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26259-79-0 molecular structure
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1,8,8-trimethyl-5-methylidenecycloundeca-1,6-diene

ChemBase ID: 139269
Molecular Formular: C15H24
Molecular Mass: 204.35106
Monoisotopic Mass: 204.18780077
SMILES and InChIs

SMILES:
CC1=CCCC(=C)C=CC(CCC1)(C)C
Canonical SMILES:
C=C1CCC=C(C)CCCC(C=C1)(C)C
InChI:
InChI=1S/C15H24/c1-13-7-5-8-14(2)10-12-15(3,4)11-6-9-13/h7,10,12H,2,5-6,8-9,11H2,1,3-4H3
InChIKey:
FNXUOGPQAOCFKU-UHFFFAOYSA-N

Cite this record

CBID:139269 http://www.chembase.cn/molecule-139269.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,8,8-trimethyl-5-methylidenecycloundeca-1,6-diene
IUPAC Traditional name
gamma-humulene
Synonyms
trans,trans-5-Methylene-1,8,8-trimethyl-1,6-cycloundecadiene
Isohumulene
γ-Humulene
反,反-5-亚甲基-1,8,8-三甲基-1,6-环十一烷二烯
异律草烯
γ-律草烯
CAS Number
26259-79-0
Beilstein Number
1943966
PubChem SID
162233517
24878178
PubChem CID
24798696

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
53678 external link Add to cart Please log in.
Data Source Data ID
PubChem 24798696 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.9362125  LogD (pH = 7.4) 4.9362125 
Log P 4.9362125  Molar Refractivity 70.476 cm3
Polarizability 27.019737 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
194 °F expand Show data source
90 °C expand Show data source
Density
0.9 g/mL at 20 °C(lit.) expand Show data source
Refractive Index
n20/D 1.515 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
~85% (GC) expand Show data source
Grade
technical expand Show data source
Empirical Formula (Hill Notation)
C15H24 expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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