Showing Compound 3-Phenylpropyl acetate (FDB011417)

Record Information

Version

1.0

Creation date

2010-04-08 22:09:38 UTC

Update date

2019-11-26 03:04:55 UTC

Primary ID

FDB011417

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

3-Phenylpropyl acetate

Description

3-Phenylpropyl acetate, also known as hydrocinnamyl acetate, 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. 3-Phenylpropyl acetate is a sweet, balsam, and bitter tasting compound. 3-Phenylpropyl acetate is found, on average, in the highest concentration within ceylon cinnamons (Cinnamomum verum). 3-Phenylpropyl acetate has also been detected, but not quantified in, several different foods, such as alcoholic beverages, chinese cinnamons (Cinnamomum aromaticum), fruits, and muskmelons (Cucumis melo). This could make 3-phenylpropyl acetate a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 3-Phenylpropyl acetate.

CAS Number

122-72-5

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
(3-Acetoxypropyl)benzene	HMDB
1-Acetoxy-3-phenylpropane	HMDB
1-Propanol, 3-phenyl-, acetate	HMDB
3-Acetoxy-1-phenylpropane	HMDB
3-Phenyl-1-propanol, acetate	HMDB
3-Phenyl-1-propyl acetate	HMDB
3-Phenylpropyl acetate	db_source
3-Phenylpropyl acetic acid	Generator
Benzenepropanol, 1-acetate	HMDB
Benzenepropanol, acetate	HMDB

Showing 1 to 10 of 18 entries

Predicted Properties

Property	Value	Source
Water Solubility	0.045 g/L	ALOGPS
logP	2.88	ALOGPS
logP	2.38	ChemAxon
logS	-3.6	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	5	ChemAxon
Refractivity	51.38 m³·mol⁻¹	ChemAxon
Polarizability	20.3 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

3-phenylpropyl acetate

InChI Identifier

InChI=1S/C11H14O2/c1-10(12)13-9-5-8-11-6-3-2-4-7-11/h2-4,6-7H,5,8-9H2,1H3

InChI Key

JRJGKUTZNBZHNK-UHFFFAOYSA-N

Isomeric SMILES

CC(=O)OCCCC1=CC=CC=C1

Average Molecular Weight

178.2277

Monoisotopic Molecular Weight

178.099379692

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

benzenes (CHEBI:81257 )

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Biological location:

Subcellular:

Source:

Food

Biological:

Plant:

Cucurbitaceae

Role

Industrial application:

Food and nutrition:

Flavoring agent

Biological role:

Nutrient

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

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Property	Value	Reference
Boiling Point	Bp0.05 74°	DFC
Charge	Not Available
Density	d254 1.01	DFC
Experimental logP	Not Available
Experimental pKa	Not Available
Experimental Water Solubility	Not Available
Isoelectric point	Not Available
Mass Composition	C 74.13%; H 7.92%; O 17.95%	DFC
Melting Point	Not Available
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
GC-MS	3-Phenylpropyl acetate, non-derivatized, GC-MS Spectrum	splash10-014i-4900000000-c81ecf44d44f2a4f762f	Spectrum
GC-MS	3-Phenylpropyl acetate, non-derivatized, GC-MS Spectrum	splash10-014l-4900000000-88035a3fdb2f5791bea9	Spectrum
GC-MS	3-Phenylpropyl acetate, non-derivatized, GC-MS Spectrum	splash10-014l-6900000000-37831f4980d74f7589d5	Spectrum
GC-MS	3-Phenylpropyl acetate, non-derivatized, GC-MS Spectrum	splash10-014i-4900000000-c81ecf44d44f2a4f762f	Spectrum
GC-MS	3-Phenylpropyl acetate, non-derivatized, GC-MS Spectrum	splash10-014l-4900000000-88035a3fdb2f5791bea9	Spectrum
GC-MS	3-Phenylpropyl acetate, non-derivatized, GC-MS Spectrum	splash10-014l-6900000000-37831f4980d74f7589d5	Spectrum
Predicted GC-MS	3-Phenylpropyl acetate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0006-9200000000-ab6da2f371bcb3642272	Spectrum
Predicted GC-MS	3-Phenylpropyl acetate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	3-Phenylpropyl acetate, 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	splash10-004i-1900000000-c82eb511ff256437184e	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014i-2900000000-147583abcd97452349d6	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9400000000-f654e098d65302179401	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-3900000000-b6598a77646f0ed4eb77	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-9400000000-897b15af3830f0ac70cb	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4l-9100000000-eda29dbd870d3599cdcc	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-9200000000-150ed1ad00d4968c8659	2021-09-21	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-9200000000-4d22694ec7b837caa51f	2021-09-21	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-052f-9000000000-addddde8b8293250d3bc	2021-09-21	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-05mo-4900000000-110dceac8e3dd5b6b00d	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00kf-9500000000-8b6aff48b6de2a29cd1c	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9000000000-63327ba5e0b484ea4e8b	2021-09-25	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

28966

ChEMBL ID

Not Available

KEGG Compound ID

C17663

Pubchem Compound ID

31226

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB33386

CRC / DFC (Dictionary of Food Compounds) ID

HDZ15-U:GOK00-D

EAFUS ID

3021

Dr. Duke ID

PHENYLPROPYL-ACETATE|3-PHENYL-PROPYL-ACETATE

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

rw1015191

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

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Food	Content Range	Average	Reference

Processing...

Biological Effects and Interactions

Health Effects / Bioactivities

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Descriptor	ID	Definition	Reference
flavor	48318	A substance, extract, or preparation for diffusing or imparting an agreeable or attractive smell.	DUKE
perfumery	48318	A substance, extract, or preparation for diffusing or imparting an agreeable or attractive smell.	DUKE

Showing 1 to 2 of 2 entries

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

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Flavor	Citations
balsam	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
cinnamon	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
spicy	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
storax	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.