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87-44-5 molecular structure
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(1R,9S)-4,11,11-trimethyl-8-methylidenebicyclo[7.2.0]undec-4-ene

ChemBase ID: 109829
Molecular Formular: C15H24
Molecular Mass: 204.35106
Monoisotopic Mass: 204.18780077
SMILES and InChIs

SMILES:
CC1=CCCC(=C)[C@H]2CC(C)(C)[C@@H]2CC1
Canonical SMILES:
CC1=CCCC(=C)[C@@H]2[C@@H](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/t13-,14-/m1/s1
InChIKey:
NPNUFJAVOOONJE-ZIAGYGMSSA-N

Cite this record

CBID:109829 http://www.chembase.cn/molecule-109829.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
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
IUPAC Traditional name
(1R,9S)-4,11,11-trimethyl-8-methylidenebicyclo[7.2.0]undec-4-ene
isocaryophyllene
Synonyms
β-CARYOPHYLLENE, TECH
(1R,9S)-8-Methylen-4,11,11-trimethylbicyclo[7.2.0]undec-4-ene
(-)-Isocaryophyllene
(-)-trans-Caryophyllene
trans-(1R,9S)-8-Methylene-4,11,11-trimethylbicyclo[7.2.0]undec-4-ene
β-Caryophyllene
β-Caryophyllenetrans-(1R,9S)-8-Methylene-4,11,11-trimethylbicyclo[7.2.0]undec-4-ene
Caryophyllene
(-)-trans-Caryophyllene
(1R,9S)-8-亚甲基-4,11,11-三甲基二环[7.2.0]十一-4-烯
(-)-异丁香烯
(-)-反式石竹烯
反式-(1R,9S)-8-亚甲基-4,11,11-三甲基双环[7.2.0]十一碳-4-烯
β-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
(-)-反式石竹烯
CAS Number
87-44-5
118-65-0
EC Number
204-267-6
201-746-1
MDL Number
MFCD00135860
MFCD00075925
Beilstein Number
2044564
2326962
PubChem SID
162090499
24900952
24893184
24881170
PubChem CID
5281515
5281522
CHEBI ID
10357
CHEMBL
445740
Chemspider ID
4444848
FEMA ID
2252
Unique Ingredient Identifier
BHW853AU9H
Wikipedia Title
Caryophyllene
Council of Europe Number
2618
Flavis Number
1.007

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 Pharmacology Properties Product Information Bioassay(PubChem)
Boiling Point
129-130 °C/14 mmHg(lit.) expand Show data source
262-264 °C(lit.) expand Show data source
262-264 °F; 129-130 °C (14 mm Hg) expand Show data source
271-273 °C(lit.) expand Show data source
Flash Point
102 °C expand Show data source
204.8 °F expand Show data source
215 °F expand Show data source
96 °C expand Show data source
Density
0.893 g/mL at 20 °C(lit.) expand Show data source
0.901 g/mL at 25 °C(lit.) expand Show data source
0.902 g/mL at 20 °C(lit.) expand Show data source
0.9052 g/cm3 expand Show data source
Refractive Index
n20/D 1.496 expand Show data source
n20/D 1.497(lit.) expand Show data source
n20/D 1.5(lit.) expand Show data source
Optical Rotation
[α]20/D -27±2°, neat expand Show data source
[α]23/D -7.5°, neat expand Show data source
Organoleptic
woody; spicy expand Show data source
RTECS
DT8400000 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
1 expand Show data source
3 expand Show data source
Safety Statements
23-24/25 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves expand Show data source
Storage Temperature
2-8°C expand Show data source
Regulation Compliance
EU Regulation 1334/2008 & 178/2002 expand Show data source
FCC expand Show data source
FDA 21 CFR (172.515) expand Show data source
Allergens
no known allergens expand Show data source
Purity
≥80% expand Show data source
≥98.0% (sum of enantiomers, GC) expand Show data source
Grade
Halal expand Show data source
purum expand Show data source
Certificate of Analysis
Download expand Show data source
Empirical Formula (Hill Notation)
C15H24 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Wikipedia Wikipedia Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05212731 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - W225207 external link
Packaging
1 kg in glass bottle
Packaged in glass bottles
1 sample in glass bottle
9, 20 kg in comp drum

REFERENCES

REFERENCES

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PATENTS

PATENTS

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