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Mixture 5.46: rac-1-(2-((1S,2R)-4,4-Bis(methoxymethyl)-2-((E)-prop-1-enyl)cyclopentyl)ethylsulfonyl)benzene (major d.r.) and rac-1-(2-((1S,2R)-4,4-bis(methoxymethyl)-2-((Z)-prop-1-enyl)cyclopentyl)ethylsulfonyl)-benzene (minor d.r.)

18th July 2013 @ 11:38

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Compound

ChemSpider ID
*#Name of Compound mol file	E&Z_rac-1-(2-((1S,2R)-4,4-Bis(methoxymethyl)-2-((E)-prop-1-enyl)cyclopentyl)ethylsulfonyl)benzene .mol

Description and Tags

Description
Tags (separated by comma)

Identifiers

*Chemical Name	rac-1-(2-((1S,2R)-4,4-Bis(methoxymethyl)-2-((E)-prop-1-enyl)cyclopentyl)ethylsulfonyl)benzene and rac-1-(2-((1S,2R)-4,4-bis(methoxymethyl)-2-((Z)-prop-1-enyl)cyclopentyl)ethylsulfonyl)-benzene
Common Name
Synonym

Spectra

	*#Spectrum jcamp file	*Spectrum Type	Comments	OpenData	Image or PDF
Spectrum 1	H NMR 5.46 .jdx	H NMR	¹H NMR (400 MHz, CDCl₃): δ (ppm) = 7.990 – 7.915 (2H, m, H^{o-Ph minor}), 7.896 – 7.866 (2H, m, H^{o-Ph major}), 7.670 – 7.634 (1H, m, H^{p-Ph minor}), 7.651 (1H, t, J = 7.5 Hz, H^{p-Ph minor}), 7.597 – 7.543 (2H, m, H^{m-Ph minor}), 7.562 (2H, t, J = 7.5 Hz, H^{m-Ph minor}), 5.471 – 5.326 (1H, m, H^{11 minor}), 5.368 (1H, dq, J = 15.1, 6.5 Hz, H^{11 major}), 5.180 – 5.075 (1H, m, H^{11 minor}), 5.150 (1H, fs ddq, J = 15.1, 8.0, 1.0 Hz, H^{10 major}), 3.319 (6H, s, H^{1 minor}), 3.289 (6H, s, H^1major), 3.214 – 3.035 (10H, m, H^{2 major + minor}+ H^{9 minor}), 3.072 (2H, dd, J = 9.0, 7.5 Hz, H^{9 major}), 2.400 (1H, m, H^{7 minor}), 2.033 – 1.816 (2H, m, H^{7 major}+ H), 1.781 – 1.655 (4H, m), 1.609 (3H, dd, J = 6.5, 1.5 Hz, H^{12 major}), 1.558 (3H, dd, J = 7.0, 1.7 Hz, H^{12 minor}), 1.534 – 1.382 (3H, m), 1.318 – 1.117 (4H, m), 1.033 (1H, dd, J = 13.1, 11.0 Hz, H^minor), 0.974 (1H, dd, J = 13.1, 11.0 Hz, H^major).	Y	H NMR 5.46 .pdf
Spectrum 2	C NMR 5.46 .jdx	C NMR	¹³C NMR (100.5 MHz, CDCl₃): δ (ppm) = 139.27 (C^{i-Ph major}), 139.21 (C^{i-Ph minor}), 133.54 (CH^{p-Ph/10 major}), 133.54 (CH^{p-Ph/10 minor}), 133.52 (CH^{p-Ph/10 major}), 133.34 (CH^{p-Ph/10 minor}), 129.16 (4CH^{m-Ph major + minor}), 127.99 (4CH^{o-Ph major + minor}), 125.81 (CH^{11 major}), 124.87 (CH^{11 minor}), 77.75 (CH₂^{2 minor}), 77.71 (CH₂^{2 major}), 77.67 (2CH₂^{2 major + minor}), 59.18 (4CH₃^{1 major + minor}), 55.32 (CH₂^{9 minor}), 55.24 (CH₂^{9 major}), 49.31 (CH^{7 major}), 45.73 (C^{3 minor}), 45.39 (C^{3 major}), 44.61 (CH^{7 minor}), 43.74 (CH^{6 major}), 43.42 (CH^{6 minor}), 39.84 (CH₂^{4/5 major}), 39.75 (CH₂^{4/5 minor}), 38.59 (CH₂^{4/5 minor}), 38.43 (CH₂^{4/5 major}), 26.60 (CH₂^{8 minor}), 26.25 (CH₂^{8 major}), 17.88 (CH₃^{12 major}), 13.24 (CH₃^{12 minor}).	Y	C NMR 5.46 .pdf
Spectrum 3	C NMR DEPT 135 5.46 .jdx	C NMR	DEPT 135	Y	C NMR DEPT135 5.46 .pdf
Spectrum 4	C NMR DEPT15 5.46 .jdx	C NMR	DEPT 15	Y	C NMR DEPT15 5.46 .pdf
Spectrum 5		2D NMR 1H-1H COSY	1H-1H COSY	Y	2D NMR COSY1H 5.46 .pdf
Spectrum 6		2D NMR 13C-1H HMQC	13C-1H HMQC	Y	2D NMR HMQC 13C-1H 5.46 .pdf
Spectrum 7		Electron Impact	HRMS (EI): Found: [M – MeOH]⁺, 334.1597. [C₁₉H₂₆O₃S]⁺ requires: 334.1603	Y	HREI.JPG
Spectrum 8		Electron Impact	LRMS (EI): m/z: 334 ([M – MeOH]⁺, 3%), 289 ([M – Ph]⁺, 20%), 192 (29%), 160 (100%).	Y	LR.JPG
Spectrum 9		Infrared	IR (thin film): = 2922 (m), 2865 (m), 2824 (m), 1448 (s), 1308 (s), 1138 (s), 1107 (s), 1085 (s), 968 (s), 729 (s), 684 (s), 533 (s) cm^–1	Y	IR.JPG
Spectrum 10

