Showing Compound 3-Phenylpropyl isovalerate (FDB015267)

Record Information

Version

1.0

Creation date

2010-04-08 22:11:44 UTC

Update date

2015-07-20 23:16:07 UTC

Primary ID

FDB015267

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

3-Phenylpropyl isovalerate

Description

3-Phenylpropyl isovalerate 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 3-Phenylpropyl isovalerate.

CAS Number

5452-07-3

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
3-Phenylpropyl isovaleric acid	Generator
3-Phenylpropyl isopentanoate	HMDB
3-Phenylpropyl-β-methylbutyrate	HMDB
FEMA 2899	HMDB
Hydrocinnamyl isovalerate	HMDB
Melleril	HMDB
3-Phenylpropyl 3-methylbutanoic acid	Generator
(+-)-thioridazine	biospider
3-Phenylpropyl isovalerate	db_source
DL-thioridazine	biospider
Mallorol	biospider
Malloryl	biospider
Meleril	biospider
Mellaril	biospider
Mellaril (hydrochloride)	biospider
Mellaril-s	biospider
Mellaril-s (TN)	biospider
Mellerets	biospider
Mellerette	biospider
Melleretten	biospider
Melleril (liquid)	biospider
Melleryl	biospider
Sonapax	biospider
Thioridazin	biospider
Thioridazine	biospider
Thioridazine (usp/inn)	biospider
Thioridazine [usan:inn:ban]	biospider
Thioridazine chloride	biospider
Thioridazine HCL	biospider
Thioridazine hydrochloride	biospider
Thioridazine prolongatum	biospider
Thioridazinum	biospider
Thioxidazine	biospider
Thoridazine hydrochloride	biospider
Tioridazina	biospider
TRZ	biospider

Predicted Properties

Property	Value	Source
Water Solubility	0.0074 g/L	ALOGPS
logP	4.04	ALOGPS
logP	3.81	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	7	ChemAxon
Refractivity	65.16 m³·mol⁻¹	ChemAxon
Polarizability	25.98 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

3-phenylpropyl 3-methylbutanoate

InChI Identifier

InChI=1S/C14H20O2/c1-12(2)11-14(15)16-10-6-9-13-7-4-3-5-8-13/h3-5,7-8,12H,6,9-11H2,1-2H3

InChI Key

LBNFCOMOXOWXCD-UHFFFAOYSA-N

Isomeric SMILES

CC(C)CC(=O)OCCCC1=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

Source:

Biological:

Animal

Biological location:

Biofluid and excreta:

Urine

Cell and elements:

Extracellular

Subcellular:

Process

Naturally occurring process:

Biological process:

Biochemical process:

Chemical reaction:

Lipid peroxidation

Biochemical pathway:

Lipid metabolism pathway

Cellular process:

Cell signaling

Role

Industrial application:

Biological role:

Physico-Chemical Properties

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 280°	DFC
Experimental Water Solubility	Not Available
Experimental logP	Not Available
Experimental pKa	9.5
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	3-Phenylpropyl isovalerate, non-derivatized, GC-MS Spectrum	splash10-014i-8900000000-bd7f39a5199a6656fcc4	Spectrum
GC-MS	3-Phenylpropyl isovalerate, non-derivatized, GC-MS Spectrum	splash10-014i-8900000000-bd7f39a5199a6656fcc4	Spectrum
Predicted GC-MS	3-Phenylpropyl isovalerate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-052f-9300000000-093393e9c8c081f57977	Spectrum
Predicted GC-MS	3-Phenylpropyl isovalerate, 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-6590000000-93405386b4e082722a6a	2016-08-02	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014l-9500000000-1c8b2ca8628e7e084f78	2016-08-02	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9200000000-5171d6a5ab4c055f4442	2016-08-02	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0159-7490000000-e978a42eac52049b3bb1	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-100r-9810000000-c98b1a4ef467439e1071	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-053r-9300000000-88e2c7e9efc1686966d7	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0390000000-78b59128023a455f9aaf	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0pvi-3900000000-6e7194280f634a21e56d	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00ko-9000000000-66b071e18a320813e3cb	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00kf-9700000000-53780e3d42985aae4b03	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00kf-8900000000-97bcfc2abf764fc683fd	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9200000000-63702a8ff4bb29a2b73d	2021-09-24	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

56340

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

62578

Pubchem Substance ID

Not Available

ChEBI ID

9566

Phenol-Explorer ID

Not Available

DrugBank ID

DB00679

HMDB ID

HMDB36389

CRC / DFC (Dictionary of Food Compounds) ID

HDZ15-U:JYY38-L

EAFUS ID

3028

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

rw1032901

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
strawberry	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
raspberry	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
plum	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.