β-Santalene

β-Santalene
Compound Structure:
Synonyms: BETA-SANTALENE; 511-59-1 ;(-)-beta-Santalene ;(+/-)-beta-Santalene ;(1S-exo)-2-methyl-3-methylene-2-(4-methyl-3-pentenyl)bicyclo[2.2.1]heptane
Compound ID: NMPC-1652
PubChem ID:

10889018
Molecular Formula: C15H24
Canonical SMILES: CC(=CCCC1(C2CCC(C2)C1=C)C)C
InChIKey: PGBNIHXXFQBCPU-ILXRZTDVSA-N
About the compound:

GHS Hazard Statements

Not Classified

Reported as not meeting GHS hazard criteria by 89 of 89 companies. For more detailed information, please visit ECHA C&L website.

First Aid

(-)-beta-santalene is a sesquiterpene and carbobicyclic compound that is bicyclo[2.2.1]heptane in which the hydrogens at position 3 are substituted by a methylidene group, while the 2-exo- and 2-endo- hydrogens are subsitituted by 2-methylpent-2-en-5-yl and methyl groups, respectively (the 1S,2R,4R enantiomer). It has a role as a plant metabolite. It is a sesquiterpene, a bridged compound, a carbobicyclic compound and a polycyclic olefin.
Properties:

Chemical and Physical Properties

Property Name

Property Value

Molecular Weight

204.35 g/mol

XLogP3-AA

5.3

Hydrogen Bond Donor Count

0

Hydrogen Bond Acceptor Count

0

Rotatable Bond Count

3

Exact Mass

204.187800766 g/mol

Monoisotopic Mass

204.187800766 g/mol

Topological Polar Surface Area

0Ų

Heavy Atom Count

15

Formal Charge

0

Complexity

293

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: Mucuna pruriens
Plumeria alba
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