Elemol

Elemol
Compound Structure:
Synonyms: Elemol;.alpha.-Elemol; .beta.-Elemol; (-)-ELEMOL; 2-[(1R,3S,4S)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]propan-2-ol; 2-((1R,3S,4S)-4-Methyl-3-(prop-1-en-2-yl)-4-vinylcyclohexyl)propan-2-ol; 2-[(1r,3s,4s)-4-ethenyl-4-methyl-3-(prop-1-en-2-yl)cyclohex
Compound ID: NMPC-1001
PubChem ID:

92138
Molecular Formula: C15H26O
Canonical SMILES: CC(=C)C1CC(CCC1(C)C=C)C(C)(C)O
InChIKey: GFJIQNADMLPFOW-VNHYZAJKSA-N
About the compound:

Elemol is a sesquiterpenoid that is isopropanol which is substituted at position 2 by a (3S,4S)-3-isopropenyl-4-methyl-4-vinylcyclohexyl group. It has a role as a fragrance and a plant metabolite. It is a sesquiterpenoid, a tertiary alcohol and an olefinic compound. 

GHS Hazard Statements

Not Classified

Reported as not meeting GHS hazard criteria by 281 of 281 companies. For more detailed information, please visit ECHA C&L website.
Properties:

Chemical and Physical Properties

Computed Properties

Property Name

Property Value

Molecular Weight

222.37 g/mol

XLogP3-AA

4.4

Hydrogen Bond Donor Count

1

Hydrogen Bond Acceptor Count

1

Rotatable Bond Count

3

Exact Mass

222.198365449 g/mol

Monoisotopic Mass

222.198365449 g/mol

Topological Polar Surface Area

20.2Ų

Heavy Atom Count

16

Formal Charge

0

Complexity

290

Isotope Atom Count

0

Defined Atom Stereocenter Count

3

Undefined Atom Stereocenter Count

0

Defined Bond Stereocenter Count

0

Undefined Bond Stereocenter Count

0

Covalently-Bonded Unit Count

1

Compound Is Canonicalized

Yes

Source: PubChem                        
Source Species: Senna occidentalis
Tithonia rotundifolia
Annona reticulata
Centratherum punctatum
Plumeria alba
Pyrenacantha staudtii
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