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Record Information
Version4.0
StatusDetected but not Quantified
Creation Date2012-09-11 22:17:35 UTC
Update Date2017-12-07 03:50:06 UTC
HMDB IDHMDB0037050
Secondary Accession Numbers
  • HMDB37050
Metabolite Identification
Common Name1-Isopropyl-2-methylbenzene
Description1-Isopropyl-2-methylbenzene is found in citrus. 1-Isopropyl-2-methylbenzene is isolated from Citrus aurantium (Seville orange).
Structure
Thumb
Synonyms
ValueSource
1-(1-Methylethyl)-2-methylbenzeneHMDB
1-Methyl,2-N-isopropylbenzeneHMDB
1-Methyl-2-(1-methylethyl)-benzeneHMDB
1-Methyl-2-(1-methylethyl)benzene, 9ciHMDB
1-Methyl-2-isopropylbenzeneHMDB
1-Methyl-2-isopropylbenzolHMDB
2-IsopropyltolueneHMDB
Cymene, orthoHMDB
O-CymeneHMDB
O-CymolHMDB
O-IsopropyltolueneHMDB
O-Mentha-1,3,5-trieneHMDB
ortho-CymeneHMDB
ortho-CymolMeSH
Chemical FormulaC10H14
Average Molecular Weight134.2182
Monoisotopic Molecular Weight134.109550448
IUPAC Name1-methyl-2-(propan-2-yl)benzene
Traditional Name1-methyl-2-isopropylbenzene
CAS Registry Number527-84-4
SMILES
CC(C)C1=CC=CC=C1C
InChI Identifier
InChI=1S/C10H14/c1-8(2)10-7-5-4-6-9(10)3/h4-8H,1-3H3
InChI KeyWWRCMNKATXZARA-UHFFFAOYSA-N
Chemical Taxonomy
DescriptionThis compound belongs to the class of chemical entities known as cumenes. These are aromatic compounds containing a prop-2-ylbenzene moiety.
KingdomChemical entities
Super ClassOrganic compounds
ClassBenzenoids
Sub ClassBenzene and substituted derivatives
Direct ParentCumenes
Alternative Parents
Substituents
  • Phenylpropane
  • Cumene
  • Toluene
  • Aromatic hydrocarbon
  • Unsaturated hydrocarbon
  • Hydrocarbon
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Biological Location:

  Subcellular:

  Biofluid and excreta:

Source:

Role

Biological role:

Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting Point-71.54 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility0.023 mg/mL at 25 °CNot Available
LogP4.38Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.017 g/LALOGPS
logP4.11ALOGPS
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
Polarizability16.77 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
GC-MSGC-MS Spectrum - CI-B (Non-derivatized)splash10-000f-4900000000-9e95146a0a21b765a8c3View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-014l-9800000000-90eced199b00356905aaView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0900000000-6b98b0d90b15565d72aeView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-2900000000-88d6444d760c61b2e23aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0gbc-9500000000-0280fe47fac120092895View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0900000000-e9eba9504e8c693c8893View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-0900000000-d8e1d54b671cb752329cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00lu-4900000000-4c3e3b6a13cd7c3016aeView in MoNA
Biological Properties
Cellular Locations
  • Membrane
Biofluid Locations
  • Feces
  • Saliva
  • Urine
Tissue LocationNot Available
PathwaysNot Available
NameSMPDB/PathwhizKEGG
Normal Concentrations
BiofluidStatusValueAgeSexConditionReferenceDetails
FecesDetected but not Quantified Adult (>18 years old)BothNormal details
FecesDetected but not Quantified Adult (>18 years old)Both
Normal
details
FecesDetected but not Quantified Children (1-13 years old)BothNormal details
FecesDetected but not Quantified Adult (>18 years old)Both
Normal
details
FecesDetected but not Quantified Adult (>18 years old)Both
Normal
details
FecesDetected but not Quantified Adult (>18 years old)Both
Normal
details
SalivaDetected but not Quantified Children (1-13 years old)BothNormal details
UrineDetected but not Quantified Adult (>18 years old)Both
Normal
details
Abnormal Concentrations
BiofluidStatusValueAgeSexConditionReferenceDetails
FecesDetected but not Quantified Adult (>18 years old)BothImmunoglobulin A nephropathy (IgAN) non progressor details
FecesDetected but not Quantified Adult (>18 years old)BothImmunoglobulin A nephropathy (IgAN) progressor details
FecesDetected but not Quantified Adult (>18 years old)Both
Diarrhea-predominant IBS
details
FecesDetected but not Quantified Children (1-13 years old)BothAutism details
FecesDetected but not Quantified Children (1-13 years old)BothPervasive Developmental Disorder Not Otherwise Specified details
FecesDetected but not Quantified Adult (>18 years old)Both
Ulcerative colitis
details
FecesDetected but not Quantified Adult (>18 years old)Both
Crohn's disease
details
FecesDetected but not Quantified Adult (>18 years old)Both
Nonalcoholic fatty liver disease (NAFLD)
details
SalivaDetected but not Quantified Children (1-13 years old)BothCeliac disease details
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
DrugBank Metabolite IDNot Available
Phenol Explorer Compound IDNot Available
Phenol Explorer Metabolite IDNot Available
FoodDB IDFDB016032
KNApSAcK IDC00010974
Chemspider ID10253
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound10703
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Rzepa J, Wojtal L, Staszek D, Grygierczyk G, Labe K, Hajnos M, Kowalska T, Waksmundzka-Hajnos M: Fingerprint of selected Salvia species by HS-GC-MS analysis of their volatile fraction. J Chromatogr Sci. 2009 Aug;47(7):575-80. [PubMed:19772730 ]
  2. Pertsovskii AL, Stel'makh VA: [Chromatographic determination of orthomenthane hydrocarbons in biological media]. Farmakol Toksikol. 1985 Jan-Feb;48(1):55-6. [PubMed:3979538 ]
  3. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .