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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:45:31 UTC
Update Date2022-03-07 02:53:07 UTC
HMDB IDHMDB0031797
Secondary Accession Numbers
  • HMDB31797
Metabolite Identification
Common Name2-Isopropylphenyl methylcarbamate
Description2-Isopropylphenyl methylcarbamate, also known as 2-(1-methylethyl)phenol methylcarbamate or O-cumenyl methylcarbamate, belongs to the class of organic compounds known as cumenes. These are aromatic compounds containing a prop-2-ylbenzene moiety. Based on a literature review very few articles have been published on 2-Isopropylphenyl methylcarbamate.
Structure
Thumb
Synonyms
Chemical FormulaC11H15NO2
Average Molecular Weight193.2423
Monoisotopic Molecular Weight193.110278729
IUPAC NameN-methyl-1-[2-(propan-2-yl)phenoxy]methanimidic acid
Traditional Name1-2-isopropylphenoxy-N-methylmethanimidic acid
CAS Registry Number2631-40-5
SMILES
CN=C(O)OC1=CC=CC=C1C(C)C
InChI Identifier
InChI=1S/C11H15NO2/c1-8(2)9-6-4-5-7-10(9)14-11(13)12-3/h4-8H,1-3H3,(H,12,13)
InChI KeyQBSJMKIUCUGGNG-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
  • Phenoxy compound
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Carboximidic acid derivative
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Imine
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Physiological effect
Disposition
ProcessNot Available
Role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point88 - 93 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility0.4 mg/mL at 25 °CNot Available
LogP2.31Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB008470
KNApSAcK IDNot Available
Chemspider ID16564
KEGG Compound IDC18418
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound17517
PDB IDNot Available
ChEBI ID38505
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
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.. .