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

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

PrecursorMetaboliteSpeciesBiofluidsOriginFormulaMonoisotopic mass
Cuminaldehyde Cuminaldehyde metabolite 3rabbiturineNot AvailableC10H12O3180.078644246 Publications
Cuminaldehyde Cuminaldehyde metabolite 4rabbiturineNot AvailableC10H10O4194.057908802 Publications
Cuminaldehyde Cuminaldehyde metabolite 5rabbiturineNot AvailableC10H14O150.104465071 Publications
Cuminaldehyde Isopropylbenzoic acid (p-)rabbiturineunknownC10H12O2164.083729626 Publications
Cuminaldehyde 1-Hydroxyisopropylbenzoic acid (p-)rabbiturineNot AvailableC10H12O3180.078644246 Publications
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