chempirical

Bisabolol

C15H26OCAS 23089-26-1222.37 g/mol

Open in Covalent MOL file
OH
AlcoholAlkene

Properties

Molecular formula
C15H26O
Molar mass
222.37 g/mol
Exact mass
222.1984 Da
Density
0.9211 g/mL (at 20 °C)
Boiling point
153 °C (at 12 Torr)
logP
4.23Crippen estimate
Polar surface area
20.2 Ų
H-bond donors / acceptors
1 / 1
Rotatable bonds
4
Stereocentres
S, Sin SMILES atom order

Hazards

Warning
Irritant (GHS07)Environmental Hazard (GHS09)

Aggregated from 401 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P272, P273, P280, P302+P352, P321, P333+P317, P362+P364, P391, P501

Identifiers

CAS number
23089-26-1
SMILES
CC(C)=CCC[C@](C)(O)[C@@H]1CC=C(C)CC1
InChIKey
RGZSQWQPBWRIAQ-CABCVRRESA-N
InChI
InChI=1S/C15H26O/c1-12(2)6-5-11-15(4,16)14-9-7-13(3)8-10-14/h6-7,14,16H,5,8-11H2,1-4H3/t14-,15+/m1/s1

Weigh it out

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

Names and synonyms

13 names · show all
  • 3-Cyclohexene-1-methanol, α,4-dimethyl-α-(4-methyl-3-penten-1-yl)-, (αS,1S)-
  • 5-Hepten-2-ol, 6-methyl-2-(4-methyl-3-cyclohexen-1-yl)-, (-)-
  • 3-Cyclohexene-1-methanol, α,4-dimethyl-α-(4-methyl-3-pentenyl)-, [S-(R*,R*)]-
  • 3-Cyclohexene-1-methanol, α,4-dimethyl-α-(4-methyl-3-pentenyl)-, (αS,1S)-
  • (αS,1S)-α,4-Dimethyl-α-(4-methyl-3-penten-1-yl)-3-cyclohexene-1-methanol
  • (-)-α-Bisabolol
  • Levomenol
  • l-α-Bisabolol
  • α-Bisabolol, (-)-
  • (-)-(1′S,2S)-α-Bisabolol
  • α-(-)-Bisabolol
  • (-)-(4S,8S)-α-Bisabolol
  • Kamillosan

Work with Bisabolol

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 Isotope patternExact mass and the mass spectrum pattern

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Bisabolol515-69-5Enantiomer

Similar compounds

(-)-α-Terpineol10482-56-155 % similar Terpineol98-55-555 % similar Grapefruit mercaptan71159-90-549 % similar Geranyllinalool1113-21-944 % similar (±)-α-Terpinyl acetate80-26-242 % similar Dihydrolinalool18479-51-139 % similar Squalene111-02-438 % similar Squalene7683-64-938 % similar

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

Same formula

Farnesol106-28-5 trans-Nerolidol40716-66-3 Farnesol4602-84-0 Beta-Eudesmol473-15-4 Guaiol489-86-1 Patchoulol5986-55-0 Nerolidol7212-44-4

Elsewhere

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