Registration Dossier

Reference substances

Reference substances

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General information

Inventory

EC number:
201-746-1
EC name:
Caryophyllene
CAS number:
87-44-5

No inventory information available

Reference substance information

IUPAC name:
4,11,11-trimethyl-8-methylenebicyclo[7.2.0]undec-4-ene
Synonyms
Names:
(E)-beta caryophyllene
Beta Caryophyllene
Bicyclo[7.2.0]undec-4-ene, 4,11,11-trimethyl-8-methylene-, (1R,4E,9S)-
Bicyclo[7.2.0]undec-4-ene, 4,11,11-trimethyl-8-methylene-, [1R-(1R,4E,9S)]-
Identifier:
IUPAC name
(1R,4E,9S)-4,11,11-trimethyl-8-methylenebicyclo[7.2.0]undec-4-ene
Identifier:
IUPAC name
(1R,4E,9S)-4,11,11-trimethyl-8-methylidenebicyclo[7.2.0]undec-4-ene
Identifier:
other: InChl
1S/C15H24/c1-11-6-5-7-12(2)13-10-15(3,4)14(13)9-8-11/h6,13-14H,2,5,7-10H2,1,3-4H3/b11-6-/t13-,14-/m1/s1
Identifier:
other: SMILES notation
C=C2CCC=C(C)CC[C@@H]1[C@@H]2CC1(C)C
Identifier:
other: SMILES notation
C\C\1=C\CCC(=C)[C@H]2CC(C)(C)[C@@H]2CC1

CAS information

CAS number:
87-44-5

Related substances

Identifiers of related substances
Identifier:
CAS number
Identity:
13877-93-5

Molecular and structural information

Molecular formula:
C15H24
Molecular weight:
204.351
SMILES notation:
C\C\1=C/CCC(=C)[C@H]2CC(C)(C)[C@@H]2CC1
InChl:
InChI=1/C15H24/c1-11-6-5-7-12(2)13-10-15(3,4)14(13)9-8-11/h6,13-14H,2,5,7-10H2,1,3-4H3
Structural formula:
Chemical structure