Showing Compound 1-Phenylethyl propanoate (FDB020008)

Record Information

Version

1.0

Creation date

2010-04-08 22:14:44 UTC

Update date

2015-07-21 06:41:37 UTC

Primary ID

FDB020008

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

1-Phenylethyl propanoate

Description

1-Phenylethyl propanoate belongs to the class of organic compounds known as benzyloxycarbonyls. These are organic compounds containing a carbonyl group substituted with a benzyloxyl group. 1-Phenylethyl propanoate is a sweet, floral, and fresh tasting compound. Based on a literature review very few articles have been published on 1-Phenylethyl propanoate.

CAS Number

120-45-6

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
1-Phenylethyl propanoic acid	Generator
1-Phenyl-1-ethyl propionate	HMDB
1-Phenylethyl propionate	HMDB
alpha-Methylbenzenemethanol propanoate	HMDB
alpha-Methylbenzyl alcohol, propionate	HMDB
alpha-Methylbenzyl propanoate	HMDB
alpha-Methylbenzyl propionate	HMDB, MeSH
Benzenemethanol, alpha-methyl-, 1-propanoate	HMDB
Benzenemethanol, alpha-methyl-, propanoate	HMDB
Benzyl alcohol, alpha-methyl-, propionate	HMDB
FEMA 2689	HMDB
Methylphenylcarbinyl propionate	HMDB
Phenylmethylcarbinyl propionate	HMDB
Propionic acid, alpha-methylbenzyl ester	HMDB
Styrallyl propionate	HMDB
Styralyl propionate	HMDB
Styrolyl propionate	HMDB
α-methylbenzyl propionate	biospider
1-Phenylethyl propanoate	db_source
Alpha-methylbenzenemethanol propanoate	biospider
Alpha-methylbenzyl alcohol, propionate	biospider
Alpha-methylbenzyl propanoate	biospider
Alpha-methylbenzyl propionate	biospider
Benzenemethanol, α-methyl-, propanoate	biospider
Benzyl alcohol, α-methyl-, propionate	biospider

Predicted Properties

Property	Value	Source
Water Solubility	0.17 g/L	ALOGPS
logP	3.11	ALOGPS
logP	2.76	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Basic)	-7	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	51.07 m³·mol⁻¹	ChemAxon
Polarizability	19.58 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C11H14O2

IUPAC name

1-phenylethyl propanoate

InChI Identifier

InChI=1S/C11H14O2/c1-3-11(12)13-9(2)10-7-5-4-6-8-10/h4-9H,3H2,1-2H3

InChI Key

WCIQNYOXLZQQMU-UHFFFAOYSA-N

Isomeric SMILES

CCC(=O)OC(C)C1=CC=CC=C1

Average Molecular Weight

178.2277

Monoisotopic Molecular Weight

178.099379692

Classification

Description

Belongs to the class of organic compounds known as benzyloxycarbonyls. These are organic compounds containing a carbonyl group substituted with a benzyloxyl group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzyloxycarbonyls

Direct Parent

Benzyloxycarbonyls

Alternative Parents

Substituents

Benzyloxycarbonyl
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

Not Available

Ontology

Food

Role

Industrial application:

Food and nutrition:

Flavoring agent

Biological role:

Nutrient

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	Not Available
Physical Description	Not Available
Mass Composition	C 74.13%; H 7.92%; O 17.95%	DFC
Melting Point	Not Available
Boiling Point	Bp 91-92°	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	1-Phenylethyl propanoate, non-derivatized, GC-MS Spectrum	splash10-0pdi-7900000000-4d55059169fcb8fc7c47	Spectrum
GC-MS	1-Phenylethyl propanoate, non-derivatized, GC-MS Spectrum	splash10-0pdi-7900000000-4d55059169fcb8fc7c47	Spectrum
Predicted GC-MS	1-Phenylethyl propanoate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0a4i-4900000000-44b61e47afb94caa352c	Spectrum
Predicted GC-MS	1-Phenylethyl propanoate, 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	splash10-056r-3900000000-1e28570ab894b1ca8c69	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-5900000000-1f53e8df0ad59439b2de	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-9700000000-5cb141f29929755f7bac	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-1900000000-cfb982bb7ba7643b0f50	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00fr-4900000000-6941fd60b6075188c7fb	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-056r-9400000000-b1f9e9b5c9b8b65ffd0b	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-9100000000-c1ba80888cb313dd9863	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0pk9-9500000000-c58b911ab627c412d2c1	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-006x-9000000000-76c46dd008df97f23676	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-0900000000-335315bac8e40ebd09ae	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-5900000000-9c0b873d6f5fdd91d63e	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-7900000000-a17d77b1b8e55eed3ec3	2021-09-24	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

8125

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

8432

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB40287

CRC / DFC (Dictionary of Food Compounds) ID

FDH31-O:MJJ75-D

EAFUS ID

2263

Dr. Duke ID

Not Available

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

rw1031011

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
fresh	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
sweet	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
floral	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
rose	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
gardenia	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.
weedy	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.