ContaminantDB: VANILLIN ISOBUTYRATE

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

Record Information

Version

1.0

Creation Date

2016-05-19 02:30:33 UTC

Update Date

2016-11-09 01:13:40 UTC

Accession Number

CHEM007814

Identification

Common Name

VANILLIN ISOBUTYRATE

Class

Small Molecule

Description

Vanillin isobutyrate is a flavouring ingredient.

Contaminant Sources

EAFUS Chemicals
FooDB Chemicals
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Vanillin isobutyric acid	Generator
FEMA 3754	HMDB
Isobutavan	HMDB
4-Formyl-2-methoxyphenyl 2-methylpropanoic acid	Generator

Chemical Formula

C₁₂H₁₄O₄

Average Molecular Mass

222.237 g/mol

Monoisotopic Mass

222.089 g/mol

CAS Registry Number

20665-85-4

IUPAC Name

4-formyl-2-methoxyphenyl 2-methylpropanoate

Traditional Name

4-formyl-2-methoxyphenyl 2-methylpropanoate

SMILES

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

InChI Identifier

InChI=1S/C12H14O4/c1-8(2)12(14)16-10-5-4-9(7-13)6-11(10)15-3/h4-8H,1-3H3

InChI Key

BGKAKRUFBSTALK-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

Not Available

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	0.42 g/L	ALOGPS
logP	2.25	ALOGPS
logP	2.38	ChemAxon
logS	-2.7	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	5	ChemAxon
Refractivity	59.44 m³·mol⁻¹	ChemAxon
Polarizability	23.14 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
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0fdo-8910000000-2d7cfa83307798d0afbf	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 - 30V, Positive	splash10-004i-0900000000-e14af552e9b8db2e9364	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 15V, Positive	splash10-014i-9000000000-ed8d9d8c1adcba78ab3e	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 45V, Positive	splash10-00ou-9800000000-3e69e882204361a9a257	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 60V, Positive	splash10-00bc-3900000000-20330bc7cb80b4cf2ef2	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Negative	splash10-00di-0900000000-1a1e3d54f88fd157a5de	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 15V, Negative	splash10-00di-0910000000-70714079ed7e95d6ef74	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 75V, Positive	splash10-0umj-5900000000-82639734b79004580e2b	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 90V, Positive	splash10-0udj-7900000000-a0eea15924ac087b77f8	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 90V, Negative	splash10-004i-9200000000-bab0e6b59be9a589fdf8	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 75V, Negative	splash10-00b9-9700000000-2002a92aa776f731f547	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 45V, Negative	splash10-00di-0900000000-3a6c7d7f9113fed59174	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 60V, Negative	splash10-00di-3900000000-a00fe976c698b4ed6325	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-4290000000-5ab713e0abcc3537b105	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00dl-9220000000-bf4860b04da09072ce68	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-05fu-9200000000-e1d19d9c5fa12d20d89d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0190000000-04c60ba217267f440811	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-3890000000-5182553d6b920ad8598c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-014r-9600000000-b70b1735f77e1b1a194e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00dr-8090000000-4152470ffe84d9eca4c8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-9740000000-6b680ec6779d356e92b8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-014r-9230000000-a17cfa7b37261c0463db	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-1190000000-a0add6e6a2add28948c5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-05fu-9660000000-81e2f89e6192568e3bc4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0f6x-9600000000-82f6a1d940d36f040b68	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

HMDB0037681

FooDB ID

FDB016808

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

470078

ChEBI ID

Not Available

PubChem Compound ID

539829

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.

VANILLIN ISOBUTYRATE (CHEM007814)

Structure for CHEM007814: VANILLIN ISOBUTYRATE