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87-44-5 molecular structure
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4,11,11-trimethyl-8-methylidenebicyclo[7.2.0]undec-4-ene

ChemBase ID: 104169
Molecular Formular: C15H24
Molecular Mass: 204.35106
Monoisotopic Mass: 204.18780077
SMILES and InChIs

SMILES:
CC1=CCCC(=C)C2CC(C)(C)C2CC1
Canonical SMILES:
CC1=CCCC(=C)C2C(CC1)C(C2)(C)C
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
InChIKey:
NPNUFJAVOOONJE-UHFFFAOYSA-N

Cite this record

CBID:104169 http://www.chembase.cn/molecule-104169.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4,11,11-trimethyl-8-methylidenebicyclo[7.2.0]undec-4-ene
(4Z)-4,11,11-trimethyl-8-methylidenebicyclo[7.2.0]undec-4-ene
IUPAC Traditional name
4,11,11-trimethyl-8-methylidenebicyclo[7.2.0]undec-4-ene
caryophyllene
Synonyms
β-Caryophyllene
(-)-trans-CARYOPHYLLENE
(Z)-4,11,11-trimethyl-8-methylenebicyclo[7.2.0]undec-4-ene
CAS Number
87-44-5
EC Number
201-746-1
PubChem SID
162091581
PubChem CID
5322111

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 5322111 external link

CALCULATED PROPERTIES

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 cm3
Polarizability 26.500362 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Flash Point
93°C expand Show data source
Density
0.9 g/ml expand Show data source
Storage Condition
Room Temperature (15-30°C) expand Show data source
RTECS
DT8400000 expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Risk Statements
R:36 expand Show data source
Safety Statements
S:26 expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 02154944 external link
(β-Caryophyllene) 1 ml = approx. 0.90 g

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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