Showing Compound 4-Methoxybenzyl acetate (FDB011898)

Record Information

Version

1.0

Creation date

2010-04-08 22:09:53 UTC

Update date

2019-11-26 03:05:42 UTC

Primary ID

FDB011898

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

4-Methoxybenzyl acetate

Description

4-Methoxybenzyl acetate, also known as anisyl acetate, 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 acetate is a sweet, almond, and balsam tasting compound. 4-Methoxybenzyl acetate has been detected, but not quantified in, fruits and herbs and spices. This could make 4-methoxybenzyl acetate a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 4-Methoxybenzyl acetate.

CAS Number

104-21-2

Structure

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

Synonyms

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Synonym	Source
(4-Methoxyphenyl)methyl acetic acid	Generator
4-Methoxybenzenemethanol, acetate	HMDB
4-Methoxybenzenenemethyl acetate	HMDB
4-Methoxybenzyl acetate	biospider
4-Methoxybenzyl acetic acid	Generator
Acetic acid P-methoxybenzyl ester	HMDB
Acetic acid p-methoxybenzyl ester	biospider
Anisyl acetate	MeSH
Anisyl acetate, P-isomer	HMDB
Anisyl acetate, p-isomer	biospider

Showing 1 to 10 of 23 entries

Predicted Properties

Property	Value	Source
Water Solubility	0.36 g/L	ALOGPS
logP	2.2	ALOGPS
logP	1.49	ChemAxon
logS	-2.7	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	4	ChemAxon
Refractivity	48.49 m³·mol⁻¹	ChemAxon
Polarizability	19.05 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

C10H12O3

IUPAC name

(4-methoxyphenyl)methyl acetate

InChI Identifier

InChI=1S/C10H12O3/c1-8(11)13-7-9-3-5-10(12-2)6-4-9/h3-6H,7H2,1-2H3

InChI Key

HFNGYHHRRMSKEU-UHFFFAOYSA-N

Isomeric SMILES

COC1=CC=C(COC(C)=O)C=C1

Average Molecular Weight

180.2005

Monoisotopic Molecular Weight

180.07864425

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

carboxylic ester (CHEBI:86743 )

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Source:

Food

Biological:

Plant

Biological location:

Subcellular:

Cytoplasm

Cell and elements:

Extracellular

Role

Biological role:

Nutrient

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

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Property	Value	Reference
Boiling Point	Bp12 135-136°	DFC
Charge	Not Available
Density	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Experimental Water Solubility	Not Available
Isoelectric point	Not Available
Mass Composition	C 66.65%; H 6.71%; O 26.64%	DFC
Melting Point	84 oC
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
GC-MS	4-Methoxybenzyl acetate, non-derivatized, GC-MS Spectrum	splash10-00di-4900000000-60ea4405cfb2f971c2dd	Spectrum
GC-MS	4-Methoxybenzyl acetate, non-derivatized, GC-MS Spectrum	splash10-00di-5900000000-085e2f064c20eae3deb2	Spectrum
GC-MS	4-Methoxybenzyl acetate, non-derivatized, GC-MS Spectrum	splash10-00di-1900000000-158d3ed1444b4191bc5c	Spectrum
GC-MS	4-Methoxybenzyl acetate, non-derivatized, GC-MS Spectrum	splash10-00di-7900000000-30a71b31d69064484197	Spectrum
GC-MS	4-Methoxybenzyl acetate, non-derivatized, GC-MS Spectrum	splash10-00di-4900000000-60ea4405cfb2f971c2dd	Spectrum
GC-MS	4-Methoxybenzyl acetate, non-derivatized, GC-MS Spectrum	splash10-00di-5900000000-085e2f064c20eae3deb2	Spectrum
GC-MS	4-Methoxybenzyl acetate, non-derivatized, GC-MS Spectrum	splash10-00di-1900000000-158d3ed1444b4191bc5c	Spectrum
GC-MS	4-Methoxybenzyl acetate, non-derivatized, GC-MS Spectrum	splash10-00di-7900000000-30a71b31d69064484197	Spectrum
Predicted GC-MS	4-Methoxybenzyl acetate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-006x-9700000000-4ff8ed1586ef7fbda935	Spectrum
Predicted GC-MS	4-Methoxybenzyl acetate, 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	splash10-001i-0900000000-e6e0d4007d8cd8ad5377	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001i-1900000000-bd70bfff756ff82607a1	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9800000000-b47a093be4637bc60f11	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-2900000000-d5377ab68bb869335140	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-2900000000-edc6b18cddc0dd80b7d8	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9700000000-7654fc3bc3f7e66b9aa9	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-3900000000-38be237e8c042073bd27	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-7900000000-4e918a5d918c62a45260	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-004l-9100000000-cc2d7e055213a471ffdc	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-9000000000-c01bbbf5bed889264ddb	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-9000000000-c01bbbf5bed889264ddb	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0abc-9200000000-93371c7927d83c541924	2021-09-22	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

7410

ChEMBL ID

CHEMBL3184606

KEGG Compound ID

Not Available

Pubchem Compound ID

7695

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB33761

CRC / DFC (Dictionary of Food Compounds) ID

HHX13-K:HBP98-J

EAFUS ID

233

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

rw1001291

SuperScent ID

7695

Wikipedia ID

Not Available

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

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Food	Content Range	Average	Reference

Processing...

Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

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Flavor	Citations
almond	Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
balsam	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
cherry	Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695 The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
coumarin	Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
creamy	Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
fruity	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
plum	Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695 The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
powdery	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.
tonka	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.