Properties

Experimental Physico-chemical Properties

Property	Value	Unit	Comments
Experimental Boiling Point
Experimental Flash Point
Experimental Freezing Point
Experimental Gravity
Experimental Ionization Potent
Experimental LogP
Experimental Melting Point
Experimental Optical Rotation
Experimental Refraction Index
Experimental Solubility
Experimental Vapor Pressure
Non Water Solubility
Non Water Solubility

Spectroscopy

Property	Value	Unit	Comments
Lambda Max

Miscellaneous

Property	Value	Unit	Comments
Appearance	Pale yellow oil
Bio Activity
Chemical Class
Compound Source
Drug Status
Exposure Limits
Exposure Limits Niosh Rel
Exposure Routes
First-Aid
Incompatability
Personal Protection
Safety
Stability
Symptoms
Target Organs
Therapeutical Effect
Toxicity

Attached Files

Lee Y.W. (ywl1g11) | View Source | ForChemSpider | Comments (0)

Mixture 5.30b: rac-(R,3E)-5-((2R,3S,3aS,7aS)-2-Butyl-2,3,3a,4,7,7a-hexahydro-1H-inden-3-yl)-1-phenylpent-3-en-1-ol and rac-(S,3E)-5-((2R,3S,3aS,7aS)-2-butyl-2,3,3a,4,7,7a-hexahydro-1H-inden-3-yl)-1-phenylpent-3-en-1-ol

18th July 2013 @ 11:15

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Compound

ChemSpider ID
*#Name of Compound mol file	R&S_rac-(R,3E)-5-((2R,3S,3aS,7aS)-2-Butyl-2,3,3a,4,7,7a-hexahydro-1H-inden-3-yl)-1-phenylpent-3-en-1-ol .mol

Description and Tags

Description
Tags (separated by comma)

Identifiers

*Chemical Name	rac-(R,3E)-5-((2R,3S,3aS,7aS)-2-Butyl-2,3,3a,4,7,7a-hexahydro-1H-inden-3-yl)-1-phenylpent-3-en-1-ol and rac-(S,3E)-5-((2R,3S,3aS,7aS)-2-butyl-2,3,3a,4,7,7a-hexahydro-1H-inden-3-yl)-1-phenylpent-3-en-1-ol
Common Name
Synonym

