Cas no 38427-78-0 (2(3H)-Naphthalenone,4,4a,5,6,7,8-hexahydro-4,4a-dimethyl-6-(1-methylethenyl)-, (4S,4aR,6S)-)
38427-78-0 structure
Product Name:2(3H)-Naphthalenone,4,4a,5,6,7,8-hexahydro-4,4a-dimethyl-6-(1-methylethenyl)-, (4S,4aR,6S)-
CAS No:38427-78-0
MF:C15H22O
MW:218.334584712982
CID:298496
PubChem ID:7567181
Update Time:2025-04-19
2(3H)-Naphthalenone,4,4a,5,6,7,8-hexahydro-4,4a-dimethyl-6-(1-methylethenyl)-, (4S,4aR,6S)- Chemical and Physical Properties
Names and Identifiers
-
- 2(3H)-Naphthalenone,4,4a,5,6,7,8-hexahydro-4,4a-dimethyl-6-(1-methylethenyl)-, (4S,4aR,6S)-
- (-)-Nootkatone
- 2(3H)-Naphthalenone,4,4a,5,6,7,8-hexahydro-4,4a-dimethyl-6-(1-methylethenyl)-, [4S-(4a,4aa,6b)]-
- Nootkatone, (-)-
- 28834-25-5
- Q27295748
- DTXSID20904531
- 5,6-dimethyl-8-isopropenylbicyclo[4.4.0]dec-1-en-3-one
- 2(3H)-Naphthalenone, 4,4a,5,6,7,8-hexahydro-4,4a-dimethyl-6-(1-methylethenyl)-, (4S,4aR,6S)-
- (4S,4aR,6S)-4,4a-Dimethyl-6-(prop-1-en-2-yl)-4,4a,5,6,7,8-hexahydronaphthalen-2(3H)-one
- SCHEMBL335639
- ZMS1VJK5HY
- UNII-ZMS1VJK5HY
- starbld0001020
- AKOS024286995
- 38427-78-0
-
- Inchi： 1S/C15H22O/c1-10(2)12-5-6-13-8-14(16)7-11(3)15(13,4)9-12/h8,11-12H,1,5-7,9H2,2-4H3/t11-,12-,15+/m0/s1
- InChI Key： WTOYNNBCKUYIKC-SLEUVZQESA-N
- SMILES： O=C1C=C2CC[C@H](C(=C)C)C[C@]2(C)[C@@H](C)C1
Computed Properties
- Exact Mass: 218.167065321g/mol
- Monoisotopic Mass: 218.167065321g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 1
- Heavy Atom Count: 16
- Rotatable Bond Count: 1
- Complexity: 364
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 3
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- XLogP3: 3.9
- Topological Polar Surface Area: 17.1?2
Experimental Properties
- Density: >1 (Air = 1)
- Melting Point: 36-37 °C
- Flash Point: 100 °C (212 °F) - closed cup
- Refractive Index: Index of refraction: 1.5253 at 20 °C
2(3H)-Naphthalenone,4,4a,5,6,7,8-hexahydro-4,4a-dimethyl-6-(1-methylethenyl)-, (4S,4aR,6S)- Related Literature
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Rebecca J. Sowden,Samina Yasmin,Nicholas H. Rees,Stephen G. Bell,Luet-Lok Wong Org. Biomol. Chem. 2005 3 57
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Xiaodan Ouyang,Yaping Cha,Wen Li,Chaoyi Zhu,Muzi Zhu,Shuang Li,Min Zhuo,Shaobin Huang,Jianjun Li RSC Adv. 2019 9 30171
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3. Synthetic experiments in the eremophilane sesquiterpene group. Synthesis of (±)-7-epi-nootkatone and partial synthesis of valerianol. The structure of nardostachoneH. C. Odom,A. R. Pinder J. Chem. Soc. Perkin Trans. 1 1972 2193
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Simone F. Arantes,Afgan Farooq,James R. Hanson J. Chem. Res. (S) 1999 248
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Mario Pesaro,Giuliano Bozzato,Peter Schudel Chem. Commun. (London) 1968 1152
Related Categories
- Solvents and Organic Chemicals Organic Compounds Lipids and lipid-like molecules Prenol lipids Eremophilane, 8,9-secoeremophilane and furoeremophilane sesquiterpenoids
- Solvents and Organic Chemicals Organic Compounds Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids Eremophilane, 8,9-secoeremophilane and furoeremophilane sesquiterpenoids
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