Showing Compound 2-Phenoxyethyl isobutyrate (FDB019930)

Record Information

Version

1.0

Creation date

2010-04-08 22:14:41 UTC

Update date

2015-07-21 06:40:28 UTC

Primary ID

FDB019930

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

2-Phenoxyethyl isobutyrate

Description

2-Phenoxyethyl isobutyrate belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring. 2-Phenoxyethyl isobutyrate is a sweet, floral, and fruity tasting compound. Based on a literature review very few articles have been published on 2-Phenoxyethyl isobutyrate.

CAS Number

103-60-6

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
2-Phenoxyethyl 2-methylpropanoate	HMDB
2-Phenoxyethyl 2-methylpropanoic acid	Generator
2-Phenoxyethyl isobutyrate	MeSH
2-Phenoxyethyl isobutyric acid	Generator
beta-Phenoxyethyl iso-butyrate	HMDB
Ethylene glycol monophenyl ether isobutyrate	HMDB
Ethylene glycol monophenylether isobutyrate	HMDB
FEMA 2873	HMDB
Isobutyric acid, 2-phenoxyethyl ester	HMDB
Isobutyric acid, 2-phenoxyethyl ester (6ci,8ci)	HMDB

Showing 1 to 10 of 15 entries

Predicted Properties

Property	Value	Source
Water Solubility	0.13 g/L	ALOGPS
logP	2.93	ALOGPS
logP	2.81	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Basic)	-4.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	35.53 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	57.17 m³·mol⁻¹	ChemAxon
Polarizability	23.23 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

C12H16O3

IUPAC name

2-phenoxyethyl 2-methylpropanoate

InChI Identifier

InChI=1S/C12H16O3/c1-10(2)12(13)15-9-8-14-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3

InChI Key

MJTPMXWJHPOWGH-UHFFFAOYSA-N

Isomeric SMILES

CC(C)C(=O)OCCOC1=CC=CC=C1

Average Molecular Weight

208.2536

Monoisotopic Molecular Weight

208.109944378

Classification

Description

Belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Phenol ethers

Sub Class

Not Available

Direct Parent

Phenol ethers

Alternative Parents

Substituents

Phenoxy compound
Phenol ether
Alkyl aryl ether
Monocyclic benzene moiety
Carboxylic acid ester
Monocarboxylic acid or derivatives
Ether
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

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Property	Value	Reference
Boiling Point	Bp 265°	DFC
Charge	Not Available
Density	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Experimental Water Solubility	Not Available
Isoelectric point	Not Available
Mass Composition	C 69.21%; H 7.74%; O 23.05%	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	2-Phenoxyethyl isobutyrate, non-derivatized, GC-MS Spectrum	splash10-014l-9500000000-69ef91cea075b4387062	Spectrum
GC-MS	2-Phenoxyethyl isobutyrate, non-derivatized, GC-MS Spectrum	splash10-014l-9500000000-69ef91cea075b4387062	Spectrum
Predicted GC-MS	2-Phenoxyethyl isobutyrate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-006x-9100000000-729cde9a2e8af0707f63	Spectrum
Predicted GC-MS	2-Phenoxyethyl isobutyrate, 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	splash10-0ab9-9670000000-f29c79f8418426fd93fb	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-9410000000-343e1d898f04b51f5296	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-006y-9000000000-416944d0731997b23dc9	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4r-9140000000-6de11885a4bc90ff0be2	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-9110000000-d969163518ec097388b5	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9000000000-10ddcda12544fa1816ec	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00dj-9820000000-e2eaf26e861e20f8ee22	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00dm-9300000000-0a748f948630ca9def6c	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-004i-9000000000-7c48db89486ba3add8df	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-9000000000-ffaabf10a1c1d2a324ad	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000f-9000000000-74dd31de5ec07c739239	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00dl-9000000000-7e794a9cb825b70b9bcc	2021-09-24	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

54966

ChEMBL ID

CHEMBL3182892

KEGG Compound ID

Not Available

Pubchem Compound ID

61005

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB40218

CRC / DFC (Dictionary of Food Compounds) ID

DHQ11-H:MGK70-I

EAFUS ID

2983

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

rw1031511

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