Spectra

	*#Spectrum jcamp file	*Spectrum Type	Comments	OpenData	Image or PDF
Spectrum 1	H NMR 5.30b se2209jst2 .jdx	H NMR	¹H NMR (400 MHz, CDCl₃): δ (ppm) = 7.270 – 7.162 (10H, m, H^{Ar major + minor}), 5.613 – 5.476 (6H, m, 2H¹¹+ 2H¹²+ 2H⁶), 5.356 – 5.283 (2H, m, H^{5 major + minor}), 4.624 – 4.584 (2H, m, H^{3 major + minor}), 2.443 – 2.319 (4H, m, H^{4 major + minor}), 2.197 – 1.960 (10H, m, H^{major + minor}), 1.695 – 1.587 (4H, m, H^{major + minor}), 1.528 – 1.389 (6H, m, H^{major + minor}), 1.359 – 0.964 (18H, m, H^{major + minor}), 0.813 (6H, br t, J = 7.0 Hz, H^{20 major + minor})	Y	H NMR 5.30b .pdf
Spectrum 2	C NMR 5.30b se2209jst2 .jdx	C NMR	¹³C NMR (100.5 MHz, CDCl₃): δ (ppm) = 143.99 (2C^{i-Ph major + minor}), 133.62 (2CH^{5 major + minor}), 128.33 (4CH^{m-Ph major + minor}), 127.38 (2CH^11/12), 127.28 (2CH^11/12), 126.37 (2CH^{p-Ph major + minor}), 127.04 (2CH^{6 major + minor}), 125.83 (2CH^{o-Ph minor}), 125.79 (2CH^{o-Ph major}), 73.58 (CH^{3 minor}), 73.54 (CH^{3 major}), 52.09 (CH^{8 minor}), 52.06 (CH^{8 major}), 47.08 (CH^{9 minor}), 47.03 (CH^{9 major}), 42.76 (2CH^{4 major + minor}), 42.25 (CH^{16 minor}), 42.21 (CH^{16 major}), 40.03 (2CH^{14 major + minor}), 36.92 (2CH₂^{major + minor}), 36.67 (2CH₂^{major + minor}), 36.55 (CH₂^{7 minor}), 36.49 (CH₂^{7 major}), 32.37 (2CH₂^{major + minor}), 31.50 (2CH₂^{major + minor}), 30.69 (2CH₂^{major + minor}), 22.91 (2CH₂^{major + minor}), 14.15 (2CH₃^{20 major + minor})	Y	C NMR 5.30b .pdf
Spectrum 3	C NMR DEPT45 5.30b - se2209jst2 .jdx	C NMR	DEPT 45	Y	C NMR DEPT45 5.30b .pdf
Spectrum 4	C NMR DEPT135 5.30b se2209jst2 .jdx	C NMR	DEPT 135	Y	C NMR DEPT135 5.30b .pdf
Spectrum 5		2D NMR 1H-1H COSY	COSY 1H-1H	Y	2D NMR 1H1H COSY 5.30b .pdf
Spectrum 6		2D NMR 13C-1H HQMC	HMQC 13C-1H	Y	2D NMR HMQC 13C-1H .pdf
Spectrum 7		Electron Impact	LRMS (EI): m/z: 321 ([M – H₂O + H]⁺, 6%), 320 ([M – H₂O]⁺, 27%), 192 (5%), 130 (100%).	Y	LR.JPG
Spectrum 8		Infrared	IR (thin film): = 3380 (w, br), 3024 (w), 2956 (m), 2911 (m, br), 1459 (m), 1433 (m), 1021 (m), 971 (m), 756 (m), 692 (s), 669 (s) cm^–1	Y	IR.JPG
Spectrum 9
Spectrum 10

Properties

Experimental Physico-chemical Properties

Property	Value	Unit	Comments
Experimental Boiling Point
Experimental Flash Point
Experimental Freezing Point
Experimental Gravity
Experimental Ionization Potent
Experimental LogP
Experimental Melting Point
Experimental Optical Rotation
Experimental Refraction Index
Experimental Solubility
Experimental Vapor Pressure
Non Water Solubility
Non Water Solubility

Spectroscopy

Property	Value	Unit	Comments
Lambda Max

Miscellaneous

Property	Value	Unit	Comments
Appearance	Pale yellow oil
Bio Activity
Chemical Class
Compound Source
Drug Status
Exposure Limits
Exposure Limits Niosh Rel
Exposure Routes
First-Aid
Incompatability
Personal Protection
Safety
Stability
Symptoms
Target Organs
Therapeutical Effect
Toxicity

