ContaminantDB: 4-HYDROXY-3,5-DIMETHOXYBENZALDEHYDE

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

Record Information

Version

1.0

Creation Date

2016-05-19 02:09:31 UTC

Update Date

2016-11-09 01:09:40 UTC

Accession Number

CHEM006057

Identification

Common Name

4-HYDROXY-3,5-DIMETHOXYBENZALDEHYDE

Class

Small Molecule

Description

A hydroxybenzaldehyde that is 4-hydroxybenzaldehyde substituted by methoxy groups at positions 3 and 5. Isolated from Pisonia aculeata and Panax japonicus var. major, it exhibits hypoglycemic activity.

Contaminant Sources

EAFUS Chemicals
FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Sinapaldehyde	ChEMBL
SYAL	MeSH
2,6-Dimethoxy-4-formylphenol	MeSH
3,5-Dimethoxy-4-hydroxybenzaldehyde	MeSH
4-Hydroxy-3,5-dimethoxybenzaldehyde	PhytoBank
4-Formyl-2,6-dimethoxyphenol	PhytoBank
4-Formylsyringol	PhytoBank
Cedar aldehyde	PhytoBank
Gallaldehyde 3,5-dimethyl ether	PhytoBank
Syringic aldehyde	PhytoBank
3,5-Dimethoxy-4-hydroxy-benzaldehyde	PhytoBank

Chemical Formula

C₉H₁₀O₄

Average Molecular Mass

182.173 g/mol

Monoisotopic Mass

182.058 g/mol

CAS Registry Number

134-96-3

IUPAC Name

4-hydroxy-3,5-dimethoxybenzaldehyde

Traditional Name

syringaldehyde

SMILES

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

InChI Identifier

InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3

InChI Key

KCDXJAYRVLXPFO-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
Dimethoxybenzene
M-dimethoxybenzene
Hydroxybenzaldehyde
Anisole
Benzaldehyde
Benzoyl
Phenoxy compound
Phenol ether
Methoxybenzene
Alkyl aryl ether
Aryl-aldehyde
Monocyclic benzene moiety
Ether
Organooxygen compound
Aldehyde
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

dimethoxybenzene (CHEBI:67380 )
hydroxybenzaldehyde (CHEBI:67380 )

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	3.68 g/L	ALOGPS
logP	1.33	ALOGPS
logP	1.07	ChemAxon
logS	-1.7	ALOGPS
pKa (Strongest Acidic)	7.24	ChemAxon
pKa (Strongest Basic)	-4.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	55.76 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	47.55 m³·mol⁻¹	ChemAxon
Polarizability	17.76 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	splash10-0ue9-0900000000-ef96b9e519092161a3cb	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 (TMS_1_1) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 35V, Positive	splash10-004i-9100000000-5b6ba3c42dcd3af29af0	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 25V, Positive	splash10-002b-9500000000-59dc9fbf56278b4fa3d7	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 45V, Positive	splash10-00or-9000000000-7fdf6c97fc44ba928757	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 15V, Positive	splash10-05gi-0900000000-44ca2aac27277cc862f5	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 25V, Positive	splash10-002b-9500000000-648b4cea88c99f600180	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 15V, Positive	splash10-05gi-0900000000-ec8dfff58a288a3a2202	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 35V, Positive	splash10-004i-9100000000-54826f5ed4bf4c650678	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 45V, Positive	splash10-00or-9000000000-03822b23e64682ed8879	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-0900000000-888409d99d78544d7bda	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001i-0900000000-9a08dd0b4c0aa032b821	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0hhi-3900000000-9de8232d167c5c3dc77e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-0900000000-9ff54d007d617002d730	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001i-0900000000-5756b0978ed9c9206dfc	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0671-5900000000-61166ea22e1f8c56bc12	Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-001i-5900000000-6cbbbdbec8f6bba463d5	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