precursor

Showing entry for Cuminaldehyde

Identification

PhytoHub ID
PHUB000038
Name
Cuminaldehyde
Synonyms
  • Cumaldehyde
  • Cuminal
CAS Number
Not Available
Average Mass
148.205
Monoisotopic Mass
148.088815006
Chemical Formula
C10H12O
IUPAC Name
cuminaldehyde
InChI Key
WTWBUQJHJGUZCY-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C10H12O/c1-8(2)10-5-3-9(7-11)4-6-10/h3-8H,1-2H3
SMILES
[H]C(=O)C1=CC=C(C=C1)C(C)C
Structure
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure

Calculated Properties

Solubility (ALOGPS)
1.46e-01 g/l
LogS (ALOGPS)
-3.01
LogP (ALOGPS)
2.73
Hydrogen Acceptors
1
Hydrogen Donors
0
Rotatable Bond Count
2
Polar Surface Area
17.07
Refractivity
46.8328
Polarizability
17.0622681317842
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-7.103469274977909
pKa (strongest acidic)
Not Available
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Taxonomy

Family
Terpenoids
Class
Monoterpenoids
Sub-class
Not Available

Spectra

Record IDSourceDescriptionView
JP007146MassBankEI-B Spectrum - -, [M]+*View Spectra
JP008712MassBankEI-B Spectrum - -, [M]+*View Spectra
JP009603MassBankEI-B Spectrum - -, [M]+*View Spectra

Food Sources

NameGroup
CuminHerbs and Spices PublicationsShow

Metabolism

PrecursorMetaboliteSpeciesBiofluidsFormulaMonoisotopic mass
Cuminaldehyde Cuminaldehyde metabolite 1rabbiturineC10H12O2164.083729626 Publications
Cuminaldehyde Cuminaldehyde metabolite 2rabbiturineC10H12O3180.078644246 Publications
Cuminaldehyde Cuminaldehyde metabolite 3rabbiturineC10H12O3180.078644246 Publications
Cuminaldehyde Cuminaldehyde metabolite 4rabbiturineC10H10O4194.057908802 Publications
Cuminaldehyde Cuminaldehyde metabolite 5rabbiturineC10H14O150.104465071 Publications
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