chempirical

Humulene

C15H24CAS 6753-98-6204.36 g/mol

Open in Covalent MOL file
Alkene

Properties

Molecular formula
C15H24
Molar mass
204.36 g/mol
Exact mass
204.1878 Da
Density
0.8953 g/mL (at 20 °C)
Melting point
below 25 °C
Boiling point
123 °C
logP
5.04Crippen estimate
Polar surface area
0.0 Ų
H-bond donors / acceptors
0 / 0
Rotatable bonds
0
Double bonds
E, EE/Z, in SMILES order

Identifiers

CAS number
6753-98-6
SMILES
C/C1=CCC/C(C)=C/CC(C)(C)/C=C/C1
InChIKey
FAMPSKZZVDUYOS-HRGUGZIWSA-N
InChI
InChI=1S/C15H24/c1-13-7-5-8-14(2)10-12-15(3,4)11-6-9-13/h6-7,10-11H,5,8-9,12H2,1-4H3/b11-6+,13-7+,14-10+

Weigh it out

Type any one amount. The others follow from the molar mass and density.

Names and synonyms

6 names
  • 1,4,8-Cycloundecatriene, 2,6,6,9-tetramethyl-, (1E,4E,8E)-
  • 1,4,8-Cycloundecatriene, 2,6,6,9-tetramethyl-, (E,E,E)-
  • α-Humulene
  • (1E,4E,8E)-2,6,6,9-Tetramethyl-1,4,8-cycloundecatriene
  • α-Caryophyllene
  • (±)-α-Humulene

Work with Humulene

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Boiling point under vacuumAt any pressure, from its normal boiling point Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Squalene111-02-441 % similar 1-Methylcyclopentene693-89-036 % similar trans-Farnesol106-28-536 % similar Solanesol13190-97-136 % similar Geranylgeraniol24034-73-936 % similar Farnesol4602-84-036 % similar 1-Methyl-1,4-cyclohexadiene4313-57-935 % similar Methylcyclohexene591-49-135 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

n-Nonylbenzene1081-77-2 (-)-Isolongifolene1135-66-6 3,5-Di-tert-butyltoluene15181-11-0 β-Farnesene18794-84-8 (-)-Cedrene469-61-4 Longifolene475-20-7 γ-Bisabolene495-62-5 (-)-β-Elemene515-13-9

Elsewhere

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