Benzaldehyde, 3,4-dimethyl- (CED0190112)

Record Information

Version

1.0

Creation Date

2016-05-19 04:05:15 UTC

Update Date

2026-08-25 07:50:45 UTC

Accession Number

CHEM012970

Identification

Common Name

Benzaldehyde, 3,4-dimethyl-

Class

Small Molecule

Description

Benzaldehyde, 3,4-dimethyl- is an organic compound with the formula C9H10O and an average molecular weight of 134.18 g/mol. Benzaldehyde, 3,4-dimethyl- belongs to the benzoyl derivatives, a subclass of benzene and substituted derivatives within the organic compounds. This compound is found in or released from four recorded sources related to food, food processing, and cookware, specifically including fermentation processes for beer, the preparation of vinegar, and the preparation of wine or sparkling wine, as well as food contact materials. Recorded exposure routes for the substance include inhalation, oral, and touch.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
DMB-Aldehyde	MeSH

Chemical Formula

C₉H₁₀O

Average Molecular Mass

134.178 g/mol

Monoisotopic Mass

134.073 g/mol

CAS Registry Number

5973-71-7

IUPAC Name

3,4-dimethylbenzaldehyde

Traditional Name

3,4-dimethylbenzaldehyde

SMILES

CC1=CC=C(C=O)C=C1C

InChI Identifier

InChI=1S/C9H10O/c1-7-3-4-9(6-10)5-8(7)2/h3-6H,1-2H3

InChI Key

POQJHLBMLVTHAU-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

O-xylene
Xylene
Benzoyl
Benzaldehyde
Aryl-aldehyde
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

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Organoleptic Effects

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	0.48 g/L	ALOGPS
logP	2.41	ALOGPS
logP	2.71	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Basic)	-7.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	17.07 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	42.72 m³·mol⁻¹	ChemAxon
Polarizability	15.16 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-000i-0900000000-34d76d271d54b1c2ae0b	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-000i-1900000000-91d8f51b25efd53f7a62	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0kdi-9300000000-df95da7e3c753399aa84	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-001i-0900000000-a103dcc42da1741e28b1	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-001i-0900000000-0666c4d88ad695157947	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0fal-9800000000-fbdae3228ae4b0000d94	Not Available	View Spectrum

Toxicity Profile

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Toxicity Values

Toxicity Value	Unit	Value Range	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Reference
2580.0	Log mg/kg	[1500:4600]	Rat	LD50	oral	predicted	Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
494	Food contact materials	Food, food processing & cookware	Not Available
544	Fermentation Processes For Beer	Food, food processing & cookware	Not Available
548	Preparation Of Vinegar	Food, food processing & cookware	Not Available
549	Preparation Of Wine Or Sparkling Wine	Food, food processing & cookware	Not Available
604	Pest Attractants	Agriculture & land management	Not Available
605	Pest Repellants	Agriculture & land management	Not Available

Pathways

0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets

Structure	Protein	UniProt ID	Organism	Relationship	Details
Click to view 3D structure	Cytochrome P450 2A6	P11509	Humans	Predicted (SEA)	20.3186
Click to view 3D structure	NADPH--cytochrome P450 reductase	P16435	Humans	Predicted (SEA)	0.544945
Click to view 3D structure	Polyunsaturated fatty acid 5-lipoxygenase	P09917	Humans	Predicted (SEA)	597.882
Click to view 3D structure	Transthyretin	P02766	Humans	Predicted (SEA)	141.919
Click to view 3D structure	Streptokinase A	P10520	Streptococcus pyogenes serotype M1	Predicted (SEA)	1514.87
Click to view 3D structure	L-lactate dehydrogenase B chain	P16125	Mus musculus	Predicted (SEA)	1.86838
Click to view 3D structure	ATP-dependent molecular chaperone HSP82	C4YTQ8	Candida albicans (strain WO-1) (Yeast)	Predicted (SEA)	889.116
Click to view 3D structure	NS3	A3EZJ3	Hepatitis C virus	Predicted (SEA)	230.356
Click to view 3D structure	Transient receptor potential cation channel subfamily A member 1	Q6RI86	Rattus norvegicus	Predicted (SEA)	171.19
Click to view 3D structure	Proline racemase	Q9L4Q3	Clostridium sticklandii	Predicted (SEA)	2.10193
Click to view 3D structure	Prostaglandin G/H synthase 1	P23219	Humans	Predicted (SEA)	944.389
Click to view 3D structure	Carbonic anhydrase 9	Q16790	Humans	Predicted (SEA)	1950.82
Click to view 3D structure	Carbonic anhydrase 12	O43570	Humans	Predicted (SEA)	1783.53
Click to view 3D structure	Cytochrome P450 2A5	P20852	Mus musculus	Predicted (SEA)	25.0674
Click to view 3D structure	Prostaglandin G/H synthase 2	P35354	Humans	Predicted (SEA)	1512.38
Click to view 3D structure	Aryl hydrocarbon receptor	O02747	Oryctolagus cuniculus	Predicted (SEA)	46.476
Click to view 3D structure	Induced myeloid leukemia cell differentiation protein Mcl-1	Q07820	Humans	Predicted (SEA)	1734.87
Click to view 3D structure	Transient receptor potential cation channel subfamily V member 1	Q8NER1	Humans	Predicted (SEA)	1098.92
Click to view 3D structure	Cytochrome P450 1A2	P05177	Humans	Predicted (SEA)	5017.69
Click to view 3D structure	Cytochrome P450 1B1	Q16678	Humans	Predicted (SEA)	487.881
Click to view 3D structure	Estrogen receptor	P03372	Humans	Predicted (SEA)	999.35
Click to view 3D structure	Serine/threonine-protein kinase pim-1	P11309	Humans	Predicted (SEA)	4848.76
Click to view 3D structure	Ribosyldihydronicotinamide dehydrogenase [quinone]	P16083	Humans	Predicted (SEA)	894.02
Click to view 3D structure	Epidermal growth factor receptor	P00533	Humans	Predicted (SEA)	5423.91
Click to view 3D structure	Cytochrome P450 1A1	P04798	Humans	Predicted (SEA)	419.218