Attached Files

Lee Y.W. (ywl1g11) | View Source | ForChemSpider | Comments (0)

Mixture 5.30a: rac-(R,3E)-5-((2S,3R,3aS,7aS)-2-Butyl-2,3,3a,4,7,7a-hexahydro-1H-inden-3-yl)-1-phenylpent-3-en-1-ol and rac-(S,3E)-5-((2S,3R,3aS,7aS)-2-butyl-2,3,3a,4,7,7a-hexahydro-1H-inden-3-yl)-1-phenylpent-3-en-1-ol

17th July 2013 @ 16:17

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Compound

ChemSpider ID
*#Name of Compound mol file	R&S_rac-(R,3E)-5-((2S,3R,3aS,7aS)-2-Butyl-2,3,3a,4,7,7a-hexahydro-1H-inden-3-yl)-1-phenylpent-3-en-1-ol .mol

Description and Tags

Description
Tags (separated by comma)

Identifiers

*Chemical Name	rac-(R,3E)-5-((2S,3R,3aS,7aS)-2-Butyl-2,3,3a,4,7,7a-hexahydro-1H-inden-3-yl)-1-phenylpent-3-en-1-ol and rac-(S,3E)-5-((2S,3R,3aS,7aS)-2-butyl-2,3,3a,4,7,7a-hexahydro-1H-inden-3-yl)-1-phenylpent-3-en-1-ol
Common Name
Synonym

Spectra

	*#Spectrum jcamp file	*Spectrum Type	Comments	OpenData	Image or PDF
Spectrum 1	H NMR 5.30a - se2809jst1 .jdx	H NMR	¹H NMR (400 MHz, CDCl₃): δ (ppm) = 7.270 – 7.163 (10H, m, H^{Ar major + minor}), 5.615 – 5.440 (6H, m, 2H¹¹+ 2H¹²+ 2H⁶), 5.345 – 5.264 (2H, m, H^{5 major + minor}), 4.603 (2H, br dd, J = 7.3, 5.3 Hz, H^{3 major + minor}), 2.444 – 2.316 (4H, m, H^{4 major + minor}), 2.134 – 1.869 (12H, m, H^{major + minor}), 1.802 – 1.254 (13H, m, H^{major + minor}), 1.209 – 0.960 (13H, m, H^{major + minor}), 0.807 (6H, br t, J = 7.2 Hz, H^{20 major + minor})	Y	H NMR 5.30a .pdf
Spectrum 2	C NMR 5.30a - se2809jst1 .jdx	C NMR	¹³C NMR (100.5 MHz, CDCl₃): δ (ppm) = 143.97 (2C^{i-Ph major + minor}), 133.83 (CH^{5 major}), 133.79 (CH^{5 minor}), 128.31 (4CH^{m-Ph major + minor}), 128.31 (2CH^11/12), 126.37 (2CH^11/12), 126.26 (CH^{6 major}), 126.23 (CH^{6 minor}), 125.99 (2CH^{p-Ph major + minor}), 125.82 (2CH^{o-Ph minor}), 125.79 (2CH^{o-Ph major}), 73.54 (CH^{3 minor}), 73.50 (CH^{3 major}), 50.87 (CH^{8 minor}), 50.82 (CH^{8 major}), 44.03 (CH^{9 minor}), 44.00 (CH^{9 major}), 42.79 (2CH^{4 major + minor}), 40.22 (CH^{16 major}), 40.17 (CH^{16 minor}), 38.09 (2CH₂^{major + minor}), 38.09 (2CH₂^{7 major + minor}), 37.02 (CH^{14 minor}), 36.99 (CH^{14 major}), 34.89 (2CH₂^{major + minor}), 30.97 (2CH₂^{major + minor}), 27.77 (2CH₂^{major + minor}), 27.63 (2CH₂^{major + minor}), 22.91 (2CH₂^{major + minor}), 14.12 (2CH₃^{20 major + minor})	Y	C NMR 5.30a .pdf
Spectrum 3	C NMR DEPT45 5.30a - se2809jst1 .jdx	C NMR	DEPT 45	Y	C NMR DEPT45 5.30a .pdf
Spectrum 4	C NMR DEPT135 5.30a - se2809jst1 .jdx	C NMR	DEPT 135	Y	C NMR DEPT135 5.30a .pdf
Spectrum 5		2D NMR 1H-1H COSY	COSY 1H-1H	Y	2D NMR 1H1H COSY 5.30a .pdf
Spectrum 6		2D NMR 13C-1H HMQC	HMQC 13C-1H	Y	2D NMR 13C1H HMQC 5.30a .pdf
Spectrum 7		Electron Impact	LRMS (EI): m/z: 321 ([M – H₂O]⁺, 11%), 232 ([M – BnOH + H]⁺, 5%), 175 (29%), 130 (32%), 107 (100%)	Y	LR.JPG
Spectrum 8		Infrared	IR (thin film): = 3353 (w, br), 3028 (w), 2922 (m, br), 1452 (m), 1024 (m), 975 (m), 745 (m), 688 (s) cm^–1	Y	IR.JPG
Spectrum 9
Spectrum 10

