Identification

PhytoHub ID
PHUB000038
Name
Cuminaldehyde
Systematic Name
Not Available
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

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
17.054462591504432
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-7.10346927497791
pKa (strongest acidic)
Not Available
Number of Rings
1
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
No
Veber's Rule
Yes
MDDR-like Rule
No

Taxonomy as Precursor

Family
Terpenoids
Class
Monoterpenoids
Sub-class
Not Available

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Prenol lipids
Super-class
Lipids and lipid-like molecules
Sub-class
Monoterpenoids
Direct Parent Name
Aromatic monoterpenoids
Alternative Parent Names
["Benzaldehydes", "Benzoyl derivatives", "Cumenes", "Hydrocarbon derivatives", "Monocyclic monoterpenoids", "Organic oxides", "Phenylpropanes"]
External Descriptor Annotations
["Cyclic monoterpenes", "a small molecule", "benzaldehydes"]
Substituent Names
["Aldehyde", "Aromatic homomonocyclic compound", "Aromatic monoterpenoid", "Aryl-aldehyde", "Benzaldehyde", "Benzenoid", "Benzoyl", "Cumene", "Hydrocarbon derivative", "Monocyclic benzene moiety", "Monocyclic monoterpenoid", "Organic oxide", "Organic oxygen compound", "Organooxygen compound", "P-cymene", "Phenylpropane"]

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

PrecursorMetaboliteSpeciesBiofluidsOriginTMaxCMaxUrinary ExcretionFormulaMonoisotopic mass
Cuminaldehyde Cuminaldehyde metabolite 3rabbiturineNot AvailableNot AvailableNot AvailableC10H12O3180.078644246 Publications
Cuminaldehyde Cuminaldehyde metabolite 4rabbiturineNot AvailableNot AvailableNot AvailableC10H10O4194.057908802 Publications
Cuminaldehyde Cuminaldehyde metabolite 5rabbiturineNot AvailableNot AvailableNot AvailableC10H14O150.104465071 Publications
Cuminaldehyde Isopropylbenzoic acid (p-)rabbiturineunknownNot AvailableNot AvailableC10H12O2164.083729626 Publications
Cuminaldehyde 1-Hydroxyisopropylbenzoic acid (p-)rabbiturineNot AvailableNot AvailableNot AvailableC10H12O3180.078644246 Publications

Inter-Individual Variations Metabolism

No inter-individual variations available

Back