Showing Compound 3-Phenylpropyl 2-methylpropanoate (FDB012882)

Record Information

Version

1.0

Creation date

2010-04-08 22:10:24 UTC

Update date

2018-05-28 23:39:52 UTC

Primary ID

FDB012882

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

3-Phenylpropyl 2-methylpropanoate

Description

3-Phenylpropyl 2-methylpropanoate 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 2-methylpropanoate is a sweet, balsam, and bitter tasting compound. Based on a literature review very few articles have been published on 3-Phenylpropyl 2-methylpropanoate.

CAS Number

103-58-2

Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

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Synonym	Source
3-Phenylpropyl 2-methylpropanoate	db_source
3-Phenylpropyl 2-methylpropanoic acid	Generator
3-Phenylpropyl isobutyrate	HMDB
Aspulvinone H	HMDB
Aspulvinone h	biospider
beta-Phenylpropyl 2-methylpropanoate	HMDB
FEMA 2893	HMDB
Hydrocinnamyl 2-methylpropanoate	HMDB
Hydrocinnamyl isobutyrate	HMDB
Isobutyric acid, 3-phenylpropyl ester	HMDB

Showing 1 to 10 of 14 entries

Predicted Properties

Property	Value	Source
Water Solubility	0.019 g/L	ALOGPS
logP	3.71	ALOGPS
logP	3.62	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Basic)	-7.1	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	6	ChemAxon
Refractivity	60.58 m³·mol⁻¹	ChemAxon
Polarizability	24.28 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

C13H18O2

IUPAC name

3-phenylpropyl 2-methylpropanoate

InChI Identifier

InChI=1S/C13H18O2/c1-11(2)13(14)15-10-6-9-12-7-4-3-5-8-12/h3-5,7-8,11H,6,9-10H2,1-2H3

InChI Key

VBTAKMZSMFMLGT-UHFFFAOYSA-N

Isomeric SMILES

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

Average Molecular Weight

206.2808

Monoisotopic Molecular Weight

206.13067982

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

Not Available

Ontology

Food

Role

Biological role:

Nutrient

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

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Property	Value	Reference
Boiling Point	Bp 252°	DFC
Charge	Not Available
Density	d 0.99	DFC
Experimental logP	Not Available
Experimental pKa	Not Available
Experimental Water Solubility	Not Available
Isoelectric point	Not Available
Mass Composition	C 75.69%; H 8.79%; O 15.51%	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 2-methylpropanoate, non-derivatized, GC-MS Spectrum	splash10-014i-6900000000-1f95902461c802bf7017	Spectrum
GC-MS	3-Phenylpropyl 2-methylpropanoate, non-derivatized, GC-MS Spectrum	splash10-014i-6900000000-1f95902461c802bf7017	Spectrum
Predicted GC-MS	3-Phenylpropyl 2-methylpropanoate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0006-9200000000-a6ac232e11eec7f27c46	Spectrum
Predicted GC-MS	3-Phenylpropyl 2-methylpropanoate, 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	splash10-0a4i-5490000000-e09370fa6dd118fcafe3	2016-06-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-01bc-9810000000-f88c6fc363c3a3b02380	2016-06-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-006x-9100000000-479fa1792387f5fa8990	2016-06-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-3190000000-fca20ae7c72f77e85518	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-9120000000-310884044c652088664a	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00kr-9100000000-feb06e8e0731d837daa4	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00kf-9800000000-9a2e3ce8a57abba6b12f	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00kf-9600000000-3eb610afdf879ff80e3f	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9100000000-a978863c926ea22a3ff8	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-3290000000-0edd21d478a65cbc6acf	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0079-9200000000-2aa2c67b92dc535668e8	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00di-9000000000-cc512516c21cde644ee4	2021-09-25	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

7379

ChEMBL ID

Not Available

KEGG Compound ID

C02008

Pubchem Compound ID

7662

Pubchem Substance ID

Not Available

ChEBI ID

17099

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB34472

CRC / DFC (Dictionary of Food Compounds) ID

HDZ15-U:HMY34-F

EAFUS ID

3027

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

rw1032641

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

Not Available

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
fruity	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.