2-Ketobutyric acid methyl ester (HCID 545127)

Names & identifiers

Preferred name: 2-Ketobutyric acid methyl ester
IUPAC: methyl 2-oxobutanoate
English name: Methyl 2-ketobutyrate, 96
Molecular formula: C5H8O3
Molecular weight: 116.12

Names & synonyms

2-ketobutyric acid methyl esterRefChem:473942635-794-3Methyl 2-oxobutanoate3952-66-72-oxoButanoic acid methyl esterMETHYL 2-KETOBUTYRATEMethyl 2-oxobutyrate2-Oxobutyric acid methyl esterMFCD03093092Butanoic acid, 2-oxo-, methyl esterButyric acid, 2-oxo-, methyl ester

Show more names

Methyl2-OxobutyrateMethyl-2-oxobutanoateMethyl2-Oxobutyrate>Methyl 2-oxobutanoate 95%Methyl 2-ketobutyrate, 962-oxybutyric acidmethyl esterKetobutyric acid methyl eater(2-Oxobutyric acid methyl eater)

methyl 2-oxo-butyrateSCHEMBL1205722-oxo-butyric acid methyl esterEN300-109087Methyl2-OxobutanoateMethyl 2-ketobutyrate; Methyl 2-oxobutanoate; Methyl 2-oxobutyrate; Methyl alpha-Oxobutyrate; 2-Oxobutyric Acid Methyl Ester; 2-Oxobutanoic Acid Methyl Estermethyl oxo-butanoateMethyl-2-ketobutyrate

Database identifiers

CAS: 3952-66-7
PubChem CID: 545127
DTXSID: DTXSID50337853
EC Number: 474-670-1、635-794-3
Nikkaji: J127.885A

Properties

Computed structural properties

XLogP: 0.5
Topological polar surface area: 43.4 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 3
Heavy atoms: 8
Formal charge: 0
Complexity: 106

Physicochemical properties

Melting point: -47 °C · -47 °C
Boiling point: 72 · 72-74℃ (27 Torr)
Density: 1.039 · 1.039±0.06 g/cm3 (20 ºC 760 Torr)
refractive index: 1.4099 · 1.4099 (589.3 nm 30℃)
Flash point: 50 °C · 50°C
storage temp.: Sealed in dry,Room Temperature
solubility: Chloroform, Ethyl Acetate, Methanol
form: Oil
color: Clear Colourless
BRN: 1749847 · 1749847
InChI: 1S/C5H8O3/c1-3-4(6)5(7)8-2/h3H2,1-2H3
InChIKey: XPIWVCAMONZQCP-UHFFFAOYSA-N
SMILES: CCC(=O)C(=O)OC
LogP: 0.048 · 0.048 (est)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 6 · GHS06,GHS08
Signal word: Danger
Hazard statements: 301 · H301-H334-H412
Precautionary statements: 273 · P273-P301+P310+P330
PPE: Eyeshields, Gloves, type ABEK (EN14387) respirator filter
Hazard Codes: Xi
Risk Statements: 10 · 10-36-43
Safety Statements: 26 · 26-36/37
RIDADR: 1993 C · UN 1993C 3 / PGIII
WGK Germany: 3 · 3
HazardClass: 3 · 3
PackingGroup: III
HS Code: 2918300090 · 2918300090
Storage Class: 3 · 3 - Flammable liquids
Hazard Classifications: 1 Flam · Eye Dam. 1Flam. Liq. 3Skin Irrit. 2

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]

P210, P233, P240, P241, P242, P243, P260, P264+P265, P271, P280, P284, P303+P361+P353, P304+P340, P305+P351+P338, P337+P317, P342+P316, P370+P378, P403, P403+P235, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 43 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory InformationStatus: Active Update: 02-03-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/8870

Hazard Classes and CategoriesFlam. Liq. 3 (100%)

Safety data

PPE: Eyeshields, Gloves, type ABEK (EN14387) respirator filter
wgk: 3
ridadr: UN 1993C 3 / PGIII
hs_code: 2918300090
risk_code: 10-36-43
Signal word: Danger
Symbol(GHS): GHS06,GHS08
hazard_code: Xi
safety_code: 26-36/37
hazard_class: 3
Storage Class: 3 - Flammable liquids
packing_group: III
Hazard statements: H301-H334-H412
Hazard Classifications: Eye Dam. 1Flam. Liq. 3Skin Irrit. 2
Precautionary statements: P273-P301+P310+P330

Chemistry & industry

Applications · 2 items

Uses2-Oxobutanoic Acid Methyl Ester was found as a volatile constituent of curuba fruit and was screened for potential biological activity.

UsesMethyl 2-oxobutanoate can be used as a starting material:To synthesize indole derivatives via Fischer indolization of arylhydrazines using propylphosphonic anhydride.In the synthesis of ()-picrotoxinin, a natural product and neurotoxic sesquiterpenoid.To prepare the core structure of phalarine, a natural product found in perennial grass.