ContaminantDB: PHENETHYL FORMATE

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

Record Information

Version

1.0

Creation Date

2016-05-19 02:21:52 UTC

Update Date

2016-11-09 01:09:52 UTC

Accession Number

CHEM007143

Identification

Common Name

PHENETHYL FORMATE

Class

Small Molecule

Description

A formate ester of 2-phenylethanol.

Contaminant Sources

EAFUS Chemicals
FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-Phenethyl methanoate	ChEBI
Benzylcarbinyl formate	ChEBI
Benzylcarbinyl methanoate	ChEBI
beta-Phenethyl formate	ChEBI
Formic acid phenethyl ester	ChEBI
2-Phenethyl methanoic acid	Generator
Benzylcarbinyl formic acid	Generator
Benzylcarbinyl methanoic acid	Generator
b-Phenethyl formate	Generator
b-Phenethyl formic acid	Generator
beta-Phenethyl formic acid	Generator
Β-phenethyl formate	Generator
Β-phenethyl formic acid	Generator
Formate phenethyl ester	Generator
2-Phenylethyl formic acid	Generator
2-Fenylethylester kyseliny mravenci	HMDB
2-Phenethyl formate	HMDB
2-Phenylethyl formate, 9ci	HMDB
Benzeneethanol, formate	HMDB
Benzyl carbinyl formate	HMDB
beta -Phenethyl formate	HMDB
beta -Phenylethyl formate	HMDB
beta-Phenylethyl formate	HMDB
FEMA 2864	HMDB
Formic acid, 2-phenylethyl ester	HMDB
Formic acid, phenethyl ester	HMDB
Phenethyl alcohol, formate	HMDB
Phenethyl alcohol, formate (8ci)	HMDB
Phenethyl formate	HMDB
Phenyl ethyl formate	HMDB
Phenylethyl formate	HMDB

Chemical Formula

C₉H₁₀O₂

Average Molecular Mass

150.175 g/mol

Monoisotopic Mass

150.068 g/mol

CAS Registry Number

104-62-1

IUPAC Name

2-phenylethyl formate

Traditional Name

2-phenylethyl formate

SMILES

O=COCCC1=CC=CC=C1

InChI Identifier

InChI=1S/C9H10O2/c10-8-11-7-6-9-4-2-1-3-5-9/h1-5,8H,6-7H2

InChI Key

IKDIJXDZEYHZSD-UHFFFAOYSA-N

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

Substituents

Monocyclic benzene moiety
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

formate ester (CHEBI:87417 )

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	0.35 g/L	ALOGPS
logP	2.14	ALOGPS
logP	1.89	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Basic)	-6.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.3 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	42.29 m³·mol⁻¹	ChemAxon
Polarizability	16.01 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0udl-9700000000-2305889f29c68dad4bf8	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0udl-9700000000-2305889f29c68dad4bf8	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9300000000-85feb91f69b74a5fdfdf	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0zfr-0900000000-0bdac98c1181bff1827b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-2900000000-b43676a052e0839eba6a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0pdl-9500000000-e4f0640f3b1e45981af5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-1900000000-4160a13bcafc3516b0ee	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0005-9800000000-64036f75554759305a49	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9100000000-2e8414ec7048f94cd682	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-9100000000-ec589dced7b71e1839d0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-9000000000-7eab8abf1a5f6561c36c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9000000000-946f71fbc3f93585c7fe	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-1900000000-d2ba85c6d5fec8c29f64	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-2900000000-f7cacc8d0e84cdaf571e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a6u-9600000000-94daf7860ab1b33d0c1f	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

HMDB0040428

FooDB ID

FDB020161

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

7425

ChEBI ID

87417

PubChem Compound ID

7711

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

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.

PHENETHYL FORMATE (CHEM007143)

Structure for CHEM007143: PHENETHYL FORMATE