Showing Compound 4-Methoxybenzyl butanoate (FDB013594)

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

FDB013594

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

4-Methoxybenzyl butanoate

Description

4-Methoxybenzyl butanoate 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 butanoate is a sweet, anisic, and buttery tasting compound. Based on a literature review very few articles have been published on 4-Methoxybenzyl butanoate.

CAS Number

6963-56-0

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
4-Methoxybenzyl butanoic acid	Generator
(4-Methoxyphenyl)methyl butanoate	HMDB
4-Methoxybenzyl butyrate	HMDB
Anisyl butyrate	HMDB
Benzyl alcohol, P-methoxy-, butyrate	HMDB
Butanoic acid, (4-methoxyphenyl)methyl ester	HMDB
Butyric acid, P-methoxybenzyl ester	HMDB
Butyric acid, P-methoxybenzyl ester (8ci)	HMDB
FEMA 2100	HMDB
P-Methoxybenzyl alcohol butyrate	HMDB
P-Methoxybenzyl butyrate	HMDB
(4-Methoxyphenyl)methyl butanoic acid	Generator
4-Methoxybenzyl butanoate	db_source
Benzyl alcohol, p-methoxy-, butyrate	biospider
Butyric acid, p-methoxybenzyl ester	biospider
Butyric acid, p-methoxybenzyl ester (8CI)	biospider
Methoxybenzyl alcohol butyrate, p-	biospider
Methoxybenzyl butyrate, p-	biospider

Predicted Properties

Property	Value	Source
Water Solubility	0.078 g/L	ALOGPS
logP	3.2	ALOGPS
logP	2.63	ChemAxon
logS	-3.4	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	57.72 m³·mol⁻¹	ChemAxon
Polarizability	23.14 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

(4-methoxyphenyl)methyl butanoate

InChI Identifier

InChI=1S/C12H16O3/c1-3-4-12(13)15-9-10-5-7-11(14-2)8-6-10/h5-8H,3-4,9H2,1-2H3

InChI Key

MEPOOZLETHNMSR-UHFFFAOYSA-N

Isomeric SMILES

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

Average Molecular Weight

208.2536

Monoisotopic Molecular Weight

208.109944378

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
Fatty acid ester
Fatty acyl
Carboxylic acid ester
Carboxylic acid derivative
Ether
Monocarboxylic acid or derivatives
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
Organooxygen compound
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 - Experimental

Property	Value	Reference
Physical state	Not Available
Physical Description	Not Available
Mass Composition	C 69.21%; H 7.74%; O 23.05%	DFC
Melting Point	Not Available
Boiling Point	Bp 270°	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	Not Available
Refractive Index	Not Available

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	4-Methoxybenzyl butanoate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-00di-6900000000-55ffdded434852e8add8	Spectrum
Predicted GC-MS	4-Methoxybenzyl butanoate, 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	splash10-0a4i-4390000000-f88b91db450a22f8d55b	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-05fr-9320000000-d49ede44e855c56118a2	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-05bf-9300000000-1937c68d1f0c6667c8cc	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0aor-6290000000-1c3d3e92063e7cc5bc10	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-066r-9740000000-e67edfb89d140d410b14	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-05mo-9500000000-abdfa71da85ac8a8d22f	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-1910000000-e37132275a9ced0dcf1e	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00dl-5900000000-2b0e9f3fde82a0242fd0	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0076-9700000000-215dabb2c16413442149	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-9010000000-a780ac9acb4ddb797bb6	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-9000000000-e72bc49cfb6f9517f103	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00kf-9000000000-749bb0532d99d9e710f2	2021-09-25	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

213059

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

243675

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB34991

CRC / DFC (Dictionary of Food Compounds) ID

HHX13-K:JFN19-A

EAFUS ID

235

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

rw1022871

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