precursor

Showing entry for Cymene-p

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
1-methyl-4-(propan-2-yl)benzene
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
Similar Structures

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 as Food Phytochemical

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 from Online Resources

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

Spectra from Phytohub

Spectrum TypeDescriptionSplash KeyDeposition DateView
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-014i-4900000000-f403355796ccc97b50112017-09-12View Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-014i-3900000000-18fab12c9b06d75f28d42017-09-12View Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-001i-0900000000-146f5d56238ffde0a8d02017-09-12View Spectrum
GC-MSGC-MS Spectrum - CI-B (Non-derivatized)splash10-007x-4900000000-14f27e732fc9b57e0b122017-09-12View Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-014i-4900000000-f403355796ccc97b50112018-05-18View Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-014i-3900000000-18fab12c9b06d75f28d42018-05-18View Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-001i-0900000000-146f5d56238ffde0a8d02018-05-18View Spectrum
GC-MSGC-MS Spectrum - CI-B (Non-derivatized)splash10-007x-4900000000-14f27e732fc9b57e0b122018-05-18View Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-014l-8900000000-176f8c1c70e1e67b3d822016-09-22View Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0900000000-94c1bdcd85003d97aefc2016-06-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-2900000000-5ed611e91a5f86fc70192016-06-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0gbc-9700000000-f812cd4b0a2fcb99f91a2016-06-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0900000000-3043af674a7adea6117a2016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-0900000000-589b3edc66f090e075e52016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00lu-4900000000-9166f98044ef814ac56b2016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0900000000-f5fa2e4eafb73a2ce5ef2021-09-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-0900000000-f5fa2e4eafb73a2ce5ef2021-09-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00kf-9200000000-0d66e02ef78a9a9bac9a2021-09-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000f-9800000000-f6dc3a9bc8c029e844ff2021-09-25View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-9100000000-31308f391d491363333e2021-09-25View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-002f-9000000000-0f55cd38142065afafc32021-09-25View Spectrum

Food Sources

NameGroup
Common thymeHerbs and Spices PublicationsShow
Grape wineBeverages, Alcoholic PublicationsShow

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

Food PhytochemicalMetaboliteSpeciesBiofluidsOriginTMaxCMaxUrinary ExcretionFormulaMonoisotopic mass
Cymene-p Cymen-9-ol (p-)rabbiturineunknownNot AvailableNot AvailableNot AvailableC10H14O150.104465071 Publications
Cymene-p Tolylpropionic acid (alpha-,p-)rabbiturineunknownNot AvailableNot AvailableNot AvailableC10H12O2164.083729626 Publications
Cymene-p Cymen-8-ol (p-)rabbiturineunknownNot AvailableNot AvailableNot AvailableC10H14O150.104465071 Publications
Cymene-p Tolyl-alpha-hydroxylpropionic acid (alpha-)rabbiturineunknownNot AvailableNot AvailableNot AvailableC10H12O3180.078644246 Publications
Cymene-p Tolylacrylic acid (alpha-)rabbiturineunknownNot AvailableNot AvailableNot AvailableC10H10O2162.068079562 Publications
Cymene-p Isopropylbenzoic acid (p-)rabbiturineunknownNot AvailableNot AvailableNot AvailableC10H12O2164.083729626 Publications
Cymene-p 1-Hydroxyisopropylbenzoic acid (p-)rabbiturineunknownNot AvailableNot AvailableNot AvailableC10H12O3180.078644246 Publications

Inter-Individual Variations in Metabolism

Food PhytochemicalMetaboliteEffectValue
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