Properties

Experimental Physico-chemical Properties

Property	Value	Unit	Comments
Experimental Boiling Point
Experimental Flash Point
Experimental Freezing Point
Experimental Gravity
Experimental Ionization Potent
Experimental LogP
Experimental Melting Point
Experimental Optical Rotation
Experimental Refraction Index
Experimental Solubility
Experimental Vapor Pressure
Non Water Solubility
Non Water Solubility

Spectroscopy

Property	Value	Unit	Comments
Lambda Max

Miscellaneous

Property	Value	Unit	Comments
Appearance	Pale yellow oil
Bio Activity
Chemical Class
Compound Source
Drug Status
Exposure Limits
Exposure Limits Niosh Rel
Exposure Routes
First-Aid
Incompatability
Personal Protection
Safety
Stability
Symptoms
Target Organs
Therapeutical Effect
Toxicity

Attached Files

Lee Y.W. (ywl1g11) | View Source | ForChemSpider | Comments (0)

Mixture 3.70: Rac-(2aR,4[E/Z],4aR,7aS,7bR)-1,1-Bis(methoxymethyl)-4-hexylidenedecahydro-1H-cyclopenta[cd]indene

17th July 2013 @ 15:14

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Compound

ChemSpider ID
*#Name of Compound mol file	Structure_3.70.mol

Description and Tags

Description	Mixture 3.70 in J.Stec's thesis
Tags (separated by comma)	tricyclic zirconacyles

Identifiers

*Chemical Name	Rac-(2aR,4[E/Z],4aR,7aS,7bR)-1,1-Bis(methoxymethyl)-4-hexylidenedecahydro-1H-cyclopenta[cd]indene
Common Name
Synonym

