ChemFOnt: Showing chemical card for 2,4,5-Trimethoxybenzaldehyde (CFc000010882)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 18:58:28 UTC

Chemfont ID

CFc000010882

Molecule Identification

Common Name

2,4,5-Trimethoxybenzaldehyde

Definition

2,4,5-Trimethoxybenzaldehyde, also known as TMBZ or asaraldehyde, belongs to the class of organic compounds known as benzoyl derivatives. These are organic compounds containing an acyl moiety of benzoic acid with the formula (C6H5CO-). 2,4,5-Trimethoxybenzaldehyde has been detected, but not quantified, in several different foods, such as carrots, herbs and spices, root vegetables, and wild carrots. This could make 2,4,5-trimethoxybenzaldehyde a potential biomarker for the consumption of these foods.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
TMBZ	MeSH
2,4,5-Trimethoxy benzaldehyde	HMDB
2,4,5-Trimethoxy-benzaldehyd	HMDB
2,4,5-Trimethoxy-benzaldehyde	HMDB
2,4,5-Trimethoxybenzaldehyde, 9ci, 8ci	HMDB
2,4,5-Trimethoxybenzaldheyde	HMDB
3,4, 6-Trimethoxybenzaldehyde	HMDB
3,4,6-Trimethoxybenzaldehyde	HMDB
Asaraldehyde	HMDB
Asaronaldehyde	HMDB
Asarylaldehyde	HMDB
Azarylaldehyde	HMDB
Gazarin	HMDB

Chemical Formula

C₁₀H₁₂O₄

Average Molecular Weight

196.1999

Monoisotopic Molecular Weight

196.073558872

IUPAC Name

2,4,5-trimethoxybenzaldehyde

Traditional Name

2,4,5-trimethoxybenzaldehyde

CAS Registry Number

4460-86-0

SMILES

COC1=CC(OC)=C(OC)C=C1C=O

InChI Identifier

InChI=1S/C10H12O4/c1-12-8-5-10(14-3)9(13-2)4-7(8)6-11/h4-6H,1-3H3

InChI Key

IAJBQAYHSQIQRE-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzoyl derivatives. These are organic compounds containing an acyl moiety of benzoic acid with the formula (C6H5CO-).

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoyl derivatives

Direct Parent

Benzoyl derivatives

Alternative Parents

Substituents

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

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0029648)
Cytoplasm (HMDB: HMDB0029648)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0029648)

Source

Endogenous

Endogenous (HMDB: HMDB0029648)

Plant

Plant (HMDB: HMDB0029648)

Exogenous

Food

Food (HMDB: HMDB0029648)

Vegetable

Root vegetable

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Exogenous (HMDB: HMDB0029648)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	1.11 g/L	ALOGPS
logP	1.46	ALOGPS
logP	1.21	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Basic)	-4.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	44.76 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	52.03 m³·mol⁻¹	ChemAxon
Polarizability	19.78 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0029648

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB000819

KNApSAcK ID

C00036456

Chemspider ID

19331

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

20525

PDB ID

Not Available

ChEBI ID

745413

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2,4,5-Trimethoxybenzaldehyde (CFc000010882)

MOL for CFc000010882 (2,4,5-Trimethoxybenzaldehyde)

3D MOL for CFc000010882 (2,4,5-Trimethoxybenzaldehyde)

3D SDF for CFc000010882 (2,4,5-Trimethoxybenzaldehyde)

3D-SDF for CFc000010882 (2,4,5-Trimethoxybenzaldehyde)

PDB for CFc000010882 (2,4,5-Trimethoxybenzaldehyde)

3D PDB for CFc000010882 (2,4,5-Trimethoxybenzaldehyde)

SMILES for CFc000010882 (2,4,5-Trimethoxybenzaldehyde)

INCHI for CFc000010882 (2,4,5-Trimethoxybenzaldehyde)

Structure for CFc000010882 (2,4,5-Trimethoxybenzaldehyde)

3D Structure for CFc000010882 (2,4,5-Trimethoxybenzaldehyde)