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Record Information
Version	2.0
Creation Date	2012-05-31 14:24:44 -0600
Update Date	2015-06-03 17:19:12 -0600
Secondary Accession Numbers	ECMDB20048
Identification
Name:	2-Phenyl-1,3-propanediol monocarbamate
Description	2-phenyl-1,3-propanediol monocarbamate is a member of the chemical class known as Aromatic Homomonocyclic Compounds. These are aromatic compounds containig only one ring, which is homocyclic.
Structure	MOLSDFPDBSMILESInChI × Structure for #<Compound:0xace25584> Close
Synonyms:	1,3-Propanediol, 2-phenyl-, monocarbamate 1,3-Propanediol, 2-phenyl-, monocarbamic acid 2-Phenyl-1,3-propanediol monocarbamic acid 2-Phenyl-3-hydroxypropyl carbamate 2-Phenyl-3-hydroxypropyl carbamic acid
Chemical Formula:	C10H13NO3
Weight:	Average: 195.2151 Monoisotopic: 195.089543287
InChI Key:	JQVQIZWJBLGVRW-UHFFFAOYSA-N
InChI:	InChI=1S/C10H13NO3/c11-10(13)14-7-9(6-12)8-4-2-1-3-5-8/h1-5,9,12H,6-7H2,(H2,11,13)
CAS number:	25451-53-0
IUPAC Name:	3-(C-hydroxycarbonimidoyloxy)-2-phenylpropan-1-ol
Traditional IUPAC Name:	3-(C-hydroxycarbonimidoyloxy)-2-phenylpropan-1-ol
SMILES:	OCC(COC(O)=N)C1=CC=CC=C1
Chemical Taxonomy
Description	belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.
Kingdom	Organic compounds
Super Class	Benzenoids
Class	Benzene and substituted derivatives
Sub Class	Not Available
Direct Parent	Benzene and substituted derivatives
Alternative Parents	Carbamate esters Organic carbonic acids and derivatives Primary alcohols Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
Substituents	Monocyclic benzene moiety Carbamic acid ester Carbonic acid derivative Organic nitrogen compound Organic oxygen compound Organopnictogen compound Organic oxide Hydrocarbon derivative Primary alcohol Organooxygen compound Organonitrogen compound Carbonyl group Alcohol Aromatic homomonocyclic compound
Molecular Framework	Aromatic homomonocyclic compounds
External Descriptors	benzenes (CHEBI:80585 )
Physical Properties
State:	Not Available
Charge:	-1
Melting point:	Not Available
Experimental Properties:	Property Value Source
Predicted Properties	Property Value Source Water Solubility 0.51 g/L ALOGPS logP 0.27 ALOGPS logP 1.36 ChemAxon logS -2.6 ALOGPS pKa (Strongest Acidic) 6.36 ChemAxon pKa (Strongest Basic) 4.72 ChemAxon Physiological Charge -1 ChemAxon Hydrogen Acceptor Count 4 ChemAxon Hydrogen Donor Count 3 ChemAxon Polar Surface Area 73.54 Ų ChemAxon Rotatable Bond Count 5 ChemAxon Refractivity 62.96 m³·mol⁻¹ ChemAxon Polarizability 20.24 ų ChemAxon Number of Rings 1 ChemAxon Bioavailability 1 ChemAxon Rule of Five Yes ChemAxon Ghose Filter Yes ChemAxon Veber's Rule Yes ChemAxon MDDR-like Rule Yes ChemAxon
Biological Properties
Cellular Locations:	Cytoplasm
Reactions:	2-Phenyl-1,3-propanediol monocarbamate + NAD <> 3-Carbamoyl-2-phenylpropionaldehyde + NADH + Hydrogen ion
SMPDB Pathways:	Not Available
KEGG Pathways:	Not Available
EcoCyc Pathways:	Not Available
Concentrations
	Not Available
Spectra
Spectra:	Spectrum Type Description Splash Key Predicted GC-MS Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive splash10-00dl-5900000000-995f4eb6e2633b22bcd6 View in MoNA Predicted GC-MS Predicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positive splash10-00r6-7930000000-8860ae14d9b0eb359605 View in MoNA Predicted GC-MS Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive Not Available View in JSpectraViewer Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 10V, Positive splash10-004j-1900000000-81c107fe4ce7a216b46b View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 20V, Positive splash10-002r-2900000000-7eb6ccb9e5825420460a View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 40V, Positive splash10-0fbl-8900000000-a30281ef0e6c4b25cf10 View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 10V, Negative splash10-0006-9300000000-47a0ff21e4406bfd4b5c View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 20V, Negative splash10-0006-9100000000-9e1f6a966217a8e230be View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 40V, Negative splash10-0006-9200000000-e6f43d7792d3bc0d17af View in MoNA 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer
References
References:	Kanehisa, M., Goto, S., Sato, Y., Furumichi, M., Tanabe, M. (2012). "KEGG for integration and interpretation of large-scale molecular data sets." Nucleic Acids Res 40:D109-D114. Pubmed: 22080510
Synthesis Reference:	Not Available
Material Safety Data Sheet (MSDS)	Not Available
Links
External Links:	Resource Link CHEBI ID 80585 HMDB ID HMDB0060351 Pubchem Compound ID 213060 Kegg ID C16586 ChemSpider ID 184751 Wikipedia ID Not Available BioCyc ID PHENYLTHIOACETOHYDROXIMATE EcoCyc ID PHENYLTHIOACETOHYDROXIMATE

Enzymes