Spectra

	*#Spectrum jcamp file	*Spectrum Type	Comments	OpenData	Image or PDF
Spectrum 1	HNMR.jdx	HNMR	¹H NMR (400 MHz, CDCl₃): δ (ppm) = 5.196 – 5.157 (2H, m, H^{14 major + minor}), 3.383 (2H, d, J = 9.0 Hz, H^{2 major + minor}), 3.345 (6H, s, H^{1 major + minor}), 3.313 (6H, s, H^{1 major + minor}), 3.345 – 3.313 (4H, m, H^{2 major + minor}), 3.230 (1H, d, J = 8.8 Hz, H^{2 major}), 3.225 (1H, d, J = 8.8 Hz, H^{2 minor}), 2.538 (1H, dd, J = 17.3, 7.8 Hz, H^{13 minor}), 2.421 (1H, dd, J = 15.0, 6.0 Hz, H^{13 major}), 2.363 – 2.190 (4H, m, major + minor), 2.001 – 1.832 (6H, m, major + minor), 1.800 – 1.502 (14H, m, major + minor), 1.352 – 1.194 (14H, m, major + minor), 1.152 – 0.918 (4H, m, major + minor), 0.884 (6H, t, J = 6.8 Hz, H^{19 major + minor}).	Y	HNMR.pdf
Spectrum 2	CNMR.jdx	CNMR	¹³C NMR (100.5 MHz, CDCl₃): δ (ppm) = 152.16 (C^{12 major}), 151.44 (C^{12 minor}), 123.28 (CH^{14 minor}), 122.41 (CH^{14 major}), 78.50 (2CH₂^{2 major + minor}), 74.53 (2CH₂^{2 major + minor}), 59.18 (2CH₃^{1 major + minor}), 58.91 (2CH₃^{1 major + minor}), 55.73 (C^{3 major}), 55.60 (C^{3 minor}), 53.78 (CH^minor), 53.24 (CH^major), 41.70 (CH^major), 41.52 (CH^minor), 39.21 (CH^major), 38.83 (CH ^minor), 38.67 (CH^major), 36.56 (CH ^minor), 36.27 (CH₂^{13 minor}), 35.06 (CH₂^major), 34.95 (CH₂^minor), 32.12 (CH₂^{13 major}), 31.66 (CH₂^minor), 31.52 (CH₂^major), 29.91 (CH₂^minor ), 29.51 (CH₂^major) 29.35 (2CH₂^{major + minor}), 29.13 (CH₂^major), 27.74 (CH₂^minor), 24.97 (CH₂^minor), 24.84 (CH₂^major), 23.22 (CH₂^minor), 23.19 (CH₂^major), 22.63 (CH₂^minor), 22.59 (CH₂^major), 14.08 (2CH₃^{19 major + minor}).	Y	CNMR.pdf
Spectrum 3	CDEPT.jdx	CNMR		Y	CDEPT.pdf
Spectrum 4		Electron Impact	HRMS (EI): Found: [M]⁺, 320.2710. C₂₁H₃₆O₂ requires: 320.2715. LRMS (EI): m/z: 322 ([M + 2H]^+·, 5%), 321 ([M + H]^+·, 23%), 320 ([M]^+·, 28%), 289 ([M – MeOH + H]^+·, 46%), 288 ([M – MeOH]^+·, 56%), 243 (65%), 203 (100%).	Y	HRMS.gif LRMS.gif
Spectrum 5		Infrared	IR (thin film): = 2926 (s), 2854 (s), 1452 (m), 1202 (m), 1111 (s), 956 (m) cm^–1.	Y	IR.gif
Spectrum 6		2D NMR 1H-13C Long-range correlation		Y	CHNMR.pdf
Spectrum 7		2D NMR 1H-1H COSY		Y	HHCOSYNMR.pdf
Spectrum 8
Spectrum 9
Spectrum 10

Properties

Experimental Physico-chemical Properties

Property	Value	Unit	Comments
Experimental Boiling Point
Experimental Flash Point
Experimental Freezing Point
Experimental Gravity
Experimental Ionization Potent
Experimental LogP
Experimental Melting Point
Experimental Optical Rotation
Experimental Refraction Index
Experimental Solubility
Experimental Vapor Pressure
Non Water Solubility
Non Water Solubility

Spectroscopy

Property	Value	Unit	Comments
Lambda Max

Miscellaneous

Property	Value	Unit	Comments
Appearance	Pale yellow oil
Bio Activity
Chemical Class
Compound Source
Drug Status
Exposure Limits
Exposure Limits Niosh Rel
Exposure Routes
First-Aid
Incompatability
Personal Protection
Safety
Stability
Symptoms
Target Organs
Therapeutical Effect
Toxicity

Attached Files

Hartke A. (ah31g11) | View Source | ForChemSpider | Comments (0)

Mixture 3.65/3.66/3.67: Rac-(3aR,9aS)-1-Hexyl-3a,4,9,9a-tetrahydro-1H-cyclopenta[b]naphtalene, rac-(3aS,9aR)-2-hexylidene-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]naphtalene and rac-(3aS,9aR)-2-hexyl-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]naphtalene

17th July 2013 @ 14:21

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Compound

ChemSpider ID
*#Name of Compound mol file	Structure_3.65_3.66_3.67.mol

Description and Tags

Description	Mixture of compounds 3.65/3.66/3.67 in J.Stec's thesis
Tags (separated by comma)	zirconocene, alkyl carbenoid

Identifiers

*Chemical Name	Rac-(3aR,9aS)-1-Hexyl-3a,4,9,9a-tetrahydro-1H-cyclopentanaphtalene (major compound, 3.65), rac-(3aS,9aR)-2-hexylidene-2,3,3a,4,9,9a-hexahydro-1H-cyclopentanaphtalene (minor compound, 3.66) and rac-(3aS,9aR)-2-hexyl-2,3,3a,4,9,9a-hexahydro-1H-cyclopentanaphtalene (trace, 3.67)
Common Name
Synonym

