Identification

PhytoHub ID
PHUB000039
Name
Cymene-p
Systematic Name
Not Available
Synonyms
  • Cymene
  • Dolcymen
  • Isopropyltoluene
CAS Number
Not Available
Average Mass
134.222
Monoisotopic Mass
134.109550451
Chemical Formula
C10H14
IUPAC Name
cymene
InChI Key
HFPZCAJZSCWRBC-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C10H14/c1-8(2)10-6-4-9(3)5-7-10/h4-8H,1-3H3
SMILES
CC(C)C1=CC=C(C)C=C1
Structure

Calculated Properties

Solubility (ALOGPS)
1.69e-02 g/l
LogS (ALOGPS)
-3.90
LogP (ALOGPS)
4.17
Hydrogen Acceptors
0
Hydrogen Donors
0
Rotatable Bond Count
1
Polar Surface Area
0.0
Refractivity
45.29
Polarizability
17.000334634237753
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
Not Available
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
["Aromatic hydrocarbons", "Cumenes", "Monocyclic monoterpenoids", "Phenylpropanes", "Toluenes", "Unsaturated hydrocarbons"]
External Descriptor Annotations
["Cyclic monoterpenes", "Menthane monoterpenoids", "a monoterpenoid", "monoterpene", "toluenes"]
Substituent Names
["Aromatic homomonocyclic compound", "Aromatic hydrocarbon", "Aromatic monoterpenoid", "Benzenoid", "Cumene", "Hydrocarbon", "Monocyclic benzene moiety", "Monocyclic monoterpenoid", "P-cymene", "Phenylpropane", "Toluene", "Unsaturated hydrocarbon"]

Spectra

Record IDSourceDescriptionView
JP001543MassBankEI-B Spectrum - -, [M]+*View Spectra
JP007208MassBankEI-B Spectrum - -, [M]+*View Spectra
JP007565MassBankEI-B Spectrum - -, [M]+*View Spectra

Food Sources

NameGroup
Common thymeHerbs and Spices PublicationsShow
Grape wineBeverages, Alcoholic PublicationsShow

Metabolism

PrecursorMetaboliteSpeciesBiofluidsOriginFormulaMonoisotopic mass
Cymene-p Cymen-9-ol (p-)rabbiturineunknownC10H14O150.104465071 Publications
Cymene-p Tolylpropionic acid (alpha-,p-)rabbiturineunknownC10H12O2164.083729626 Publications
Cymene-p Cymen-8-ol (p-)rabbiturineunknownC10H14O150.104465071 Publications
Cymene-p Tolyl-alpha-hydroxylpropionic acid (alpha-)rabbiturineunknownC10H12O3180.078644246 Publications
Cymene-p Tolylacrylic acid (alpha-)rabbiturineunknownC10H10O2162.068079562 Publications
Cymene-p Isopropylbenzoic acid (p-)rabbiturineunknownC10H12O2164.083729626 Publications
Cymene-p 1-Hydroxyisopropylbenzoic acid (p-)rabbiturineunknownC10H12O3180.078644246 Publications
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