ContaminantDB: ANISYL ACETATE

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-19 01:54:30 UTC

Update Date

2016-11-09 01:09:25 UTC

Accession Number

CHEM004756

Identification

Common Name

ANISYL ACETATE

Class

Small Molecule

Description

4-Methoxybenzyl acetate is found in fruits. 4-Methoxybenzyl acetate is found in fruits, Bourbon vanilla and Tahiti vanilla. 4-Methoxybenzyl acetate is used in flavour industry.

Contaminant Sources

EAFUS Chemicals
FooDB Chemicals
HPV EPA Chemicals
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

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

Synonyms

Value	Source
4-Methoxybenzyl acetic acid	Generator
Anisyl acetate	MeSH
4-Methoxybenzenemethanol, acetate	HMDB
4-Methoxybenzenenemethyl acetate	HMDB
Acetic acid P-methoxybenzyl ester	HMDB
Anisyl acetate, P-isomer	HMDB
Benzenemethanol, 4-methoxy-, 1-acetate	HMDB
Benzenemethanol, 4-methoxy-, acetate	HMDB
Benzyl alcohol, P-methoxy-, acetate	HMDB
Benzyl alcohol, P-methoxy-, acetate (8ci)	HMDB
Cassie ketone	HMDB
FEMA 2098	HMDB
P-Methoxybenzyl acetate	HMDB
P-Methoxybenzyl alcohol acetate	HMDB
(4-Methoxyphenyl)methyl acetic acid	Generator

Chemical Formula

C₁₀H₁₂O₃

Average Molecular Mass

180.201 g/mol

Monoisotopic Mass

180.079 g/mol

CAS Registry Number

104-21-2

IUPAC Name

(4-methoxyphenyl)methyl acetate

Traditional Name

(4-methoxyphenyl)methyl acetate

SMILES

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

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

Chemical Taxonomy

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 )

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

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	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-00di-4900000000-60ea4405cfb2f971c2dd	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-00di-5900000000-085e2f064c20eae3deb2	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-00di-1900000000-158d3ed1444b4191bc5c	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-00di-7900000000-30a71b31d69064484197	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-00di-4900000000-60ea4405cfb2f971c2dd	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-00di-5900000000-085e2f064c20eae3deb2	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-00di-1900000000-158d3ed1444b4191bc5c	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-00di-7900000000-30a71b31d69064484197	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-006x-9700000000-4ff8ed1586ef7fbda935	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-0900000000-e6e0d4007d8cd8ad5377	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001i-1900000000-bd70bfff756ff82607a1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9800000000-b47a093be4637bc60f11	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-2900000000-d5377ab68bb869335140	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-2900000000-edc6b18cddc0dd80b7d8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9700000000-7654fc3bc3f7e66b9aa9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-3900000000-38be237e8c042073bd27	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-7900000000-4e918a5d918c62a45260	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-004l-9100000000-cc2d7e055213a471ffdc	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-9000000000-c01bbbf5bed889264ddb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-9000000000-c01bbbf5bed889264ddb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0abc-9200000000-93371c7927d83c541924	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

HMDB0033761

FooDB ID

FDB011898

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

7410

ChEBI ID

Not Available

PubChem Compound ID

7695

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

1. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.

ANISYL ACETATE (CHEM004756)

Structure for CHEM004756: ANISYL ACETATE