2,3-Dimethylbutyraldehyde (CED0042865)

Record Information

Version

1.0

Creation Date

2026-04-04 20:29:49 UTC

Update Date

2026-04-04 20:29:49 UTC

Accession Number

CHEM081349

Identification

Common Name

2,3-Dimethylbutyraldehyde

Class

Small Molecule

Description

2,3-Dimethylbutyraldehyde is an organic compound with the formula C6H12O and an average molecular weight of 100.16 g/mol. 2,3-Dimethylbutyraldehyde belongs to the organic oxides, a class of organic oxygen compounds within the organic compounds. This compound is found in or released from five recorded sources. These include food, food processing and cookware, specifically in the preparation of wort. It is also associated with household cleaning and consumer products, such as pipe accessories. Additionally, the substance is linked to electrical and electronic equipment, including thin magnetic films, emergency protective devices, and antennas.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₆H₁₂O

Average Molecular Mass

100.161 g/mol

Monoisotopic Mass

100.089 g/mol

CAS Registry Number

2109-98-0

IUPAC Name

Not Available

Traditional Name

Not Available

SMILES

CC(C)C(C)C=O

InChI Identifier

InChI=1/C6H12O/c1-5(2)6(3)4-7/h4-6H,1-3H3

InChI Key

AKUUEDVRXOZTBF-UHFFFAOYSA-N

Chemical Taxonomy

Classification

Not classified

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

Not Available

Spectra

Not Available

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
2907.0	Log mg/kg	[1600:5200]	Rat	LD50	oral	predicted	Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
506	Antennas	Electrical & Electronic Equipment	Not Available
520	Emergency Protective Devices	Electrical & Electronic Equipment	Not Available
538	Thin Magnetic Films	Electrical & Electronic Equipment	Not Available
550	Preparation Of Wort	Food, food processing & cookware	Not Available
562	Pipe Accessories	Household cleaning & consumer products	Not Available
578	Making Cigars	Industrial manufacturing & chemical processing	Not Available
579	Manufacture Of Iron Or Steel	Industrial manufacturing & chemical processing	Not Available
630	Toys	Recreation & sports surfaces	Not Available
631	Anthraquinone Dyes	Textiles, leather & furnishings	Not Available
633	Azo Dyes	Textiles, leather & furnishings	Not Available
638	Decorating Textiles	Textiles, leather & furnishings	Not Available
643	Headwear	Textiles, leather & furnishings	Not Available
652	Ropes	Textiles, leather & furnishings	Not Available
659	Transfer Printing	Textiles, leather & furnishings	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	Calpain-1 catalytic subunit	P00789	Gallus gallus	Predicted (SEA)	340.279
Click to view 3D structure	Calpain-1 catalytic subunit	P07384	Humans	Predicted (SEA)	1838.64
Click to view 3D structure	Procathepsin L	P07711	Humans	Predicted (SEA)	4920.23
Click to view 3D structure	Cathepsin B	P07858	Humans	Predicted (SEA)	4920.38
Click to view 3D structure	Calpain-1 catalytic subunit	P35750	Sus scrofa	Predicted (SEA)	805.973
Click to view 3D structure	Calpain-9	O14815	Humans	Predicted (SEA)	621.937
Click to view 3D structure	Replicase polyprotein 1ab	P0DTD1	SARS-CoV-2	Predicted (SEA)	6728.74
Click to view 3D structure	Calpain-2 catalytic subunit	P17655	Humans	Predicted (SEA)	2008.2
Click to view 3D structure	Sodium-dependent dopamine transporter	P23977	Rattus norvegicus	Predicted (SEA)	6565.57
Click to view 3D structure	Caspase-3	P42574	Humans	Predicted (SEA)	6924.84
Click to view 3D structure	Sodium-dependent serotonin transporter	P31652	Rattus norvegicus	Predicted (SEA)	7286.45
Click to view 3D structure	Proline racemase	Q9L4Q3	Clostridium sticklandii	Predicted (SEA)	20.5522
Click to view 3D structure	L-lactate dehydrogenase B chain	P16125	Mus musculus	Predicted (SEA)	65.2376
Click to view 3D structure	All-trans-retinol dehydrogenase [NAD(+)] ADH7	P40394	Humans	Predicted (SEA)	82.6759
Click to view 3D structure	All-trans-retinol dehydrogenase [NAD(+)] ADH1B	P00325	Humans	Predicted (SEA)	9.34191
Click to view 3D structure	Phosphoheptose isomerase	Q93UJ2	Burkholderia pseudomallei (strain K96243)	Predicted (SEA)	9.809
Click to view 3D structure	Caspase-8	Q14790	Humans	Predicted (SEA)	4961.8
Click to view 3D structure	5-hydroxytryptamine receptor 2A	P28223	Humans	Predicted (SEA)	7747.4
Click to view 3D structure	Caspase-7	P55210	Humans	Predicted (SEA)	5038.64
Click to view 3D structure	Interstitial collagenase	P03956	Humans	Predicted (SEA)	7525.61
Click to view 3D structure	5-hydroxytryptamine receptor 2C	P28335	Humans	Predicted (SEA)	7742.18
Click to view 3D structure	Carbonic anhydrase 1	P00915	Humans	Predicted (SEA)	7573.33
Click to view 3D structure	Protein deacetylase HDAC6	Q9UBN7	Humans	Predicted (SEA)	7741.87
Click to view 3D structure	Alcohol dehydrogenase 1A	P07327	Humans	Predicted (SEA)	70.0643
Click to view 3D structure	Alcohol dehydrogenase 1C	P00326	Humans	Predicted (SEA)	23.1991