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Showing metabocard for 2-Isopropylphenyl methylcarbamate (HMDB0031797)

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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:45:31 UTC
Update Date2019-07-23 06:09:32 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. 2-Isopropylphenyl methylcarbamate is a moderately basic compound (based on its pKa). 2-Isopropylphenyl methylcarbamate is a potentially toxic compound. Because of its essential function, chemicals that interfere with the action of acetylcholine esterase are potent neurotoxins, causing excessive salivation and eye-watering in low doses. When there is an accumulation of ACh at autonomic ganglia this causes overstimulation of nicotinic expression in the sympathetic system.
Structure
Data?1563862172
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
2-(1-Methylethyl)phenol methylcarbamateChEBI
2-(1-Methylethyl)phenyl methylcarbamateChEBI
N-Methyl-2-isopropylphenylcarbamChEBI
O-Cumenyl methylcarbamateChEBI
O-Cumenyl N-methylcarbamateChEBI
O-Isopropylphenol methylcarbamateChEBI
O-Isopropylphenyl methylcarbamateChEBI
O-Isopropylphenyl N-methylcarbamateChEBI
2-(1-Methylethyl)phenol methylcarbamic acidGenerator
2-(1-Methylethyl)phenyl methylcarbamic acidGenerator
O-Cumenyl methylcarbamic acidGenerator
O-Cumenyl N-methylcarbamic acidGenerator
O-Isopropylphenol methylcarbamic acidGenerator
O-Isopropylphenyl methylcarbamic acidGenerator
O-Isopropylphenyl N-methylcarbamic acidGenerator
2-Isopropylphenyl methylcarbamic acidGenerator
2-(1-Methylethyl)phenyl methylcarbamate, 9ciHMDB
2-(Propan-2-yl)phenyl methylcarbamateHMDB
2-Isopropylphenyl N-methylcarbamateHMDB
Carbamic acid, methyl-, 2-(1-methylethyl)phenyl esterHMDB
Carbamic acid, methyl-, O-cumenyl esterHMDB
Carbamic acid, methyl-, O-isopropylphenyl esterHMDB
Cumenyl N-methylcarbamateHMDB
EtrofolanHMDB
EtrolanHMDB
HytoxHMDB
Isoprocarb, bsi, isoHMDB
Isopropyl phenylmethyl carbamateHMDB
Isopropylphenol methylcarbamateHMDB
Methylcarbamic acid, O-cumenyl esterHMDB
MIPC, jmafHMDB
MipcinHMDB
MipsinHMDB
Phenol, 2-(1-methylethyl)-, 1-(N-methylcarbamate)HMDB
Phenol, 2-(1-methylethyl)-, methylcarbamateHMDB
Phenyl-2-(1-methylethyl)methylcarbamateHMDB
MIPCHMDB
2-Isopropylphenyl methylcarbamateChEBI
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

Health effect:

Disposition

Route of exposure:

Source:

Biological location:

Role

Environmental role:

Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting Point88 - 93 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility0.4 mg/mL at 25 °CNot Available
LogP2.31Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.36 g/LALOGPS
logP2.93ALOGPS
logP3.21ChemAxon
logS-3.3ALOGPS
pKa (Strongest Acidic)4.19ChemAxon
pKa (Strongest Basic)2.62ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area41.82 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity55.48 m³·mol⁻¹ChemAxon
Polarizability20.76 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
GC-MSGC-MS Spectrum - GC-EI-Q (Non-derivatized)splash10-00di-4900000000-1dacd913ecac09438433Spectrum
GC-MSGC-MS Spectrum - GC-EI-Q (Non-derivatized)splash10-00di-4900000000-1dacd913ecac09438433Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-053i-3900000000-1b743530c1e2545eb506Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-0079-8930000000-f72687d627daa716f2feSpectrum
LC-MS/MSLC-MS/MS Spectrum - NA , positivesplash10-052b-9400000000-17fce78c935b944f08f4Spectrum
LC-MS/MSLC-MS/MS Spectrum - NA , positivesplash10-0002-9100000000-597b2a5817b85775d3e9Spectrum
LC-MS/MSLC-MS/MS Spectrum - NA , positivesplash10-0002-9100000000-eab4986a83d98c33ead7Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000l-3900000000-65ea5f7b4ef11453200cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00kr-6900000000-c16ed3ee74bfb27c0182Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0aor-9500000000-f1f3811fd03d582003dcSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4l-7900000000-fee3dec29006039bef23Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4r-7900000000-c9e2381d19e62749fc8eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4r-9600000000-aa03c1810b479c1c91f1Spectrum
MSMass Spectrum (Electron Ionization)splash10-00di-4900000000-9d53647b287b561a19d7Spectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
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 ID
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.. .