Showing Compound 4-Methoxybenzyl propanoate (FDB013593)

Record Information

Version

1.0

Creation date

2010-04-08 22:10:48 UTC

Update date

2015-07-20 23:00:38 UTC

Primary ID

FDB013593

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

4-Methoxybenzyl propanoate

Description

4-Methoxybenzyl propanoate belongs to the class of organic compounds known as benzyloxycarbonyls. These are organic compounds containing a carbonyl group substituted with a benzyloxyl group. 4-Methoxybenzyl propanoate is an anisic, cherry, and fruity tasting compound. Based on a literature review very few articles have been published on 4-Methoxybenzyl propanoate.

CAS Number

7549-33-9

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
4-Methoxybenzyl propanoic acid	Generator
4-Methoxybenzenemethanol propanoate	HMDB
4-Methoxybenzenemethyl propanoate	HMDB
4-Methoxybenzyl propionate	HMDB
Anisyl propionate	HMDB
Benzenemethanol, 4-methoxy-, 1-propanoate	HMDB
Benzenemethanol, 4-methoxy-, propanoate	HMDB
Benzyl alcohol, P-methoxy-, propionate	HMDB
Benzyl alcohol, P-methoxy-, propionate (8ci)	HMDB
FEMA 2102	HMDB
P-Methoxybenzyl propionate	HMDB
Propionic acid, P-methoxybenzyl ester	HMDB
Propionic acid, P-methoxybenzyl ester (6ci)	HMDB
(4-Methoxyphenyl)methyl propanoic acid	Generator
4-Methoxybenzyl propanoate	db_source
Benzyl alcohol, p-methoxy-, propionate	biospider
Benzyl alcohol, p-methoxy-, propionate (8CI)	biospider
P-methoxybenzyl propionate	biospider
Propionic acid, p-methoxybenzyl ester	biospider
Propionic acid, p-methoxybenzyl ester (6CI)	biospider

Predicted Properties

Property	Value	Source
Water Solubility	0.16 g/L	ALOGPS
logP	2.65	ALOGPS
logP	2.19	ChemAxon
logS	-3.1	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	5	ChemAxon
Refractivity	53.12 m³·mol⁻¹	ChemAxon
Polarizability	21.23 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

C11H14O3

IUPAC name

(4-methoxyphenyl)methyl propanoate

InChI Identifier

InChI=1S/C11H14O3/c1-3-11(12)14-8-9-4-6-10(13-2)7-5-9/h4-7H,3,8H2,1-2H3

InChI Key

YWIJRJQYADFRTL-UHFFFAOYSA-N

Isomeric SMILES

CCC(=O)OCC1=CC=C(OC)C=C1

Average Molecular Weight

194.2271

Monoisotopic Molecular Weight

194.094294314

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
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
Alkyl aryl ether
Carboxylic acid ester
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Ether
Organic oxygen compound
Organooxygen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
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 68.02%; H 7.26%; O 24.71%	DFC
Melting Point	Not Available
Boiling Point	Bp 277°	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	d15.5 1.08	DFC
Refractive Index	n20D 1.5490	DFC

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	4-Methoxybenzyl propanoate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-00di-5900000000-60430b49d611f25a5cfc	Spectrum
Predicted GC-MS	4-Methoxybenzyl propanoate, 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	splash10-0002-3900000000-ace5745ed1bae6e50826	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-9600000000-ec642a88642b777cd1cf	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-9400000000-7201d1dda811e68473ae	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-052f-4900000000-8d41837b455d4281466c	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-6900000000-34cbabdd6d6ffb735863	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-9400000000-15ab62bbb60c6f196ebc	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-9000000000-a18665b48b96b6efae4c	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-9000000000-91f1bc5d9d66b11084c6	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-05fr-9100000000-2f92351ffdeaea9230e8	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-1900000000-358bba4917b9ec9516e3	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-4900000000-91a295f8c4b113ff150b	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0096-9400000000-815b34d380ea5e9ac43b	2021-09-22	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

55343

ChEMBL ID

CHEMBL3188412

KEGG Compound ID

Not Available

Pubchem Compound ID

61417

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB34990

CRC / DFC (Dictionary of Food Compounds) ID

HHX13-K:JFN17-Y

EAFUS ID

238

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

rw1033771

SuperScent ID

61417

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
vanilla	Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
herbal	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.
anisic	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
cherry	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.