Showing Compound 2-Phenylethyl hexanoate (FDB016847)

Record Information

Version

1.0

Creation date

2010-04-08 22:12:41 UTC

Update date

2019-11-26 03:13:51 UTC

Primary ID

FDB016847

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

2-Phenylethyl hexanoate

Description

2-Phenylethyl hexanoate belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Based on a literature review a small amount of articles have been published on 2-Phenylethyl hexanoate.

CAS Number

6290-37-5

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
2-Phenylethyl hexanoic acid	Generator
2-Phenethyl hexanoate	HMDB
2-Phenylethyl caproate	HMDB
Benzylcarbinyl caproate	HMDB
Benzylcarbinyl hexanoate	HMDB
FEMA 3221	HMDB
Hexanoic acid, 2-phenylethyl ester	HMDB
Hexanoic acid, phenethyl ester	HMDB
Phenethyl caproate	HMDB
Phenethyl hexanoate	HMDB
Phenylethyl caproate	HMDB
Phenylethyl hexanoate	HMDB
Phenylethyl N-hexanoate	HMDB
2-Phenylethyl hexanoate	db_source
Phenylethyl n-hexanoate	biospider

Predicted Properties

Property	Value	Source
Water Solubility	0.0072 g/L	ALOGPS
logP	4.44	ALOGPS
logP	3.97	ChemAxon
logS	-4.5	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	8	ChemAxon
Refractivity	65.21 m³·mol⁻¹	ChemAxon
Polarizability	26.25 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

C14H20O2

IUPAC name

2-phenylethyl hexanoate

InChI Identifier

InChI=1S/C14H20O2/c1-2-3-5-10-14(15)16-12-11-13-8-6-4-7-9-13/h4,6-9H,2-3,5,10-12H2,1H3

InChI Key

BUYNWUMUDHPPDS-UHFFFAOYSA-N

Isomeric SMILES

CCCCCC(=O)OCCC1=CC=CC=C1

Average Molecular Weight

220.3074

Monoisotopic Molecular Weight

220.146329884

Classification

Description

Belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acid esters

Direct Parent

Fatty acid esters

Alternative Parents

Substituents

Fatty acid ester
Benzenoid
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

Not Available

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Biological location:

Biofluid and excreta:

Urine

Naturally occurring process:

Biological process:

Biochemical process:

Biochemical pathway:

Lipid metabolism pathway

Chemical reaction:

Lipid peroxidation

Role

Industrial application:

Biological role:

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	Not Available
Physical Description	Not Available
Mass Composition	C 76.33%; H 9.15%; O 14.52%	DFC
Melting Point	Not Available
Boiling Point	Bp 263°	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	d 0.98	DFC
Refractive Index	Not Available

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
GC-MS	2-Phenylethyl hexanoate, non-derivatized, GC-MS Spectrum	splash10-0udi-4900000000-0841c992786af8b784b3	Spectrum
GC-MS	2-Phenylethyl hexanoate, non-derivatized, GC-MS Spectrum	splash10-0udi-4900000000-0841c992786af8b784b3	Spectrum
Predicted GC-MS	2-Phenylethyl hexanoate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0006-9300000000-71553d18952542a9e7a6	Spectrum
Predicted GC-MS	2-Phenylethyl hexanoate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	2-Phenylethyl hexanoate, 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	splash10-00di-6590000000-76ec7840a91d240721e1	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-9810000000-45ac60b4ec807dd6b457	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4l-9200000000-516bf27053410f8c88b4	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014j-7490000000-734c57e5cd66038634d2	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014j-9810000000-3602f438a99d35ef24f4	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0007-9100000000-5499d339db07ef85a615	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-9100000000-fb53d9de9fb85f36326e	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-002g-9200000000-1d68dca13f7655194ad0	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4m-9000000000-d1edd252e08f751d44b5	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-6910000000-40664de3608c721fce38	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-5900000000-7b6634edc631b225fcdf	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9400000000-38eea0cdbc030c734d97	2021-09-22	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

55313

ChEMBL ID

CHEMBL3185758

KEGG Compound ID

Not Available

Pubchem Compound ID

61384

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB37718

CRC / DFC (Dictionary of Food Compounds) ID

HDT74-H:KTN76-U

EAFUS ID

2966

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

rw1005691

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
sweet	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
honey	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.
waxy	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
woody	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
sweaty	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.
banana	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
pineapple	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.