ContaminantDB: VERATRALDEHYDE

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

Record Information

Version

1.0

Creation Date

2016-05-19 02:30:38 UTC

Update Date

2016-11-09 01:13:40 UTC

Accession Number

CHEM007823

Identification

Common Name

VERATRALDEHYDE

Class

Small Molecule

Description

A dimethoxybenzene that is benzaldehyde substituted by methoxy groups at positions 3 and 4. It is found in peppermint, ginger, raspberry, and other fruits.

Contaminant Sources

EAFUS Chemicals
FooDB Chemicals
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Veratric aldehyde	ChEBI
3,4-Dimethoxybenzaldehyde	ChEBI
3, 4-Dimethoxybenzaldehyde	HMDB
3,4-DIMETHOXY-benzaldehyde	HMDB
3,4-Dimethoxybenzenecarbonal	HMDB
4-O-Methylvanillin	HMDB
Benzaldehyde, 3,4-dimethoxy-veratraldehyde	HMDB
FEMA 3109	HMDB
Methylvanillin	HMDB
P-Veratric aldehyde	HMDB
Protocatechualdehyde dimethyl ether	HMDB
Protocatechuecaldehyde dimethyl ether	HMDB
Protocatechuic aldehyde dimethyl ether	HMDB
Vanillin methyl ether	HMDB
Veratral	HMDB
Veratrum aldehyde	HMDB
Veratrumaldehyde	HMDB
Veratryl aldehyde	HMDB
Veratraldehyde	MeSH

Chemical Formula

C₉H₁₀O₃

Average Molecular Mass

166.174 g/mol

Monoisotopic Mass

166.063 g/mol

CAS Registry Number

120-14-9

IUPAC Name

3,4-dimethoxybenzaldehyde

Traditional Name

veratraldehyde

SMILES

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

InChI Identifier

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

InChI Key

WJUFSDZVCOTFON-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as dimethoxybenzenes. These are organic aromatic compounds containing a monocyclic benzene moiety carrying exactly two methoxy groups.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Methoxybenzenes

Direct Parent

Dimethoxybenzenes

Alternative Parents

Substituents

Dimethoxybenzene
O-dimethoxybenzene
Anisole
Benzaldehyde
Benzoyl
Phenol ether
Phenoxy compound
Aryl-aldehyde
Alkyl aryl ether
Ether
Organooxygen compound
Aldehyde
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

dimethoxybenzene (CHEBI:17098 )
benzaldehydes (CHEBI:17098 )
a small molecule (VERATRALDEHYDE )

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	1.39 g/L	ALOGPS
logP	1.64	ALOGPS
logP	1.37	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Basic)	-4.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	35.53 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	45.57 m³·mol⁻¹	ChemAxon
Polarizability	16.86 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 - GC-EI-TOF (Non-derivatized)	splash10-0075-2900000000-c846048d98d3318f9045	Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-0075-2900000000-c846048d98d3318f9045	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0fri-1900000000-2d0a63c9daf98928ab33	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 - 45V, Negative	splash10-000l-6900000000-bfaf6c2a0d0819eff8d9	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Negative	splash10-014r-1900000000-8df27c702ca0792480d1	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 35V, Positive	splash10-0abi-1900000000-e090f7f3684ee2fd384b	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 15V, Negative	splash10-014r-1900000000-7731b0038b523b919463	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 75V, Negative	splash10-0006-9200000000-301672a18e1b7b1a036b	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 60V, Negative	splash10-0006-9400000000-f2fc05096f0752c35b85	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 90V, Negative	splash10-0006-9100000000-b60e34d7d812476e3976	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-0900000000-f400888de905a726618b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014i-0900000000-6f184055a0baf4dfc6e9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0zn9-7900000000-fe1f4820b22ef135ff7f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0900000000-5b1fcf8c1e3efbca0fd0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-0900000000-146ae0a045d56fee225c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0ar1-9600000000-d463c3dad8eeb74fe46b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0900000000-5dea0e2df5cd18252bf0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-0900000000-dc28ea151a5f9e0a7342	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-01ba-9500000000-54dea791a070816fbe5d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014r-0900000000-e4e21f5c89903e5f1312	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014r-0900000000-ac1cfb8a688d346677de	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-014i-9300000000-e511fbc3418b0b3f3a7a	Spectrum