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(±)-trans-Alpha-Bergamotene

CAT: 0572-TRC-B318460-5MGSize: 5 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-B318460-5MGSize:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
17829-53-7
Synonyms
Bicyclo[3.1.1]hept-2-ene, 2,6-dimethyl-6-(4-methyl-3-penten-1-yl)-, (1R,5R,6S)-rel-; 2-Norpinene, 2,6-dimethyl-6-(4-methyl-3-pentenyl)-, trans- (8CI); Bicyclo[3.1.1]hept-2-ene, 2,6-dimethyl-6-(4-methyl-3-pentenyl)-, (1R,5R,6S)-rel- (9CI); Bicyclo[3.1.1]hept-2-ene, 2,6-dimethyl-6-(4-methyl-3-pentenyl)-, (1α,5α,6α)-; rel-(1R,5R,6S)-2,6-Dimethyl-6-(4-methyl-3-penten-1-yl)bicyclo[3.1.1]hept-2-ene; (±)-trans-α-Bergamotene; α-exo-Bergamotene; (±)-exo-α-Bergamotene
Hazard Statement
Not a hazardous substance according to GHS.
Purity
>95% (GC)
Smiles
CC(=CCC[C@]1(C)[C@H]2CC=C(C)[C@@H]1C2)C
Molecular Formula
C15 H24
Molecular Weight
204.351
InChI
InChI=1S/C15H24/c1-11(2)6-5-9-15(4)13-8-7-12(3)14(15)10-13/h6-7,13-14H,5,8-10H2,1-4H3/t13-,14-,15+/m0/s1
Additionnal Information
IUPAC name: (1S,5S,6R)-4,6-dimethyl-6-(4-methylpent-3-enyl)bicyclo[3.1.1]hept-3-ene
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

Trans-alpha-Bergamotene

(-)-exo-alpha-bergamotene is an alpha-bergamotene that has (1S,5S,6R)-configuration.

CAS Number17829-53-7
PubChem CID6429302
IUPAC Name(1S,5S,6R)-2,6-dimethyl-6-(4-methylpent-3-enyl)bicyclo[3.1.1]hept-2-ene
Molecular FormulaC15H24
Molecular Weight204.35
XLogP4.8
Topological Polar Surface Area0
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count0
Rotatable Bond Count3
Heavy Atom Count15
Formal Charge0
Complexity304
SMILES
CC1=CC[C@H]2C[C@@H]1[C@]2(C)CCC=C(C)C
InChI
InChI=1S/C15H24/c1-11(2)6-5-9-15(4)13-8-7-12(3)14(15)10-13/h6-7,13-14H,5,8-10H2,1-4H3/t13-,14-,15+/m0/s1
InChIKey
YMBFCQPIMVLNIU-SOUVJXGZSA-N
Chemical Structure
2D Structure
2D structure of Trans-alpha-Bergamotene
CAS: 17829-53-7
CID: 6429302
Formula: C15H24
MW: 204.35
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight204.35
XLogP34.8
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count0
Rotatable Bond Count3
Exact Mass204.187800766
Monoisotopic Mass204.187800766
Topological Polar Surface Area0 Ų
Heavy Atom Count15
Formal Charge0
Complexity304
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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