ContaminantDB: VANILLIN ACETATE

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

Record Information

Version

1.0

Creation Date

2016-05-19 02:30:32 UTC

Update Date

2016-11-09 01:13:40 UTC

Accession Number

CHEM007812

Identification

Common Name

VANILLIN ACETATE

Class

Small Molecule

Description

A phenyl acetate obtained by the formal condensation of phenolic group of vanillin with acetic acid.

Contaminant Sources

EAFUS Chemicals
FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
4-(Acetyloxy)-3-methoxybenzaldehyde	ChEBI
4-O-Acetylvanillin	ChEBI
Acetylvanillin	ChEBI
Vanillin acetic acid	Generator
Benzaldehyde, 4-acetoxy-3-methoxy	HMDB
FEMA 3108	HMDB

Chemical Formula

C₁₀H₁₀O₄

Average Molecular Mass

194.184 g/mol

Monoisotopic Mass

194.058 g/mol

CAS Registry Number

881-68-5

IUPAC Name

4-formyl-2-methoxyphenyl acetate

Traditional Name

4-formyl-2-methoxyphenyl acetate

SMILES

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

InChI Identifier

InChI=1S/C10H10O4/c1-7(12)14-9-4-3-8(6-11)5-10(9)13-2/h3-6H,1-2H3

InChI Key

PZSJOBKRSVRODF-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as phenol esters. These are aromatic compounds containing a benzene ring substituted by a hydroxyl group and an ester group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Phenol esters

Sub Class

Not Available

Direct Parent

Phenol esters

Alternative Parents

Substituents

Phenol ester
Phenoxy compound
Anisole
Benzaldehyde
Methoxybenzene
Phenol ether
Benzoyl
Alkyl aryl ether
Aryl-aldehyde
Monocyclic benzene moiety
Carboxylic acid ester
Ether
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Carbonyl group
Organooxygen compound
Aldehyde
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

acetate ester (CHEBI:86956 )
monomethoxybenzene (CHEBI:86956 )
benzaldehydes (CHEBI:86956 )

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	0.95 g/L	ALOGPS
logP	1.51	ALOGPS
logP	1.14	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	52.6 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	50.24 m³·mol⁻¹	ChemAxon
Polarizability	19.2 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0udi-4900000000-fc3c3e1357a38b795f2c	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0udi-9700000000-5aed2175866686c2f630	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0udi-5900000000-dafb7d592101c808382c	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0udi-4900000000-fc3c3e1357a38b795f2c	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0udi-9700000000-5aed2175866686c2f630	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0udi-5900000000-dafb7d592101c808382c	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0udl-3900000000-60f878ce7f3a09a98e91	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-1900000000-0d0b646900aa9b0d8703	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 50V, Positive	splash10-03di-0900000000-4bf3c443f5a48355fd83	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 50V, Positive	splash10-0159-9000000000-63aff6bc50ed57a99b1e	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-00kf-9100000000-7513c00499a9c8e2f8e6	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-0900000000-86bfadecc3cede4e72d4	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-00kf-9000000000-e83c4629fb203e9967f9	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 6V, Positive	splash10-0udi-0900000000-65de2a58594f49c02b05	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-1900000000-bfe086629041d205b046	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 50V, Positive	splash10-014i-9000000000-0d9acc96fcb7b8889d60	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-0900000000-8f1be330105f69577ac3	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-1900000000-b0b15ebcf8f024fdabf1	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-0006-9200000000-33eb6c9dd6086a093577	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 6V, Positive	splash10-0udi-1900000000-a17c82077a029da71603	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-0900000000-1c692893f953fbc7b099	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-0900000000-9541b621b89f14cbb407	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0udj-0900000000-c1f889bce078d736a57c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0f79-4900000000-07d9f85b71a1435c2646	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-0900000000-606a0f7ebf0e3df4e9ec	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0f76-1900000000-437deaf38462de01c20f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-000i-6900000000-4c178482394dbe902d65	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-0900000000-77e168731320ff7263c9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0umr-0900000000-62b2df7b3c7f2a5811d9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0udl-9300000000-6fc860e821afa351b8ba	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-2900000000-afa99422619fe24ebe9e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-9200000000-97575be43fe2e0cb88f0	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

HMDB0029663

FooDB ID

FDB000839

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

55171

ChEBI ID

86956

PubChem Compound ID

61229

Kegg Compound ID

Not Available

YMDB ID

YMDB01804

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

1. https://www.ncbi.nlm.nih.gov/pubmed/?term=19783934

2. https://www.ncbi.nlm.nih.gov/pubmed/?term=25875042

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

VANILLIN ACETATE (CHEM007812)

Structure for CHEM007812: VANILLIN ACETATE