2-Methylallyl acetate (CED0015884)

Record Information

Version

1.0

Creation Date

2026-04-04 14:13:19 UTC

Update Date

2026-08-23 04:24:33 UTC

Accession Number

CHEM075299

Identification

Common Name

2-Methylallyl acetate

Class

Small Molecule

Description

2-Methylallyl acetate is an organic compound with the formula C6H10O2 and an average molecular weight of 114.14 g/mol. 2-Methylallyl acetate belongs to the carboxylic acid derivatives, a subclass of carboxylic acids and derivatives within the organic compounds. This substance is found in or released from three recorded sources: household cleaning and consumer products (specifically cigar cigarettes), electrical and electronic equipment such as amplifiers, and food, food processing and cookware via food contact materials. Recorded exposure routes for the compound include oral, inhalation, and touch.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₆H₁₀O₂

Average Molecular Mass

114.144 g/mol

Monoisotopic Mass

114.068 g/mol

CAS Registry Number

820-71-3

IUPAC Name

Not Available

Traditional Name

Not Available

SMILES

CC(=C)COC(C)=O

InChI Identifier

InChI=1S/C6H10O2/c1-5(2)4-8-6(3)7/h1,4H2,2-3H3

InChI Key

IVKYUXHYUAMPMT-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
2064.0	Log mg/kg	[1200:3700]	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
505	Amplifiers	Electrical & Electronic Equipment	Not Available
556	Cigar Cigarettes	Household cleaning & consumer products	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	Muscarinic acetylcholine receptor M1	P11229	Humans	Predicted (SEA)	524.548
Click to view 3D structure	Muscarinic acetylcholine receptor M3	P20309	Humans	Predicted (SEA)	448.956
Click to view 3D structure	1-deoxy-D-xylulose-5-phosphate synthase	B7UJP3	Escherichia coli O127:H6 (strain E2348/69 / EPEC)	Predicted (SEA)	1.08989
Click to view 3D structure	Muscarinic acetylcholine receptor M5	P08912	Humans	Predicted (SEA)	480.719
Click to view 3D structure	Muscarinic acetylcholine receptor M2	P08172	Humans	Predicted (SEA)	1148.67
Click to view 3D structure	Muscarinic acetylcholine receptor M4	P08173	Humans	Predicted (SEA)	904.53
Click to view 3D structure	Short transient receptor potential channel 4	Q9QUQ5	Mus musculus	Predicted (SEA)	1471.58
Click to view 3D structure	Peptidyl-glycine alpha-amidating monooxygenase	P19021	Humans	Predicted (SEA)	314.667
Click to view 3D structure	Muscarinic acetylcholine receptor M1	P08482	Rattus norvegicus	Predicted (SEA)	1454.53
Click to view 3D structure	Muscarinic acetylcholine receptor M2	P10980	Rattus norvegicus	Predicted (SEA)	1116.05
Click to view 3D structure	Muscarinic acetylcholine receptor M4	P08485	Rattus norvegicus	Predicted (SEA)	917.998
Click to view 3D structure	Muscarinic acetylcholine receptor M3	P08483	Rattus norvegicus	Predicted (SEA)	1295.72
Click to view 3D structure	Complement factor D	P32038	Rattus norvegicus	Predicted (SEA)	152.117
Click to view 3D structure	Fructose-bisphosphate aldolase class 2	P0AB71	Escherichia coli (strain K12)	Predicted (SEA)	8.25202
Click to view 3D structure	Carbonic anhydrase 2	P00918	Humans	Predicted (SEA)	6109.61
Click to view 3D structure	Carbonic anhydrase 12	O43570	Humans	Predicted (SEA)	5507.21
Click to view 3D structure	High affinity choline transporter 1	Q9GZV3	Humans	Predicted (SEA)	3704.14
Click to view 3D structure	Carbonic anhydrase 7	P43166	Humans	Predicted (SEA)	5046.73
Click to view 3D structure	Carbonic anhydrase 14	Q9ULX7	Humans	Predicted (SEA)	4240.91
Click to view 3D structure	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 4	Q9Y237	Humans	Predicted (SEA)	223.583
Click to view 3D structure	Carbonic anhydrase 1	P00915	Humans	Predicted (SEA)	5940.36
Click to view 3D structure	Carnitine palmitoyltransferase 1A	Q9MYX2	Sus scrofa	Predicted (SEA)	79.017
Click to view 3D structure	Carbonic anhydrase 9	Q16790	Humans	Predicted (SEA)	6107.66
Click to view 3D structure	Replicase polyprotein 1ab	P0DTD1	SARS-CoV-2	Predicted (SEA)	6007.24
Click to view 3D structure	Histidine biosynthesis bifunctional protein HisB	P06987	Escherichia coli O26:H11 str. CFSAN001629	Predicted (SEA)	44.1405