Showing Compound Card for 3-(1-Methylethyl)-phenol methylcarbamate (CDB000523)

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Record Information
Version1.0
Created at2020-03-19 00:41:42 UTC
Updated at2020-11-18 16:35:14 UTC
CannabisDB IDCDB000523
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common Name3-(1-Methylethyl)-phenol methylcarbamate
Description3-(1-Methylethyl)-phenol methylcarbamate also known as m-Cumenyl methylcarbamate belongs to the class of organic compounds known as Carbamates. Carbamate is a chemical compound that is formally derived from carbamic acid (NH2COOH). 3-(1-Methylethyl)-phenol methylcarbamate is a derivative of Carbamic acid that replaced by methyl and alkyl-benzene groups. It is pure white solid without appreciable odor. Used as an insecticide to protect cotton, fruit, vegetables and field crops. As of 1998, the Environmental Protection Agency listed it as an unregistered pesticide in the United States.
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
m-Cumenyl methylcarbamic acidGenerator
3-Isopropylphenyl methylcarbamateChEMBL
3-Isopropylphenyl methylcarbamic acidGenerator
Chemical FormulaC11H15NO2
Average Molecular Weight193.24
Monoisotopic Molecular Weight193.1103
IUPAC Name3-(propan-2-yl)phenyl N-methylcarbamate
Traditional Name3-isopropylphenyl N-methylcarbamate
CAS Registry Number64-00-6
SMILES
CNC(=O)OC1=CC=CC(=C1)C(C)C
InChI Identifier
InChI=1S/C11H15NO2/c1-8(2)9-5-4-6-10(7-9)14-11(13)12-3/h4-8H,1-3H3,(H,12,13)
InChI KeyGYKXQTKSWLAUIT-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as phenyl methylcarbamates. These are aromatic compounds containing a methylcarbamic acid esterified with a phenyl group.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassPhenyl methylcarbamates
Direct ParentPhenyl methylcarbamates
Alternative Parents
Substituents
  • Phenyl methylcarbamate
  • Phenylpropane
  • Cumene
  • Phenoxy compound
  • Carbamic acid ester
  • Carbonic acid derivative
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Carbonyl group
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Not Available
Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
logPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP2.38ALOGPS
logP2.72ChemAxon
logS-2.8ALOGPS
pKa (Strongest Acidic)14.77ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area38.33 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity54.95 m³·mol⁻¹ChemAxon
Polarizability21.42 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS3-(1-Methylethyl)-phenol methylcarbamate, 1 TMS, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
MS/MSLC-MS/MS Spectrum - Orbitrap 0V, positivesplash10-0006-0900000000-757f9475d4e124860fc42020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 0V, positivesplash10-000f-0900000000-bf9186e34c7f197a020b2020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 1V, positivesplash10-000l-0900000000-01c2f5cdb344d9870a542020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 1V, positivesplash10-000i-1900000000-adced0de78216423c5062020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 2V, positivesplash10-000i-3900000000-833934b9b5f787c7bcb22020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 3V, positivesplash10-000j-7900000000-4b59e252d476fd3104512020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 4V, positivesplash10-000b-9500000000-62dd0bfb83dd3e1b19f12020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 5V, positivesplash10-0002-9200000000-5624743fc0b726cf23f32020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 5V, positivesplash10-0002-9100000000-6f6f0454a7893a6f7e762020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 6V, positivesplash10-0002-9000000000-aa26e1f6d17e6ea541b82020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 7V, positivesplash10-0002-9000000000-24f8856d6979a92628e22020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 8V, positivesplash10-0002-9000000000-f51b478fc517317a79722020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 11V, positivesplash10-0002-9000000000-792ead6bb40c79cc5cdc2020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 13V, positivesplash10-0002-9100000000-764f25fd2a5d41587c152020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 16V, positivesplash10-052b-9300000000-e91fb3848c0abf6646fb2020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 19V, positivesplash10-054k-9300000000-900b1a92fa361a0b224b2020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 23V, positivesplash10-0zi1-9200000000-c332709b7d31ae7dbf342020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - n/a 13V, positivesplash10-000i-2900000000-0ca5549a4e92e85a46d42020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - n/a 13V, positivesplash10-004i-9000000000-9b80204fe6afbb2eaf152020-07-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000l-3900000000-7cc7621a24aad0ed6ad02016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-5900000000-d4d5c6971e728c6eb9dd2016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ar0-9600000000-a4f013f0444b2e70401e2016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4l-7900000000-9760180ee2bd9a53a0bb2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4r-6900000000-e8e93407f11deea9aa072016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4r-9700000000-dd954ba86a0b045cc7612016-08-03View Spectrum
NMRNot Available
Pathways
Pathways
Protein Targets
EnzymesNot Available
TransportersNot Available
Metal BindingsNot Available
ReceptorsNot Available
Transcriptional FactorsNot Available
Concentrations Data
Not Available
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkM-Cumenyl methylcarbamate
METLIN IDNot Available
PubChem Compound6143
PDB IDNot Available
ChEBI IDNot Available
References
General ReferencesNot Available