Methyl isobutyrate

HCID 11039
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Basic information

CAS
26161-42-2
Standard SMILES
COC(=O)C(C)C
InChIKey
BHIWKHZACMWKOJ-UHFFFAOYSA-N
Molecular formula
C5H10O2
Average molar mass
102.13 g/mol
Monoisotopic mass
102.06807956

Overview

Methyl isobutyrate is the fatty acid methyl ester of isobutyric acid. It has a role as a metabolite. It is functionally related to an isobutyric acid.

Names & identifiers

Preferred name
Methyl isobutyrate
IUPAC
methyl 2-methylpropanoate
English name
POLY(L-LACTIDE)
Molecular formula
C5H10O2
Molecular weight
102.1317

Names & synonyms

METHYL ISOBUTYRATE547-63-7Methyl 2-methylpropanoateMethyl 2-methylpropionatePropanoic acid, 2-methyl-, methyl esterIsobutyric acid, methyl esterFEMA No. 2694EM286QL922NSC-126780DTXSID5060275CHEBI:73689RefChem:157905
Show more names
PURASORB(R) PLResomer L 209SLACTEL BP-0600PURASORB(R) PL8PURASORB(R) PL6PURASORB(R) PL4PURASORB(R) PL2PURASORB(R) PL10Poly(L-lactided)L-LACTIDE POLYMER
DTXCID9041782208-929-5Methyl isobutanoate106989-11-1ISOBUTYRIC ACID METHYL ESTER26161-42-2Methylester kyseliny isomaselneNSC 126780

Database identifiers

CAS
26161-42-2、547-63-7
PubChem CID
11039
DTXSID
DTXSID5060275
ChEBI
CHEBI:73689
UNII
EM286QL922
EC Number
208-929-5、880-251-8
Nikkaji
J24.699I

Properties

Computed structural properties

XLogP
1.2
Topological polar surface area
26.3 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
2
Rotatable bonds
2
Heavy atoms
7

Experimental & physicochemical properties

SpringerMaterials PropertiesBoiling point
FragrancesFragrance Ingredient (Methyl isobutyrate) -> IFRA transparency List
Food AdditivesFLAVOR ENHANCER, FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.884-0.888
Flavoring AgentsEU Flavoring substances
Solubility1 ml in 1 ml 95% alcohol (in ethanol)

Physicochemical properties

Melting point
220 ℃ · 220℃
Density
1.29 g/cm3 · 1.290 g/cm3
storage temp.
-20 °C · -20°C
form
pellets
color
faint beige to beige
Major Application
cell analysis

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H225 (> 99.9%): Highly Flammable liquid and vapor [Danger Flammable liquids]

P210, P233, P240, P241, P242, P243, P280, P303+P361+P353, P370+P378, P403+P235, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 1750 reports by companies from 4 notifications to the ECHA C&L Inventory.

Hazard information

Regulatory Information · 3 items

Chemical: Propanoic acid, 2-methyl-, methyl ester

Status: Active Update: 06-04-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/25782

Methyl isobutyrate: Does not have an individual approval but may be used under an appropriate group standard

Other Safety InformationIMAP assessments - Propanoic acid, 2-methyl-, methyl ester: Human health tier I assessment
Hazard Classes and CategoriesFlam. Liq. 2 (> 99.9%)

Safety data

PPE
Eyeshields, Gloves, type N95 (US)
wgk
3
safety_code
22-24/25
Storage Class
11 - Combustible Solids

Chemistry & industry

Pharmacology

Cellular LocationsCytoplasm

Uses & manufacturing

Use Classification · 3 items

Fragrance Ingredients

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

Flavoring Agents -> JECFA Flavorings Index

General Manufacturing InformationPropanoic acid, 2-methyl-, methyl ester: ACTIVE

Applications

UsesMedical device

Suppliers18 total

陕西缔都医药有限责任公司029-81124775 17791530730 · [email protected]
阿诺西（上海）生物技术有限公司400-1107768 15058188853 · [email protected]
普善实业（陕西）有限公司029-81310890 18165209495 · [email protected]
Shanghai Enviko Biotechnologyg Co.,Ltd+86-13918629532 +86-13918629532 · [email protected]
Aladdin Scientific[email protected]

Additional notes

DefinitionChEBI: Methyl isobutyrate is the fatty acid methyl ester of isobutyric acid. It has a role as a metabolite. It is functionally related to an isobutyric acid.

Related reactions

114 records
New reaction record

Compound notes

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