ContaminantDB: VANILLA (VANILLA SPP.)

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

Record Information

Version

1.0

Creation Date

2016-05-19 02:30:30 UTC

Update Date

2016-11-09 01:13:40 UTC

Accession Number

CHEM007810

Identification

Common Name

VANILLA (VANILLA SPP.)

Class

Small Molecule

Description

A member of the class of benzaldehydes carrying methoxy and hydroxy substituents at positions 3 and 4 respectively.

Contaminant Sources

EAFUS Chemicals
HMDB Contaminants - Urine

Contaminant Type

Not Available

Chemical Structure

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

Synonyms

Value	Source
3-Methoxy-4-hydroxybenzaldehyde	ChEBI
4-Formyl-2-methoxyphenol	ChEBI
4-Hydroxy-3-methoxy-benzaldehyde	ChEBI
4-Hydroxy-3-methoxybenzaldehyde	ChEBI
4-Hydroxy-m-anisaldehyde	ChEBI
Methylprotocatechuic aldehyde	ChEBI
p-Hydroxy-m-methoxybenzaldehyde	ChEBI
p-Vanillin	ChEBI
Vaniline	ChEBI
Vanillaldehyde	ChEBI
Vanillic aldehyde	ChEBI
5-Bromovanillin	MeSH
5-Chlorovanillin	MeSH
Vanillin, sodium salt	MeSH
2-Methoxy-4-formylphenol	HMDB
4-Hydroxy 3-methoxybenzaldehyde	HMDB
4-Hydroxy-3-methoxy-benzaldehyde-5-chlorovanillin	HMDB
4-Hydroxy-3-methoxybenzaldehyde (acd/name 4.0)	HMDB
4-Hydroxy-5-methoxybenzaldehyde	HMDB
Lioxin	HMDB
m-Methoxy-p-hydroxybenzaldehyde	HMDB
Methyl-protocatechualdehyde	HMDB
Methylprotcatechuic aldehyde	HMDB
oleo-Resins vanilla	HMDB
oleo-Resins vanilla-bean	HMDB
Oleoresin vanilla	HMDB
Propenylguaethol	HMDB
Protocatechualdehyde 3-methyl ether	HMDB
trans-2-Ethoxy-5-(1-propenyl)phenol	HMDB
Vanilin	HMDB
Vanilla	HMDB
Vanilla oleoresin	HMDB
Vanillin (3-methoxy-4-hydroxy- benzaldehyde)	HMDB
Vanillin (natural)	HMDB
Vanillin (NF)	HMDB
Vanillin sodium salt	HMDB
Vanilline	HMDB
Zimco	HMDB
4-Hydroxy-3-methoxy-benzyldehyde	PhytoBank
Vanillum	PhytoBank
Vanillin	HMDB

Chemical Formula

C₈H₈O₃

Average Molecular Mass

152.147 g/mol

Monoisotopic Mass

152.047 g/mol

CAS Registry Number

977004-06-0

IUPAC Name

4-hydroxy-3-methoxybenzaldehyde

Traditional Name

vanillin

SMILES

COC1=CC(C=O)=CC=C1O

InChI Identifier

InChI=1S/C8H8O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-5,10H,1H3

InChI Key

MWOOGOJBHIARFG-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as methoxyphenols. Methoxyphenols are compounds containing a methoxy group attached to the benzene ring of a phenol moiety.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Methoxyphenol
Hydroxybenzaldehyde
Anisole
Benzaldehyde
Benzoyl
Phenoxy compound
Phenol ether
Methoxybenzene
Alkyl aryl ether
Aryl-aldehyde
1-hydroxy-2-unsubstituted benzenoid
Monocyclic benzene moiety
Ether
Organooxygen compound
Aldehyde
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

phenols (CHEBI:18346 )
monomethoxybenzene (CHEBI:18346 )
benzaldehydes (CHEBI:18346 )
a small molecule (VANILLIN )

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	5.05 g/L	ALOGPS
logP	1.31	ALOGPS
logP	1.22	ChemAxon
logS	-1.5	ALOGPS
pKa (Strongest Acidic)	7.81	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	2	ChemAxon
Refractivity	41.09 m³·mol⁻¹	ChemAxon
Polarizability	14.82 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	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-1900000000-46e0edb3260b8896145e	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0udi-7900000000-ee0a0ad1232fa889e567	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0udi-9800000000-d8f749f48a78e7c9c3bf	Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-00di-1960000000-b6678c7961ee7df779a1	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0udi-1900000000-46e0edb3260b8896145e	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0udi-7900000000-ee0a0ad1232fa889e567	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0udi-9800000000-d8f749f48a78e7c9c3bf	Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-00di-1960000000-b6678c7961ee7df779a1	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0fk9-1900000000-68ebbe847e88a001f8fa	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-05fr-7950000000-08c9e1cb0dbb3704f8ee	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - DI-ESI-qTof , Positive	splash10-0udi-0900000000-334e2cf1c60f75229fd1	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - DI-ESI-qTof , Negative	splash10-0uy0-0900200200-4cbd13b45290ded181ee	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , negative	splash10-0udr-0900000000-d67b08f1b4f6e90cd270	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Negative	splash10-000i-1900000000-9fc5182650ced222b1a1	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 40V, Negative	splash10-052b-9800000000-312c82e1fbcda8abeaf7	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 90V, Negative	splash10-0a4j-9700000000-c0da5ed12872161ea30e	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 20V, Negative	splash10-000l-5900000000-8c4d3cd8abfc264729a3	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 40V, Negative	splash10-00kf-9000000000-a9b7f966d85c30f6174c	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0900000000-d1e812bea83f6f84570d	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 20V, Negative	splash10-000f-7900000000-9d9283afc35603b0121c	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 40V, Positive	splash10-014i-9000000000-146c4b184605c821d822	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-00kf-9500000000-f5a8328127a89c12c19e	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 35V, Positive	splash10-014i-9000000000-44efadd4b0c1fe89c39c	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 20V, Positive	splash10-014i-9100000000-70cac2e87a3ecb4ec867	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 15V, Negative	splash10-0udr-0900000000-10b0539cab1169d8d877	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 35V, Negative	splash10-000i-0900000000-17943fa1f4f19dd4878a	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Negative	splash10-0udr-0900000000-2e50ec52313e18cddbd0	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 45V, Negative	splash10-0f79-1900000000-98d502286eb47c703f64	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 75V, Negative	splash10-052e-9800000000-03597a1112a480b91d5e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-0900000000-e949414f752aab5e9606	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0udi-0900000000-1dcee0be3ba8e1431a7c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0ff9-9400000000-dcd0372357bd9c46926d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-0900000000-6cc5e0ed993af0b790e6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0udi-1900000000-cf1b6af77251971154f9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-000l-9500000000-302ce8740fbb7b9295b9	Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-0udi-5900000000-907c9684d5ac0386d522	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