ContaminantDB: METHYL BETA-PHENYLGLYCIDATE

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-19 02:16:51 UTC

Update Date

2016-11-09 01:09:47 UTC

Accession Number

CHEM006708

Identification

Common Name

METHYL BETA-PHENYLGLYCIDATE

Class

Small Molecule

Description

Not Available

Contaminant Sources

EAFUS Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Methyl 3-phenyloxirane-2-carboxylic acid	Generator
Methyl 3-phenyl-2,3-epoxycinnamate	MeSH
Methyl 3-phenyl-2,3-epoxypropanoate	MeSH
Methyl 3-phenyl-2,3-epoxypropanoate, (2R-cis)-isomer	MeSH
Methyl 3-phenyl-2,3-epoxypropanoate, (2R-trans)-isomer	MeSH
Methyl 3-phenyl-2,3-epoxypropanoate, (2S-cis)-isomer	MeSH
Methyl 3-phenyl-2,3-epoxypropanoate, (2S-trans)-isomer	MeSH
Methyl 3-phenyl-2,3-epoxypropanoate, (cis)-isomer	MeSH

Chemical Formula

C₁₀H₁₀O₃

Average Molecular Mass

178.187 g/mol

Monoisotopic Mass

178.063 g/mol

CAS Registry Number

37161-74-3

IUPAC Name

methyl 3-phenyloxirane-2-carboxylate

Traditional Name

methyl 3-phenyloxirane-2-carboxylate

SMILES

COC(=O)C1OC1C1=CC=CC=C1

InChI Identifier

InChI=1S/C10H10O3/c1-12-10(11)9-8(13-9)7-5-3-2-4-6-7/h2-6,8-9H,1H3

InChI Key

HAFFKTJSQPQAPC-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as oxirane carboxylic acids. Oxirane carboxylic acids are compounds containing an oxirane ring bearing a carboxylic acid group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Epoxides

Sub Class

Oxirane carboxylic acids and derivatives

Direct Parent

Oxirane carboxylic acids

Alternative Parents

Substituents

Monocyclic benzene moiety
Oxirane carboxylic acid
Benzenoid
Methyl ester
Carboxylic acid ester
Carboxylic acid derivative
Dialkyl ether
Ether
Monocarboxylic acid or derivatives
Oxacycle
Organic oxygen compound
Carbonyl group
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	3.7 g/L	ALOGPS
logP	1.55	ALOGPS
logP	1.57	ChemAxon
logS	-1.7	ALOGPS
pKa (Strongest Basic)	-4.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	38.83 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	45.93 m³·mol⁻¹	ChemAxon
Polarizability	18.2 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-00kf-9600000000-a5bba5032d08b32d758c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-0900000000-581e5706f991e25efb05	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004j-1900000000-30a4dafeda06d7cf692e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-7900000000-1bec9f29b72c3549048d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-2900000000-61027e606bbd49ba2fa7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004j-2900000000-b0633b502cf85c59689f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-014i-3900000000-de9dda19d011667214c7	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

HMDB0146659

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

Not Available

ChEBI ID

Not Available

PubChem Compound ID

86834

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

METHYL BETA-PHENYLGLYCIDATE (CHEM006708)

Structure for CHEM006708: METHYL BETA-PHENYLGLYCIDATE