Spectra

	*#Spectrum jcamp file	*Spectrum Type	Comments	OpenData	Image or PDF
Spectrum 1	HNMR.jdx	HNMR	Note: characterisation does not contain data for the trace compound 3.67. ¹H NMR (400 MHz, CDCl₃): δ (ppm) = 7.277 – 7.120 (8H, m, H^{Ar major + minor}), 5.264 (1H, m, H⁸^minor), 5.198 (1H, br s, H⁷^major), 3.084 (1H, m), 2.914 – 2.781 (4H, m), 2.741 – 2.660 (1H, m), 2.612 – 2.307 (9H, m), 2.098 (1H, dd, J = 15.0, 6.0 Hz, H^minor), 2.015 – 1.959 (6H, m), 1.415 – 1.184 (14H, m), 0.927 – 0.892 (6H, m, H^{13 major + minor}).	Y	HNMR.pdf
Spectrum 2	CNMR.jdx	CNMR	¹³C NMR (100.5 MHz, CDCl₃): δ (ppm) = 153.39 (C^{6 major}), 141.12 (C^{6 minor}), 139.77 (C^{i-Ph major}), 139.45 (C^{i-Ph major}), 137.74 (C^{i-Ph minor}), 137.52 (C^{i-Ph minor}), 128.17 (CH^{Ar minor}), 127.28 (CH^{Ar major}), 127.12 (CH^{Ar major}), 126.70 (CH^{7 major}), 125.82 (CH^{Ar minor}), 125.69 (2CH^{Ar major}), 125.66 (CH^{Ar minor}), 125.64 (CH^{Ar minor}), 121.62 (CH^{8 minor}), 45.41 (CH^{4 major}), 42.22 (CH₂^major), 39.87 (CH₂^minor), 36.65 (CH^{3/4 minor}), 36.09 (CH^{4/3 minor}), 35.89 (CH₂^major), 35.79 (CH^{3 major}), 34.68 (CH₂^minor), 34.39 (CH₂^major), 33.19 (CH₂^minor), 32.80 (CH₂^minor), 31.72 (CH₂^major), 31.55 (CH₂^minor), 30.92 (CH₂^major), 29.47 (CH₂^minor), 29.37 (CH₂^minor), 28.83 (CH₂^major), 27.49 (CH₂^major), 22.59 (2CH₂^{major + minor}), 14.10 (2CH₃^{13 major + minor}).	Y	CNMR.pdf
Spectrum 3	CNMR.jdx	CNMR		Y	CNMR.pdf
Spectrum 4		Electron Impact	HRMS (EI): Found: [M]⁺, 254.2031. C₁₉H₂₆ requires: 254.2034.	Y	HRMS.gif
Spectrum 5		Chemical Ionization	LRMS (CI): m/z: 256 ([M]^+·, 13%), 255 ([M + H]^+·, 69%), 254 ([M]^+·, 88%), 169 (67%), 128 (79%), 104 (100%).	Y	LRMS.gif
Spectrum 6		Infrared	IR (thin film): = 2922 (s), 2854 (m), 2824 (m), 1463 (m), 733 (s) cm^–1.	Y	IR.gif
Spectrum 7		2D NMR 1H-13C Long-range correlation		Y	CHNMR.pdf
Spectrum 8		2D NMR 1H-1H COSY		Y	HHCOSYNMR.pdf
Spectrum 9
Spectrum 10

Properties

Experimental Physico-chemical Properties

Property	Value	Unit	Comments
Experimental Boiling Point
Experimental Flash Point
Experimental Freezing Point
Experimental Gravity
Experimental Ionization Potent
Experimental LogP
Experimental Melting Point
Experimental Optical Rotation
Experimental Refraction Index
Experimental Solubility
Experimental Vapor Pressure
Non Water Solubility
Non Water Solubility

Spectroscopy

Property	Value	Unit	Comments
Lambda Max

Miscellaneous

Property	Value	Unit	Comments
Appearance	Colourless Oil
Bio Activity
Chemical Class
Compound Source
Drug Status
Exposure Limits
Exposure Limits Niosh Rel
Exposure Routes
First-Aid
Incompatability
Personal Protection
Safety
Stability
Symptoms
Target Organs
Therapeutical Effect
Toxicity

Attached Files

Hartke A. (ah31g11) | View Source | ForChemSpider | Comments (0)

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