Ethyl 5-methyl-3-oxohexanoate

HCID 96344

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Basic information

CAS: 34036-16-3
Standard SMILES: CCOC(=O)CC(=O)CC(C)C
InChIKey: FNVGQABNHXEIBU-UHFFFAOYSA-N
Molecular formula: C9H16O3
Average molar mass: 172.224 g/mol
Monoisotopic mass: 172.10994437

Names & identifiers

Preferred name: Ethyl 5-methyl-3-oxohexanoate
IUPAC: Ethyl 5-methyl-3-oxohexanoate
English name: 5-METHYL-3-OXO-HEXANOIC ACID ETHYL ESTER
Molecular formula: C9H16O3
Molecular weight: 172.22

Names & synonyms

ETHYL 5-METHYL-3-OXOHEXANOATEAi3-05829Einecs 251-802-45-Methyl-3-oxohexanoateEthyl-5-methyl-3-oxohexanoatEthyl 3-oxo-5-Methylhexanoate3-Oxo-5-methylhexanoic acid ethyl ester5-METHYL-3-OXO-HEXANOIC ACID ETHYL ESTER3-isopropyl-3-oxo-butyric acid ethyl esterHexanoic acid, 5-methyl-3-oxo-, ethyl ester

Database identifiers

CAS: 34036-16-3
PubChem CID: 96344
DTXSID: DTXSID00187643
UNII: 7PIJ0UO5N7
EC Number: 251-802-4
Nikkaji: J287.851H

Properties

Physicochemical properties

Boiling point: 99.5 °C · 99.5 °C(Press: 12.5 Torr)
Density: 0.967 · 0.967±0.06 g/cm3(Predicted)
refractive index: 1.426 · 1.426
storage temp.: 2 · 2-8°C
pka: 10.42 · 10.42±0.46(Predicted)
Appearance: Colorless to light yellow Liquid
FDA UNII: 7 PIJ0UO5N7 · 7PIJ0UO5N7
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P305+P351+P338-P330-P332+P313-P337+P313-P362-P403+P233-P405-P501

Safety & regulation

Safety data

Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H302-H315-H319-H335
Precautionary statements: P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P305+P351+P338-P330-P332+P313-P337+P313-P362-P403+P233-P405-P501

Chemistry & industry

Applications

Uses5-Methyl-3-oxo-hexanoic Acid Ethyl Ester is used in preparation of (dichloropyridinyl)(isopropyldimethypyrazolopyridinylmethyl)cyanoguanidine analogs as S1PR2 antagonists.