Showing Compound 4-Methylphenyl octanoate (FDB016838)

Record Information

Version

1.0

Creation date

2010-04-08 22:12:41 UTC

Update date

2015-07-20 23:33:14 UTC

Primary ID

FDB016838

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

4-Methylphenyl octanoate

Description

4-Methylphenyl octanoate 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 octanoate is an animal, fecal, and green tasting compound. Based on a literature review very few articles have been published on 4-Methylphenyl octanoate.

CAS Number

59558-23-5

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
4-Methylphenyl octanoic acid	Generator
FEMA 3733	HMDB
N-Octanoic acid P-tolyl ester	HMDB
Narcissin K	HMDB
Octanoic acid, 4-methylphenyl ester	HMDB
Octanoic acid, P-tolyl ester	HMDB
P-Cresyl caprylate	HMDB
P-Cresyl capyrlate	HMDB
P-Cresyl octanoate	HMDB
P-Methylphenyl octanoate	HMDB
P-Tolyl caprylate	HMDB
P-Tolyl N-octanoate	HMDB
P-Tolyl octanoate	HMDB
Para-tolyl octanoate	HMDB
4-Methylphenyl octanoate	db_source
Cresyl octanoate, p-	biospider
Methylphenyl octanoate, p-	biospider
N-octanoic acid p-tolyl ester	biospider
Narcissin k	biospider
Octanoic acid, p-tolyl ester	biospider
P-cresyl caprylate	biospider
P-cresyl capyrlate	biospider
P-cresyl octanoate	biospider
p-Tolyl caprylate	db_source
P-tolyl n-octanoate	biospider
P-tolyl octanoate	biospider
Tolyl octanoate, p-	biospider

Predicted Properties

Property	Value	Source
Water Solubility	0.0016 g/L	ALOGPS
logP	5.31	ALOGPS
logP	5.02	ChemAxon
logS	-5.2	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	8	ChemAxon
Refractivity	69.86 m³·mol⁻¹	ChemAxon
Polarizability	28.43 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C15H22O2

IUPAC name

4-methylphenyl octanoate

InChI Identifier

InChI=1S/C15H22O2/c1-3-4-5-6-7-8-15(16)17-14-11-9-13(2)10-12-14/h9-12H,3-8H2,1-2H3

InChI Key

ALRYNTSLFYRKGF-UHFFFAOYSA-N

Isomeric SMILES

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

Average Molecular Weight

234.334

Monoisotopic Molecular Weight

234.161979948

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 76.88%; H 9.46%; O 13.66%	DFC
Melting Point	Not Available
Boiling Point	Bp12 175°	DFC
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	d244 0.96	DFC
Refractive Index	Not Available

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
GC-MS	4-Methylphenyl octanoate, non-derivatized, GC-MS Spectrum	splash10-0a4i-5900000000-9a401aa2fda6f6734636	Spectrum
GC-MS	4-Methylphenyl octanoate, non-derivatized, GC-MS Spectrum	splash10-0a4i-5900000000-9a401aa2fda6f6734636	Spectrum
Predicted GC-MS	4-Methylphenyl octanoate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0a4i-9800000000-07a43227196721c5566d	Spectrum
Predicted GC-MS	4-Methylphenyl octanoate, 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	splash10-000i-1690000000-1623aeb317be023b00e9	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-5910000000-178ddc88b9c7b57b1e5c	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4l-9200000000-ad35de0f4e70f718c20b	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-0590000000-7fe95c3ede66823648f1	2016-08-04	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-0930000000-fafd6a861149ed651201	2016-08-04	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-6900000000-9e8053f6a1ab0a306c4a	2016-08-04	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-0390000000-68f77851036298c4794c	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-1920000000-f1b7a08c8a4bbf0839aa	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-6900000000-8f66dc6499e1ceb70092	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-2390000000-47fd0977251defd0f774	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a59-9300000000-b35bf54beeb87e692483	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9000000000-fd38e946c11beab4dbf8	2021-09-23	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

Not Available

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

43046

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB37710

CRC / DFC (Dictionary of Food Compounds) ID

DXH45-J:KTL77-L

EAFUS ID

3695

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

rw1018831

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
animal	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
fecal	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
hay	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
ylang	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
jasmin	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
indole	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.