Showing Compound 4-Methoxybenzyl formate (FDB013596)

Record Information

Version

1.0

Creation date

2010-04-08 22:10:48 UTC

Update date

2018-05-29 01:06:25 UTC

Primary ID

FDB013596

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

4-Methoxybenzyl formate

Description

4-Methoxybenzyl formate 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 formate is an anisic, floral, and fruity tasting compound. Based on a literature review very few articles have been published on 4-Methoxybenzyl formate.

CAS Number

122-91-8

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
4-Methoxybenzyl formic acid	Generator
4-Methoxybenzenemethyl formate	HMDB
Anisyl alcohol, formate	HMDB
Anisyl formate	HMDB
Anisyl methanoate	HMDB
Benzenemethanol, 4-methoxy-, 1-formate	HMDB
Benzenemethanol, 4-methoxy-, formate	HMDB
Benzyl alcohol, P-methoxy-, formate	HMDB
Benzyl alcohol, P-methoxy-, formate (8ci)	HMDB
FEMA 2101	HMDB
P-Anisyl formate	HMDB
P-Methoxybenzyl alcohol, formate	HMDB
P-Methoxybenzyl formate	HMDB
P-Methoxybenzyl methanoate	HMDB
(4-Methoxyphenyl)methyl formic acid	Generator
4-Methoxybenzyl formate	db_source
Benzyl alcohol, p-methoxy-, formate	biospider
Benzyl alcohol, p-methoxy-, formate (8CI)	biospider
Methoxybenzyl methanoate, p-	biospider
P-anisyl formate	biospider
P-methoxybenzyl alcohol, formate	biospider
P-methoxybenzyl formate	biospider

Predicted Properties

Property	Value	Source
Water Solubility	0.51 g/L	ALOGPS
logP	1.81	ALOGPS
logP	1.44	ChemAxon
logS	-2.5	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	44 m³·mol⁻¹	ChemAxon
Polarizability	17.1 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

C9H10O3

IUPAC name

(4-methoxyphenyl)methyl formate

InChI Identifier

InChI=1S/C9H10O3/c1-11-9-4-2-8(3-5-9)6-12-7-10/h2-5,7H,6H2,1H3

InChI Key

XPDORSROGAZEGY-UHFFFAOYSA-N

Isomeric SMILES

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

Average Molecular Weight

166.1739

Monoisotopic Molecular Weight

166.062994186

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

Disposition

Source:

Food

Biological location:

Subcellular:

Cytoplasm

Cell and elements:

Extracellular

Role

Biological role:

Nutrient

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	Not Available
Physical Description	Not Available
Mass Composition	C 65.05%; H 6.07%; O 28.88%	DFC
Melting Point	Not Available
Boiling Point	Bp 100°	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	d 0.14	DFC
Refractive Index	Not Available

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
GC-MS	4-Methoxybenzyl formate, non-derivatized, GC-MS Spectrum	splash10-00di-5900000000-f68b828805d0c2f3d9f5	Spectrum
GC-MS	4-Methoxybenzyl formate, non-derivatized, GC-MS Spectrum	splash10-00di-5900000000-f68b828805d0c2f3d9f5	Spectrum
Predicted GC-MS	4-Methoxybenzyl formate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-00di-5900000000-1866beafe3c175931f8f	Spectrum
Predicted GC-MS	4-Methoxybenzyl formate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	4-Methoxybenzyl formate, 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	splash10-014i-0900000000-6043969543b1484d743c	2016-08-02	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014i-0900000000-4deee74ccd8020fddde9	2016-08-02	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-7900000000-1cbb8bf05506323b20d2	2016-08-02	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0900000000-397f4bc91ac8a508cb3c	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-0900000000-257c52296452d3e57094	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a6s-6900000000-86493b8530cac889e118	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-2900000000-9c890e71bd236cfee16f	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00dl-8900000000-42ef88352dc418ece288	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00bc-9200000000-aacd805f9191be02083b	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-9200000000-5dbf60a1edea5b952279	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-9000000000-5c700f5514b3a11849d7	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00di-2900000000-7cd578e629d54ed9efdc	2021-09-24	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

55013

ChEMBL ID

CHEMBL3188181

KEGG Compound ID

Not Available

Pubchem Compound ID

61054

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB34993

CRC / DFC (Dictionary of Food Compounds) ID

HHX13-K:JFN23-X

EAFUS ID

236

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

rw1020891

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