1-Isopropyl-2-methylbenzene (CHEM022436)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-25 18:34:54 UTC
Update Date2016-11-09 01:17:30 UTC
Accession NumberCHEM022436
Identification
Common Name1-Isopropyl-2-methylbenzene
ClassSmall Molecule
Description1-Isopropyl-2-methylbenzene is found in citrus. 1-Isopropyl-2-methylbenzene is isolated from Citrus aurantium (Seville orange).
Contaminant Sources
  • FooDB Chemicals
  • HMDB Contaminants - Feces
  • HMDB Contaminants - Urine
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
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, MeSH
1-Methyl-2-isopropylbenzolHMDB
2-IsopropyltolueneHMDB
Cymene, orthoHMDB
O-CymeneHMDB
O-CymolHMDB, MeSH
O-IsopropyltolueneHMDB
O-Mentha-1,3,5-trieneHMDB
ortho-CymeneHMDB
ortho-CymolMeSH, HMDB
Chemical FormulaC10H14
Average Molecular Mass134.218 g/mol
Monoisotopic Mass134.110 g/mol
CAS Registry Number527-84-4
IUPAC Name1-methyl-2-(propan-2-yl)benzene
Traditional Name1-methyl-2-isopropylbenzene
SMILESCC(C)C1=CC=CC=C1C
InChI IdentifierInChI=1S/C10H14/c1-8(2)10-7-5-4-6-9(10)3/h4-8H,1-3H3
InChI KeyWWRCMNKATXZARA-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
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot 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 FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
GC-MSGC-MS Spectrum - CI-B (Non-derivatized)splash10-000f-4900000000-9e95146a0a21b765a8c3Spectrum
GC-MSGC-MS Spectrum - CI-B (Non-derivatized)splash10-000f-4900000000-9e95146a0a21b765a8c3Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-014l-9800000000-90eced199b00356905aaSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0900000000-6b98b0d90b15565d72aeSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-2900000000-88d6444d760c61b2e23aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0gbc-9500000000-0280fe47fac120092895Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0900000000-e9eba9504e8c693c8893Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-0900000000-d8e1d54b671cb752329cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00lu-4900000000-4c3e3b6a13cd7c3016aeSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-9100000000-d7681ad4748b461b3f94Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-9000000000-ef5ddc8645f08dff81c0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-004l-9100000000-0867ab425115ab2b49adSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0900000000-f5fa2e4eafb73a2ce5efSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-1900000000-d8c82ca0be5b2c4afdacSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9400000000-8ea9f45bce415c4a0878Spectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB0037050
FooDB IDFDB016032
Phenol Explorer IDNot Available
KNApSAcK IDC00010974
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID10253
ChEBI IDNot Available
PubChem Compound ID10703
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot 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.
2. Pertsovskii AL, Stel'makh VA: [Chromatographic determination of orthomenthane hydrocarbons in biological media]. Farmakol Toksikol. 1985 Jan-Feb;48(1):55-6.
3. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.