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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2012-09-11 22:17:38 UTC
Update Date2022-03-07 02:55:10 UTC
HMDB IDHMDB0037051
Secondary Accession Numbers
  • HMDB37051
Metabolite Identification
Common Name1-Isopropyl-3-methylbenzene
Description1-Isopropyl-3-methylbenzene, also known as 1-methyl-3-isopropylbenzene, belongs to the class of organic compounds known as cumenes. These are aromatic compounds containing a prop-2-ylbenzene moiety. 1-Isopropyl-3-methylbenzene is found, on average, in the highest concentration within sweet basils (Ocimum basilicum) and blackcurrants (Ribes nigrum). 1-Isopropyl-3-methylbenzene has also been detected, but not quantified in, fruits. This could make 1-isopropyl-3-methylbenzene a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 1-Isopropyl-3-methylbenzene.
Structure
Data?1563862969
Synonyms
ValueSource
1-Methyl-3-isopropylbenzeneMeSH
1-Methyl-3-(1-methylethyl)-benzeneHMDB
1-Methyl-3-(1-methylethyl)benzeneHMDB
1-Methyl-3-(1-methylethyl)benzene, 9ciHMDB
3-IsopropyltolueneHMDB
3-Methyl-1-isopropylbenzeneHMDB
beta-CymeneHMDB
m-CymeneHMDB
m-CymolHMDB
m-IsopropyltolueneHMDB
m-Mentha-1,3,5-trieneHMDB
m-MethylisopropylbenzeneHMDB
Meta-cymeneHMDB
Chemical FormulaC10H14
Average Molecular Weight134.2182
Monoisotopic Molecular Weight134.109550448
IUPAC Name1-methyl-3-(propan-2-yl)benzene
Traditional NameM-cymene
CAS Registry Number535-77-3
SMILES
CC(C)C1=CC=CC(C)=C1
InChI Identifier
InChI=1S/C10H14/c1-8(2)10-6-4-5-9(3)7-10/h4-8H,1-3H3
InChI KeyXCYJPXQACVEIOS-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as cumenes. These are aromatic compounds containing a prop-2-ylbenzene moiety.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassCumenes
Direct ParentCumenes
Alternative Parents
Substituents
  • Phenylpropane
  • Cumene
  • Toluene
  • Aromatic hydrocarbon
  • Unsaturated hydrocarbon
  • Hydrocarbon
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Process
Role
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point-63.75 °CNot Available
Boiling Point174.00 to 176.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility0.042 mg/mL at 25 °CNot Available
LogP4.50Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.016 g/LALOGPS
logP4.07ALOGPS
logP3.73ChemAxon
logS-3.9ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity45.29 m³·mol⁻¹ChemAxon
Polarizability16.93 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+128.95231661259
DarkChem[M-H]-129.15231661259
DeepCCS[M+H]+132.78630932474
DeepCCS[M-H]-128.95630932474
DeepCCS[M-2H]-166.21630932474
DeepCCS[M+Na]+141.75630932474
AllCCS[M+H]+123.832859911
AllCCS[M+H-H2O]+119.132859911
AllCCS[M+NH4]+128.332859911
AllCCS[M+Na]+129.532859911
AllCCS[M-H]-128.232859911
AllCCS[M+Na-2H]-130.032859911
AllCCS[M+HCOO]-131.932859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
1-Isopropyl-3-methylbenzeneCC(C)C1=CC=CC(C)=C11277.7Standard polar33892256
1-Isopropyl-3-methylbenzeneCC(C)C1=CC=CC(C)=C11020.2Standard non polar33892256
1-Isopropyl-3-methylbenzeneCC(C)C1=CC=CC(C)=C1993.7Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - 1-Isopropyl-3-methylbenzene CI-B (Non-derivatized)splash10-0016-4900000000-7e22c2f43a675e8f38262017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 1-Isopropyl-3-methylbenzene CI-B (Non-derivatized)splash10-0016-4900000000-7e22c2f43a675e8f38262018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Isopropyl-3-methylbenzene GC-MS (Non-derivatized) - 70eV, Positivesplash10-014l-8900000000-3fd90a831bc2b2eab9b82017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Isopropyl-3-methylbenzene GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
MSMass Spectrum (Electron Ionization)splash10-014i-3900000000-63e35dd6fd0426ea41152015-03-01Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Isopropyl-3-methylbenzene 10V, Positive-QTOFsplash10-000i-0900000000-666de596259b0d70d4402016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Isopropyl-3-methylbenzene 20V, Positive-QTOFsplash10-000i-2900000000-e4c598c7d1a44b8e096c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Isopropyl-3-methylbenzene 40V, Positive-QTOFsplash10-014i-9600000000-0e9f7bcebf899619c2f32016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Isopropyl-3-methylbenzene 10V, Negative-QTOFsplash10-001i-0900000000-09b3c3fc331c3d7dbd002016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Isopropyl-3-methylbenzene 20V, Negative-QTOFsplash10-001i-0900000000-24da1976a78e69448d432016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Isopropyl-3-methylbenzene 40V, Negative-QTOFsplash10-00lu-4900000000-f49be135fafd0f5123632016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Isopropyl-3-methylbenzene 10V, Negative-QTOFsplash10-001i-0900000000-f5fa2e4eafb73a2ce5ef2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Isopropyl-3-methylbenzene 20V, Negative-QTOFsplash10-001i-0900000000-0ffbfca8607ff670721d2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Isopropyl-3-methylbenzene 40V, Negative-QTOFsplash10-014l-9700000000-34c004e46fe6c9a7f8372021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Isopropyl-3-methylbenzene 10V, Positive-QTOFsplash10-0006-9100000000-79ea49b7657805a47ec02021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Isopropyl-3-methylbenzene 20V, Positive-QTOFsplash10-0006-9100000000-aa1b0d085bc864bd9b5a2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Isopropyl-3-methylbenzene 40V, Positive-QTOFsplash10-00mo-9000000000-ec5ad2fa68c443e310112021-09-22Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Membrane
Biospecimen Locations
  • Breath
  • Feces
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal
details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BreathDetected but not QuantifiedNot QuantifiedChildren (1-13 years old)Not SpecifiedAsthma details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Campylobacter jejuni infection
details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Ulcerative Colitis
details
Associated Disorders and Diseases
Disease References
Asthma
  1. Gahleitner F, Guallar-Hoyas C, Beardsmore CS, Pandya HC, Thomas CP: Metabolomics pilot study to identify volatile organic compound markers of childhood asthma in exhaled breath. Bioanalysis. 2013 Sep;5(18):2239-47. doi: 10.4155/bio.13.184. [PubMed:24053239 ]
Ulcerative colitis
  1. Garner CE, Smith S, de Lacy Costello B, White P, Spencer R, Probert CS, Ratcliffe NM: Volatile organic compounds from feces and their potential for diagnosis of gastrointestinal disease. FASEB J. 2007 Jun;21(8):1675-88. Epub 2007 Feb 21. [PubMed:17314143 ]
Associated OMIM IDs
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB016033
KNApSAcK IDC00010967
Chemspider ID10355
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound10812
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1057021
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .