Basic information
- CAS
17699-05-7- Standard SMILES
CC(C)=CCCC1(C)C2CC=C(C)C1C2- InChIKey
YMBFCQPIMVLNIU-UHFFFAOYSA-N- Molecular formula
- C15H24
- Average molar mass
- 204.35 g/mol
- Monoisotopic mass
- 204.18780077
Overview
Alpha-bergamotene is a sesquiterpene consisting of a bicyclo[3.1.1]hept-2-ene skeleton substituted at positions 2 and 6 by methyl groups and at position 6 by a 4-methylpent-3-en-1-yl group. It has a role as a volatile oil component and a plant metabolite. It is a sesquiterpene, a polycyclic olefin and a bridged compound.
Names & identifiers
- Preferred name
- alpha-Bergamotene
- IUPAC
- 2,6-dimethyl-6-(4-methylpent-3-enyl)bicyclo[3.1.1]hept-2-ene
- English name
- 2,6-dimethyl-6-(4-methyl-3-pentenyl)bicyclo[3.1.1]hept-2-ene
- Molecular formula
- C15H24
- Molecular weight
- 204.35
Names & synonyms
alpha-Bergamotene17699-05-7CHEBI:627552,6-dimethyl-6-(4-methylpent-3-enyl)bicyclo[3.1.1]hept-2-ene2,6-dimethyl-6-(4-methylpent-3-enyl)bicyclo(3.1.1)hept-2-eneRefChem:555404241-702-92,6-Dimethyl-6-(4-methyl-3-pentenyl)bicyclo[3.1.1]hept-2-ene2,6-dimethyl-6-(4-methylpent-3-en-1-yl)bicyclo[3.1.1]hept-2-eneBicyclo[3.1.1]hept-2-ene, 2,6-dimethyl-6-(4-methyl-3-pentenyl)-14087-02-62-Norpinene, 2,6-dimethyl-6-(4-methyl-3-pentenyl)-
Show more names
Bergamoteneα-BergamoteneBicyclo[3.1.1]hept-2-ene, 2,6-dimethyl-6-(4-methyl-3-penten-1-yl)-NISTC17699057trans-2,6-Dimethyl-6-(4-methylpent-3-enyl)-bicyclo[3.1.1]hept-2-ene
alpha-trans-Bergamotene2,6-Dimethyl-6-(4-methyl-3-penten-1-yl)bicyclo[3.1.1]hept-2-eneBicyclo(3.1.1)hept-2-ene, 2,6-dimethyl-6-(4-methyl-3-pentenyl)-.alpha.-trans-Bergamotene2,6-Dimethyl-6-(4-methyl-3-pentenyl)bicyclo(3.1.1)hept-2-eneEINECS 241-702-9.alpha.-Bergamotene2-Norpinene, 2,6-dimethyl-6-(4-methyl-3-pentenyl)
Properties
Computed structural properties
- XLogP
- 4.8
- Topological polar surface area
- 0 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 0
- Rotatable bonds
- 3
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 304
Physicochemical properties
- Boiling point
- 259.5 · 259.5±7.0 °C(Predicted)
- Density
- 0.881 · 0.881±0.06 g/cm3(Predicted)
- LogP
- 7.302 · 7.302 (est)
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS ClassificationNot Classified
Hazard information
Hazard Classes and CategoriesNot Classified
Chemistry & industry
Suppliers5 total
四川省维克奇生物科技有限公司028-81700200 18116577057 · [email protected]
BOC Sciences[email protected]
河南天孚化工有限公司+86-0371-55170693 +86-19937530512 · [email protected]
BOC Sciences+1-631-485-4226 · [email protected]
DAYANG CHEM (HANGZHOU) CO.,LTD+86-88938639 +86-17705817739 · [email protected]
Additional notes
DefinitionChEBI: Alpha-bergamotene is a sesquiterpene consisting of a bicyclo[3.1.1]hept-2-ene skeleton substituted at positions 2 and 6 by methyl groups and at position 6 by a 4-methylpent-3-en-1-yl group. It has a role as a plant metabolite and a volatile oil component. It is a bridged compound, a sesquiterpene and a polycyclic olefin.
Related reactions
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Compound notes
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