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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:45:37 UTC
Update Date2019-07-23 06:09:34 UTC
HMDB IDHMDB0031811
Secondary Accession Numbers
  • HMDB31811
Metabolite Identification
Common Name3,5-Dimethylphenyl methylcarbamate
Description3,5-Dimethylphenyl methylcarbamate, also known as 3,5-xylenyl N-methylcarbamic acid or 3,5-XMC, belongs to the class of organic compounds known as phenyl methylcarbamates. These are aromatic compounds containing a methylcarbamic acid esterified with a phenyl group. Based on a literature review very few articles have been published on 3,5-Dimethylphenyl methylcarbamate.
Structure
Data?1563862174
Synonyms
ValueSource
3,5-Dimethylphenyl N-methylcarbamateChEBI
3,5-XMCChEBI
3,5-Xylenol, methylcarbamateChEBI
3,5-Xylenyl N-methylcarbamateChEBI
3,5-Xylyl methylcarbamateChEBI
3,5-Xylyl N-methylcarbamateChEBI
Methylcarbamic acid 3,5-xylyl esterChEBI
N-Methyl-3,5-xylyl carbamateChEBI
CosbanKegg
3,5-Dimethylphenyl N-methylcarbamic acidGenerator
3,5-Xylenol, methylcarbamic acidGenerator
3,5-Xylenyl N-methylcarbamic acidGenerator
3,5-Xylyl methylcarbamic acidGenerator
3,5-Xylyl N-methylcarbamic acidGenerator
Methylcarbamate 3,5-xylyl esterGenerator
N-Methyl-3,5-xylyl carbamic acidGenerator
3,5-Dimethylphenyl methylcarbamic acidGenerator
3,5-Dimethylphenol methylcarbamateHMDB
3,5-Dimethylphenyl methylcarbamate (9ci)HMDB
3,5-Xylyl methylcarbamate (8ci)HMDB
3,5-Xylylester kyseliny methylkarbaminoveHMDB
Carbamic acid, methyl-, 3,5-xylyl esterHMDB
CarbaronHMDB
MacbalHMDB
MaqbalHMDB
MaqbarlHMDB
Phenol, 3,5-dimethyl-, methylcarbamateHMDB
Phenol, 3,5-dimethyl-, methylcarbamate (9ci)HMDB
ProfamHMDB
XMCHMDB
XMC (Pesticide)HMDB
XMC, JMAFHMDB
Chemical FormulaC10H13NO2
Average Molecular Weight179.2157
Monoisotopic Molecular Weight179.094628665
IUPAC Name1-(3,5-dimethylphenoxy)-N-methylmethanimidic acid
Traditional Name1-3,5-dimethylphenoxy-N-methylmethanimidic acid
CAS Registry Number2655-14-3
SMILES
CN=C(O)OC1=CC(C)=CC(C)=C1
InChI Identifier
InChI=1S/C10H13NO2/c1-7-4-8(2)6-9(5-7)13-10(12)11-3/h4-6H,1-3H3,(H,11,12)
InChI KeyCVQODEWAPZVVBU-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
  • Phenoxy compound
  • M-xylene
  • Xylene
  • 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 Descriptors
Ontology
Disposition

Biological location

Source

Route of exposure

Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point99 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility0.47 mg/mL at 20 °CNot Available
LogP2.23Not Available
Experimental Spectral PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.73 g/LALOGPS
logP10(2.58) g/LALOGPS
logP10(3.01) g/LChemAxon
logS10(-2.9) g/LALOGPS
pKa (Strongest Acidic)4.16ChemAxon
pKa (Strongest Basic)2.59ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area41.82 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity51.37 m³·mol⁻¹ChemAxon
Polarizability19.52 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Spectral Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+142.82331661259
DarkChem[M-H]-140.83331661259

Predicted Kovats Retention Indices

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
3,5-Dimethylphenyl methylcarbamate,1TMS,#1CN=C(OC1=CC(C)=CC(C)=C1)O[Si](C)(C)C1511.1Semi standard non polarhttps://arxiv.org/abs/1905.12712
3,5-Dimethylphenyl methylcarbamate,1TBDMS,#1CN=C(OC1=CC(C)=CC(C)=C1)O[Si](C)(C)C(C)(C)C1727.7Semi standard non polarhttps://arxiv.org/abs/1905.12712
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 3,5-Dimethylphenyl methylcarbamate GC-MS (Non-derivatized) - 70eV, Positivesplash10-00di-3900000000-d5c3befe3fd184c3a8732017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3,5-Dimethylphenyl methylcarbamate GC-MS (1 TMS) - 70eV, Positivesplash10-00dr-9710000000-06a89c21aa5b904a2bf42017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3,5-Dimethylphenyl methylcarbamate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3,5-Dimethylphenyl methylcarbamate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
MSMass Spectrum (Electron Ionization)splash10-00di-3900000000-2795d7a07d334bd50bff2014-09-20Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,5-Dimethylphenyl methylcarbamate 10V, Positive-QTOFsplash10-00e9-2900000000-93ff4c82de47a758e71a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,5-Dimethylphenyl methylcarbamate 20V, Positive-QTOFsplash10-00di-3900000000-0dda7bcc121722b5dfc42016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,5-Dimethylphenyl methylcarbamate 40V, Positive-QTOFsplash10-0ab9-9600000000-6fc9a4f2cba7f186ba832016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,5-Dimethylphenyl methylcarbamate 10V, Negative-QTOFsplash10-0a6r-7900000000-e4100dbc978665ab49de2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,5-Dimethylphenyl methylcarbamate 20V, Negative-QTOFsplash10-0ab9-6900000000-4db5db70b9a4d49d844a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,5-Dimethylphenyl methylcarbamate 40V, Negative-QTOFsplash10-0ab9-5900000000-ec733a3b1746778e68b72016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,5-Dimethylphenyl methylcarbamate 10V, Positive-QTOFsplash10-00di-2900000000-bed0a5f553b720e8dcb82021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,5-Dimethylphenyl methylcarbamate 20V, Positive-QTOFsplash10-0ab9-2900000000-0ac5733ba4f43742b5c12021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,5-Dimethylphenyl methylcarbamate 40V, Positive-QTOFsplash10-0a4i-9800000000-ea9c3dbcf5dc658e52292021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,5-Dimethylphenyl methylcarbamate 10V, Negative-QTOFsplash10-00di-0900000000-99acd0a74fdc923b28382021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,5-Dimethylphenyl methylcarbamate 20V, Negative-QTOFsplash10-00di-1900000000-ce0fbc70ea7c13a204852021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,5-Dimethylphenyl methylcarbamate 40V, Negative-QTOFsplash10-00di-3900000000-eadf25848a134e77be122021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
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 IDFDB008485
KNApSAcK IDNot Available
Chemspider ID16606
KEGG Compound IDC18771
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound17563
PDB IDNot Available
ChEBI ID38571
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.. .