CAS 87-44-5|CAS 118-65-0|(1R,9S)-4,11,11-trimethyl-8-methylidenebicyclo[7.2.0]undec-4-ene|(1R,9S)-4,11,11-trimethyl-8-methylidenebicyclo[7.2.0]undec-4-ene|β-CARYOPHYLLENE, TECH|β-Caryophyllene...

General Information

Structure

Molecular Formula

C₁₅H₂₄

Molecular Mass

204.35106

Exact Mass

204.18780077

Charge

InChI

InChI=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/t13-,14-/m1/s1

InChIKey

NPNUFJAVOOONJE-ZIAGYGMSSA-N

Canonic Smiles

CC1=CCCC(=C)[C@@H]2[C@@H](CC1)C(C2)(C)C

Isomeric Smiles

CC1=CCCC(=C)[C@H]2CC(C)(C)[C@@H]2CC1

Calculated Properties

JChem

H Acceptors

H Donor

LogD (pH = 5.5)

4.5193095

LogD (pH = 7.4)

4.5193095

Log P

4.5193095

Molar Refractivity

67.4524

Polarizability

26.500362

Polar Surface Area

0.0

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Names and Identifiers

IUPAC Traditional name

(1R,9S)-4,11,11-trimethyl-8-methylidenebicyclo[7.2.0]undec-4-ene isocaryophyllene

IUPAC name

(1R,9S)-4,11,11-trimethyl-8-methylidenebicyclo[7.2.0]undec-4-ene (1R,4Z,9S)-4,11,11-trimethyl-8-methylidenebicyclo[7.2.0]undec-4-ene

Synonyms

β-CARYOPHYLLENE, TECHβ-Caryophyllenetrans-(1R,9S)-8-Methylene-4,11,11-trimethylbicyclo[7.2.0]undec-4-eneCaryophyllene(-)-反式石竹烯β-石竹烯反式-(1R,9S)-8-亚甲基-4,11,11-三甲基二环[7.2.0]十一烷-4-烯(-)-trans-Caryophylleneβ-Caryophyllenetrans-(1R,9S)-8-Methylene-4,11,11-trimethylbicyclo[7.2.0]undec-4-ene反式-(1R,9S)-8-亚甲基-4,11,11-三甲基双环[7.2.0]十一碳-4-烯(-)-反式石竹烯(-)-trans-Caryophylleneβ-石竹烯(-)-Isocaryophyllene(1R,9S)-8-Methylen-4,11,11-trimethylbicyclo[7.2.0]undec-4-ene(-)-异丁香烯(1R,9S)-8-亚甲基-4,11,11-三甲基二环[7.2.0]十一-4-烯

Names and Identifiers

Registration numbers

CAS Number

87-44-5118-65-0

MDL Number

MFCD00075925MFCD00135860

EC Number

201-746-1204-267-6

PubChem SID

248931841620904992490095224881170

Beilstein Number

20445642326962