CAS 20201-24-5 Ethyl 3-methyl-2-oxobutyrate (HCID 88406)

Names & identifiers

Preferred name: Ethyl 3-methyl-2-oxobutyrate
IUPAC: ethyl 3-methyl-2-oxobutanoate
English name: Ethyl 3-methyl-2-oxobutyrate
Molecular formula: C7H12O3
Molecular weight: 144.17

Names & synonyms

20201-24-5Ethyl 3-methyl-2-oxobutyrateEthyl 3-methyl-2-oxobutanoateEINECS 243-587-0DTXSID20174050RefChem:595018DTXCID7096541243-587-0Butanoic acid, 3-methyl-2-oxo-, ethyl esterEthyl dimethylpyruvateEthyl 2-methyl-2-oxobutyrateMFCD00009122

Show more names

RMA-110Ethyl 2-oxo-3-methylbutyrateethyle3-methyl-2-oxobutyrateEthyl 2-oxo-3-methylbutanoateEthyl 3-methyl-2-oxobutyrate,95%2-Oxyisovaleric acid ethyl ester

ethyl 3-methyl-2-oxo-butanoateSCHEMBL166879ethyl-3-methyl-2-oxobutanoateEthyl 3-methyl-2-oxobutyrate, 97%3-Methyl-2-oxo-butyric acid ethyl esterSY027369EN300-20843Ketovaline ethyl ester

Database identifiers

CAS: 20201-24-5
PubChem CID: 88406
DTXSID: DTXSID20174050
ChEMBL: CHEMBL172106
UNII: PLD5SDR4SK
EC Number: 243-587-0
Nikkaji: J280.477H

Properties

Computed structural properties

XLogP: 1.4
Topological polar surface area: 43.4 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 4
Heavy atoms: 10
Formal charge: 0
Complexity: 138

Physicochemical properties

Boiling point: 62 °C/11 · 62 °C/11 mmHg (lit.)
Density: 0.989 g/mL · 0.989 g/mL at 25 °C (lit.)
refractive index: 20 · n20/D 1.410(lit.)
Flash point: 110 °F · 110 °F
storage temp.: 2 · 2-8°C
form: Liquid
color: Clear light yellow
Water Solubility: Slightly soluble in water.
BRN: 1756668 · 1756668
InChI: InChI=1S/C7H12O3/c1-4-10-7(9)6(8)5(2)3/h5H,4H2,1-3H3
InChIKey: CKTYYUQUWFEUCO-UHFFFAOYSA-N
SMILES: C(OCC)(=O)C(=O)C(C)C
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 2 · GHS02
Signal word: Warning
Hazard statements: 226 · H226
Precautionary statements: 210 · P210-P233-P240-P241-P242-P243
PPE: Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
Risk Statements: 10 · 10
Safety Statements: 16 · 16
RIDADR: 3272 · UN 3272 3/PG 3
WGK Germany: 3 · 3
HazardClass: 3.2 · 3.2
PackingGroup: III
HS Code: 29183000 · 29183000
Storage Class: 3 · 3 - Flammable liquids
Hazard Classifications: 3 · Flam. Liq. 3

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H226 (100%): Flammable liquid and vapor [Warning 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 42 reports by companies from 3 notifications to the ECHA C&L Inventory.

Hazard information

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

Safety data

PPE: Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
wgk: 3
ridadr: UN 3272 3/PG 3
hs_code: 29183000
risk_code: 10
Signal word: Warning
Symbol(GHS): GHS02
safety_code: 16
hazard_class: 3.2
Storage Class: 3 - Flammable liquids
packing_group: III
Hazard statements: H226
Hazard Classifications: Flam. Liq. 3
Precautionary statements: P210-P233-P240-P241-P242-P243

Chemistry & industry

Applications · 3 items

UsesEthyl dimethylpyruvate is used as an allyl halide reactant in the presence of indium to release hydroxy unsaturated carbonyl compounds. It was also used in the synthesis of (2SR,4SR)-5(S)-(N-Boc)-amino-6-cyclohexyl-4-hydoxy-2-isopropyl hexanoic acid.

UsesEthyl 3-methyl-2-oxobutyrate was used in the synthesis of (2SR,4SR)-5(S)-(N-Boc)-amino-6-cyclohexyl-4-hydoxy-2-isopropyl hexanoic acid.

General DescriptionEthyl 3-methyl-2-oxobutyrate reacts with a variety of allyl halides in the presence of indium to afford hydroxy unsaturated carbonyl compounds. Conformational behaviour of ethyl 3-methyl-2-oxobutyrate was investigated using solution FTIR in combination with ab initio calculations.