Showing Compound 4-Methylphenyl 3-methylbutanoate (FDB016837)

Record Information

Version

1.0

Creation date

2010-04-08 22:12:40 UTC

Update date

2015-07-20 23:33:13 UTC

Primary ID

FDB016837

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

4-Methylphenyl 3-methylbutanoate

Description

4-Methylphenyl 3-methylbutanoate belongs to the class of organic compounds known as phenol esters. These are aromatic compounds containing a benzene ring substituted by a hydroxyl group and an ester group. 4-Methylphenyl 3-methylbutanoate is a sweet, animal, and herbal tasting compound. Based on a literature review very few articles have been published on 4-Methylphenyl 3-methylbutanoate.

CAS Number

55066-56-3

Structure

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

Synonyms

Synonym	Source
4-Methylphenyl 3-methylbutanoic acid	Generator
Butanoic acid, 3-methyl-, 4-methylphenyl ester	HMDB
FEMA 3387	HMDB
Isovaleric acid P-tolyl ester	HMDB
P-Cresyl 3-methylbutanoate	HMDB
P-Cresyl isovalerate	HMDB
P-Methylphenyl 3-methylbutyrate	HMDB
P-Tolyl 3-methylbutyrate	HMDB
P-Tolyl isovalerate	HMDB
P-Tolyl-3-methylbutyrate	HMDB
4-Methylphenyl 3-methylbutanoate	db_source
Cresyl 3-methylbutanoate, p-	biospider
Cresyl isovalerate, p-	biospider
Isovaleric acid p-tolyl ester	biospider
Methylphenyl 3-methylbutyrate, p-	biospider
P-cresyl isovalerate	biospider
p-tolyl 3-methylbutyrate	biospider
p-Tolyl isovalerate	db_source
p-Tolyl-3-methylbutyrate	biospider
Tolyl 3-methylbutyrate, p-	biospider
Tolyl isovalerate, p-	biospider

Predicted Properties

Property	Value	Source
Water Solubility	0.037 g/L	ALOGPS
logP	3.19	ALOGPS
logP	3.53	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Basic)	-7.2	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	56.01 m³·mol⁻¹	ChemAxon
Polarizability	21.86 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

C12H16O2

IUPAC name

4-methylphenyl 3-methylbutanoate

InChI Identifier

InChI=1S/C12H16O2/c1-9(2)8-12(13)14-11-6-4-10(3)5-7-11/h4-7,9H,8H2,1-3H3

InChI Key

MVDPTWHTUYDLTL-UHFFFAOYSA-N

Isomeric SMILES

CC(C)CC(=O)OC1=CC=C(C)C=C1

Average Molecular Weight

192.2542

Monoisotopic Molecular Weight

192.115029756

Classification

Description

Belongs to the class of organic compounds known as phenol esters. These are aromatic compounds containing a benzene ring substituted by a hydroxyl group and an ester group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Phenol esters

Sub Class

Not Available

Direct Parent

Phenol esters

Alternative Parents

Substituents

Phenol ester
Phenoxy compound
Toluene
Fatty acid ester
Fatty acyl
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

Industrial application:

Food and nutrition:

Flavoring agent

Biological role:

Nutrient

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	Not Available
Physical Description	Not Available
Mass Composition	C 74.97%; H 8.39%; O 16.64%	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	4-Methylphenyl 3-methylbutanoate, non-derivatized, GC-MS Spectrum	splash10-0a4i-9800000000-ae3fe62535d29d3a9e9e	Spectrum
GC-MS	4-Methylphenyl 3-methylbutanoate, non-derivatized, GC-MS Spectrum	splash10-0a4i-9800000000-ae3fe62535d29d3a9e9e	Spectrum
Predicted GC-MS	4-Methylphenyl 3-methylbutanoate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0a4i-9600000000-128c735851478233eccf	Spectrum
Predicted GC-MS	4-Methylphenyl 3-methylbutanoate, 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	splash10-0006-4900000000-1cca1baad3c2c497f478	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4l-9500000000-8c0193b9db30b3003ee7	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4l-9100000000-e88072540d415f714cec	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-0900000000-18ff67f120e11ccccd16	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-1900000000-214c64d987ffb62e0c0b	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-8900000000-458bea00cfa507c35dc7	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4l-0900000000-515f37b574ea831f064a	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-3900000000-1e730cbeba623c6b5e10	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-6900000000-f991a4ca9e7f0ef11cf8	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-6900000000-7fac358b2af9a67f3b5d	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a5c-9400000000-727f7ce42349e203068d	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9000000000-e8ee48c97a0eae3c0586	2021-09-22	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

Not Available

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

62092

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB37709

CRC / DFC (Dictionary of Food Compounds) ID

DXH45-J:KTL75-J

EAFUS ID

3694

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

rw1032831

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