Showing Compound 2-Phenylethyl formate (FDB020161)

Record Information

Version

1.0

Creation date

2010-04-08 22:14:50 UTC

Update date

2019-11-26 03:18:34 UTC

Primary ID

FDB020161

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

2-Phenylethyl formate

Description

2-Phenylethyl formate, also known as 2-phenethyl methanoate or benzylcarbinyl formate, 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. 2-Phenylethyl formate is a bitter, green, and herbal tasting compound. 2-Phenylethyl formate is found, on average, in the highest concentration within bilberries (Vaccinium myrtillus). This could make 2-phenylethyl formate a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on 2-Phenylethyl formate.

CAS Number

104-62-1

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	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
β-phenethyl formate	biospider
β-phenylethyl formate	biospider
2-Phenylethyl formate, 9CI	db_source
Beta-phenylethyl formate	biospider
Phenethyl alcohol, formate (8CI)	biospider

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	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C9H10O2

IUPAC name

2-phenylethyl formate

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

Isomeric SMILES

O=COCCC1=CC=CC=C1

Average Molecular Weight

150.1745

Monoisotopic Molecular Weight

150.068079564

Classification

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 )

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Source:

Food

Biological:

Plant

Biological location:

Subcellular:

Cytoplasm

Cell and elements:

Extracellular

Role

Industrial application:

Food and nutrition:

Flavoring agent

Biological role:

Nutrient

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	Not Available
Physical Description	Not Available
Mass Composition	C 71.98%; H 6.71%; O 21.31%	DFC
Melting Point	Not Available
Boiling Point	Bp3 73-75°	DFC
Experimental Water Solubility	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Isoelectric point	Not Available
Charge	Not Available
Optical Rotation	Not Available
Spectroscopic UV Data	Not Available
Density	Not Available
Refractive Index	Not Available

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
GC-MS	2-Phenylethyl formate, non-derivatized, GC-MS Spectrum	splash10-0udl-9700000000-2305889f29c68dad4bf8	Spectrum
GC-MS	2-Phenylethyl formate, non-derivatized, GC-MS Spectrum	splash10-0udl-9700000000-2305889f29c68dad4bf8	Spectrum
Predicted GC-MS	2-Phenylethyl formate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0006-9300000000-85feb91f69b74a5fdfdf	Spectrum
Predicted GC-MS	2-Phenylethyl formate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0zfr-0900000000-0bdac98c1181bff1827b	2016-08-02	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-2900000000-b43676a052e0839eba6a	2016-08-02	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0pdl-9500000000-e4f0640f3b1e45981af5	2016-08-02	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-1900000000-4160a13bcafc3516b0ee	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0005-9800000000-64036f75554759305a49	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9100000000-2e8414ec7048f94cd682	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-9100000000-ec589dced7b71e1839d0	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-9000000000-7eab8abf1a5f6561c36c	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9000000000-946f71fbc3f93585c7fe	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-1900000000-d2ba85c6d5fec8c29f64	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-2900000000-f7cacc8d0e84cdaf571e	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a6u-9600000000-94daf7860ab1b33d0c1f	2021-09-24	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

7425

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

7711

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB40428

CRC / DFC (Dictionary of Food Compounds) ID

HDT74-H:MLJ82-R

EAFUS ID

2964

Dr. Duke ID

FORMIC-ACID-2-PHENYL-ETHYL-ESTER

BIGG ID

Not Available

KNApSAcK ID

Not Available

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

rw1026431

SuperScent ID

Not Available

Wikipedia ID

Not Available

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

Food	Content Range	Average	Reference
Food			Reference

Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

Flavor	Citations
rose	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
green	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
hyacinth	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
watercress	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
herbal	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
bitter	Ayana Wiener, Marina Shudler, Anat Levit, Masha Y. Niv. BitterDB: a database of bitter compounds. Nucleic Acids Res 2012, 40(Database issue):D413-419. DOI:10.1093/nar/gkr755