ContaminantDB: 2,4,5-Trimethoxybenzaldehyde

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

Record Information

Version

1.0

Creation Date

2016-05-22 03:35:41 UTC

Update Date

2016-11-09 01:15:25 UTC

Accession Number

CHEM016518

Identification

Common Name

2,4,5-Trimethoxybenzaldehyde

Class

Small Molecule

Description

2,4,5-Trimethoxybenzaldehyde is found in carrot. 2,4,5-Trimethoxybenzaldehyde is a constituent of bitter principle of carrot seeds (Daucus carota) and sweetflag (Acorus calamus)

Contaminant Sources

FooDB Chemicals
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

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

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 Mass

196.200 g/mol

Monoisotopic Mass

196.074 g/mol

CAS Registry Number

4460-86-0

IUPAC Name

2,4,5-trimethoxybenzaldehyde

Traditional Name

2,4,5-trimethoxybenzaldehyde

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

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	1.11 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	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	splash10-0gc0-2900000000-35233ece3a62ad8a35d2	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	splash10-00kr-0900000000-d9d3fcc4abd8923984cc	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-qTof , Positive	splash10-00dr-1900000000-07ddc3ea392f7b2e02dd	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Linear Ion Trap , positive	splash10-0v4i-0890000000-3de28a9b3adce65468e2	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - , positive	splash10-00dr-1900000000-07ddc3ea392f7b2e02dd	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 40V, Positive	splash10-00di-0900000000-ce5c946a2462816dd664	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 15V, Positive	splash10-00kb-0900000000-5962b70336db75978f97	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 20V, Positive	splash10-000i-0900000000-668562cd98ced84d6e4f	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-00kb-0900000000-d0986132cdcbfb538340	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-014j-0900000000-795e38bb9393439ac060	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 45V, Positive	splash10-0fri-0900000000-ed68bccb045f71bf1c6b	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 75V, Positive	splash10-0079-1900000000-1a464f4bb537ca9f0ee0	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 60V, Positive	splash10-000i-0900000000-d3a9cdd3b87f42a72701	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 60V, Negative	splash10-014i-0900000000-a42d8fcb58c07b171fc7	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 75V, Negative	splash10-014i-0900000000-57c5023c73fcae020fa1	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 45V, Negative	splash10-014i-0900000000-c078b44e474abe35e8bd	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 90V, Positive	splash10-022i-4900000000-b492f1f12eef42776a97	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 15V, Negative	splash10-03di-0900000000-59950d21635fac255049	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Negative	splash10-0002-0900000000-d0cf99236d2033e2c995	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 90V, Negative	splash10-014i-2900000000-5ea7ee450ca95d0711eb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-0900000000-feb0d1ef26e29da05c1f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-0900000000-200a79385d3c50f3bff5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-1010-1900000000-1c32fe7293f3e653cc05	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0900000000-9745902f80ca746e5fdf	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-0900000000-a3c6e5ed373dd3ea0763	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-052b-7900000000-df74e3367cbf56205613	Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-0002-4900000000-662e5b21287ffac89246	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

HMDB0029648

FooDB ID

FDB000819

Phenol Explorer ID

Not Available

KNApSAcK ID

C00036456

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

19331

ChEBI ID

745413

PubChem Compound ID

20525

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

1. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.

2,4,5-Trimethoxybenzaldehyde (CHEM016518)

Structure for CHEM016518: 2,4,5-Trimethoxybenzaldehyde