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3691-11-0 molecular structure
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(3S,3aS,5R)-3,8-dimethyl-5-(prop-1-en-2-yl)-1,2,3,3a,4,5,6,7-octahydroazulene

ChemBase ID: 156185
Molecular Formular: C15H24
Molecular Mass: 204.35106
Monoisotopic Mass: 204.18780077
SMILES and InChIs

SMILES:
C[C@H]1CCC2=C(CC[C@H](C[C@@H]12)C(=C)C)C
Canonical SMILES:
CC(=C)[C@@H]1CCC(=C2[C@@H](C1)[C@@H](C)CC2)C
InChI:
InChI=1S/C15H24/c1-10(2)13-7-5-11(3)14-8-6-12(4)15(14)9-13/h12-13,15H,1,5-9H2,2-4H3/t12-,13+,15-/m0/s1
InChIKey:
YHAJBLWYOIUHHM-GUTXKFCHSA-N

Cite this record

CBID:156185 http://www.chembase.cn/molecule-156185.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3S,3aS,5R)-3,8-dimethyl-5-(prop-1-en-2-yl)-1,2,3,3a,4,5,6,7-octahydroazulene
IUPAC Traditional name
α-bulnesene
Synonyms
α-Bulnesene
α-布藜烯
CAS Number
3691-11-0
MDL Number
MFCD10567352
PubChem SID
162250323
PubChem CID
94275

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
18838 external link Add to cart Please log in.
Data Source Data ID
PubChem 94275 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.4626236  LogD (pH = 7.4) 4.4626236 
Log P 4.4626236  Molar Refractivity 67.2593 cm3
Polarizability 26.500362 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Refractive Index
n20/D 1.505 expand Show data source
Optical Rotation
[α]20/D -1±0.5°, c = 1% in chloroform expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
≥85% (GC) expand Show data source
Grade
technical expand Show data source
Empirical Formula (Hill Notation)
C15H24 expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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