Showing Compound 1-Methyl-1-phenylethyl isobutyrate (FDB016737)

Record Information

Version

1.0

Creation date

2010-04-08 22:12:37 UTC

Update date

2015-07-20 23:32:07 UTC

Primary ID

FDB016737

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

1-Methyl-1-phenylethyl isobutyrate

Description

1-Methyl-1-phenylethyl isobutyrate belongs to the class of organic compounds known as benzyloxycarbonyls. These are organic compounds containing a carbonyl group substituted with a benzyloxyl group. 1-Methyl-1-phenylethyl isobutyrate is a sweet, apricot, and dry tasting compound. Based on a literature review very few articles have been published on 1-Methyl-1-phenylethyl isobutyrate.

CAS Number

7774-60-9

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
1-Methyl-1-phenylethyl isobutyric acid	Generator
1-Methyl-1-phenylethyl 2-methylpropanoate	HMDB
2-Phenylpropan-2-yl 2-methylpropanoate	HMDB
2-Phenylpropan-2-yl isobutyrate	HMDB
a,a-Dimethylbenzyl isobutyrate	HMDB
alpha,alpha-Dimethylbenzyl 2-methylpropanoate	HMDB
alpha,alpha-Dimethylbenzyl isobutyrate	HMDB
FEMA 2388	HMDB
Isobutyric acid, alpha,alpha-dimethylbenzyl ester	HMDB
Phenyl dimethyl carbinyl isobutyrate	HMDB
Propanoic acid, 2-methyl-, 1-methyl-1-phenylethyl ester	HMDB
2-Phenylpropan-2-yl 2-methylpropanoic acid	Generator
1-Methyl-1-phenylethyl isobutyrate	db_source
2-phenylpropan-2-yl 2-methylpropanoate	biospider
Alpha,alpha-dimethylbenzyl isobutyrate	biospider

Predicted Properties

Property	Value	Source
Water Solubility	0.032 g/L	ALOGPS
logP	4.06	ALOGPS
logP	3.59	ChemAxon
logS	-3.8	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	4	ChemAxon
Refractivity	60.28 m³·mol⁻¹	ChemAxon
Polarizability	23.36 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

2-phenylpropan-2-yl 2-methylpropanoate

InChI Identifier

InChI=1S/C13H18O2/c1-10(2)12(14)15-13(3,4)11-8-6-5-7-9-11/h5-10H,1-4H3

InChI Key

LQOHUFIIIKBPQC-UHFFFAOYSA-N

Isomeric SMILES

CC(C)C(=O)OC(C)(C)C1=CC=CC=C1

Average Molecular Weight

206.2808

Monoisotopic Molecular Weight

206.13067982

Classification

Description

Belongs to the class of organic compounds known as benzyloxycarbonyls. These are organic compounds containing a carbonyl group substituted with a benzyloxyl group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzyloxycarbonyls

Direct Parent

Benzyloxycarbonyls

Alternative Parents

Substituents

Benzyloxycarbonyl
Phenylpropane
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

Industrial application:

Food and nutrition:

Flavoring agent

Biological role:

Nutrient

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	Not Available
Physical Description	Not Available
Mass Composition	C 75.69%; H 8.79%; O 15.51%	DFC
Melting Point	Not Available
Boiling Point	Not Available
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	Not Available
Refractive Index	Not Available

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
GC-MS	1-Methyl-1-phenylethyl isobutyrate, non-derivatized, GC-MS Spectrum	splash10-014l-9800000000-1f8955786d281417dab7	Spectrum
GC-MS	1-Methyl-1-phenylethyl isobutyrate, non-derivatized, GC-MS Spectrum	splash10-014l-9800000000-1f8955786d281417dab7	Spectrum
Predicted GC-MS	1-Methyl-1-phenylethyl isobutyrate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-014i-5900000000-5cd3a1ef990cb50b874f	Spectrum
Predicted GC-MS	1-Methyl-1-phenylethyl isobutyrate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	1-Methyl-1-phenylethyl 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, Negative	splash10-0a4i-0290000000-2c97d26c9143f1a06683	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4r-7590000000-5d1121737c3b872b3bbc	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-014r-9700000000-8ee73bbf8d73e23623af	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-9000000000-4b3590a18d40d4d58a01	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0079-9000000000-36a7c0eafc3e3b5d0650	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00dr-9100000000-6eb1513c96b12864468d	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-4390000000-c3ad9498080b6efa8ec5	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-01bc-9510000000-a8d1d8d08cbca57090c3	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-05fu-9300000000-4e1309500784a5825ae8	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-2900000000-97855324ba413585a622	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014l-9800000000-78c9b1305a778b038e33	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-014i-5900000000-62a13a24bc7f64b3855b	2021-09-24	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

10005237

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

11830590

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB37623

CRC / DFC (Dictionary of Food Compounds) ID

DFJ88-M:KSY04-T

EAFUS ID

971

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

rw1019821

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.
fruity	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
apricot	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
peach	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.
green	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
dry	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.