ContaminantDB: ETHYL VANILLIN

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

Record Information

Version

1.0

Creation Date

2016-05-19 02:05:34 UTC

Update Date

2016-10-28 10:02:27 UTC

Accession Number

CHEM005714

Identification

Common Name

ETHYL VANILLIN

Class

Small Molecule

Description

A member of the class of benzaldehydes that is vanillin in which the methoxy group is replaced by an ethoxy group.

Contaminant Sources

Cosmetic Chemicals
EAFUS Chemicals
FooDB Chemicals
HPV EPA Chemicals
STOFF IDENT Compounds
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

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

Synonyms

Value	Source
2-Ethoxy-4-formylphenol	ChEBI
3-Ethoxyprotocatechualdehyde	ChEBI
4-Hydroxy-3-ethoxybenzaldehyde	ChEBI
Bourbonal	ChEBI
Ethyl protal	ChEBI
Vanilal	ChEBI
3-Ethoxy-4-hydroxybenzaldehyde	MeSH
3-ETHOXY-4-hydroxy-benzaldehyde	HMDB
Aethylvanillin	HMDB
Ethavan	HMDB
Ethovan	HMDB
Ethyl proto-catechualdehyde-3-ethyl ether	HMDB
Ethyl protocatechualdehyde	HMDB
Ethyl vanillin (NF)	HMDB
Ethyl vanillin, usan?	HMDB
Ethyl-vanillin	HMDB
Ethylprotal	HMDB
Ethylprotocatechualdehyde-3-ethyl ether	HMDB
Ethylprotocatechuic aldehyde	HMDB
Ethylvanillin	HMDB
FEMA 2464	HMDB
Protocatechuic aldehyde 3-ethyl ether	HMDB
Protocatechuic aldehyde ethyl ether	HMDB
Quantrovanil	HMDB
Quantrovanil, vanillal	HMDB
Rhodiarome	HMDB
Vanbeenol	HMDB
Vanillal	HMDB
Vanirom	HMDB
Vanirome	HMDB

Chemical Formula

C₉H₁₀O₃

Average Molecular Mass

166.174 g/mol

Monoisotopic Mass

166.063 g/mol

CAS Registry Number

121-32-4

IUPAC Name

3-ethoxy-4-hydroxybenzaldehyde

Traditional Name

ethyl vanillin

SMILES

CCOC1=C(O)C=CC(C=O)=C1

InChI Identifier

InChI=1S/C9H10O3/c1-2-12-9-5-7(6-10)3-4-8(9)11/h3-6,11H,2H2,1H3

InChI Key

CBOQJANXLMLOSS-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as hydroxybenzaldehydes. These are organic aromatic compounds containing a benzene ring carrying an aldehyde group and a hydroxyl group.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Hydroxybenzaldehydes

Alternative Parents

Substituents

Hydroxybenzaldehyde
Phenoxy compound
Phenol ether
Benzoyl
1-hydroxy-2-unsubstituted benzenoid
Phenol
Alkyl aryl ether
Benzenoid
Monocyclic benzene moiety
Ether
Organic oxide
Hydrocarbon derivative
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

aromatic ether (CHEBI:48408 )
phenols (CHEBI:48408 )
benzaldehydes (CHEBI:48408 )

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	2.72 g/L	ALOGPS
logP	1.82	ALOGPS
logP	1.58	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	7.79	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	46.53 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	45.83 m³·mol⁻¹	ChemAxon
Polarizability	17 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)	splash10-000i-7900000000-82021b1b58fb03cd9cc6	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-000i-8900000000-120b162ff2c185f413bb	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-000i-4900000000-5cc4d780ed9e9279561d	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-000i-7900000000-82021b1b58fb03cd9cc6	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-000i-8900000000-120b162ff2c185f413bb	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-000i-4900000000-5cc4d780ed9e9279561d	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-000i-0900000000-afc9dd7ed64604d0102f	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-00di-4950000000-a33f56f4bc60325bef65	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 15V, Negative	splash10-014r-1900000000-7731b0038b523b919463	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Negative	splash10-014r-1900000000-8df27c702ca0792480d1	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 60V, Negative	splash10-0006-9400000000-f2fc05096f0752c35b85	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 45V, Negative	splash10-000l-6900000000-bfaf6c2a0d0819eff8d9	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 90V, Negative	splash10-0006-9100000000-b60e34d7d812476e3976	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 75V, Negative	splash10-0006-9200000000-301672a18e1b7b1a036b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-0900000000-89239990c4a10955d988	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014r-1900000000-5c128876e8bad02cc839	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-05fu-9700000000-bf41857855baca586fed	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0900000000-6b1cd6daa42968b433bc	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014r-1900000000-270e0adeb0ef058d650d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-052s-9700000000-34282a16d387610767af	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0900000000-eab654448b8a4a51a1c6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-052r-0900000000-5d7d62f2d4ae53ba017f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4l-9500000000-b30c8cfc66d63ac1989c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-0900000000-89f6c95a9e36813efac2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-1900000000-751f2c2b53ed77f719ae	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00o0-9200000000-3f9070e823d202f2c5aa	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum