Identification

PhytoHub ID
PHUB000076
Name
Perillyl aldehyde
Synonyms
  • Perillaldehyde
CAS Number
Not Available
Average Mass
150.221
Monoisotopic Mass
150.104465071
Chemical Formula
C10H14O
IUPAC Name
(+)-perillaldehyde
InChI Key
RUMOYJJNUMEFDD-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C10H14O/c1-8(2)10-5-3-9(7-11)4-6-10/h3,7,10H,1,4-6H2,2H3
SMILES
[H]C(=O)C1=CCC(CC1)C(C)=C
Structure

Calculated Properties

Solubility (ALOGPS)
5.81e-01 g/l
LogS (ALOGPS)
-2.41
LogP (ALOGPS)
2.97
Hydrogen Acceptors
1
Hydrogen Donors
0
Rotatable Bond Count
2
Polar Surface Area
17.07
Refractivity
47.272099999999995
Polarizability
17.295884859075834
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-4.326978487493531
pKa (strongest acidic)
Not Available
FreewebChemaxon powered

Taxonomy

Family
Terpenoids
Class
Monoterpenoids
Sub-class
Not Available

Spectra

Record IDSourceDescriptionView
JP007566MassBankEI-B Spectrum - -, [M]+*View Spectra
JP008695MassBankEI-B Spectrum - -, [M]+*View Spectra

Metabolism

PrecursorMetaboliteSpeciesBiofluidsFormulaMonoisotopic mass
Perillyl aldehyde Perillyl aldehyde metabolite 1rabbiturineC10H16O152.120115135 Publications
Perillyl aldehyde Perillyl aldehyde metabolite 2rabbiturineC10H18O154.1357652 Publications
Perillyl aldehyde Perillyl aldehyde metabolite 3rabbiturineC10H14O2166.099379691 Publications
Perillyl aldehyde Perillyl aldehyde metabolite 4rabbiturineC10H12O2164.083729626 Publications
Back