Methyl 2-methyl-3-oxopentanoate

HCID 545860

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Basic information

CAS: 17422-12-7
Standard SMILES: CCC(=O)C(C)C(=O)OC
InChIKey: AVNZOGNVFGETNQ-UHFFFAOYSA-N
Molecular formula: C7H12O3
Average molar mass: 144.17 g/mol
Monoisotopic mass: 144.07864424

Names & identifiers

Preferred name: Methyl 2-methyl-3-oxopentanoate
IUPAC: methyl 2-methyl-3-oxopentanoate
English name: methyl 2-methyl-3-oxopentanoate
Molecular formula: C7H12O3
Molecular weight: 144.17

Names & synonyms

Methyl 2-methyl-3-oxopentanoate17422-12-7DTXSID30338005RefChem:354388DTXCID20289092828-680-12-methyl-3-oxopentanoic acid methyl esterPentanoic acid, 2-methyl-3-oxo-, methyl esterMFCD001847032-methyl-3-oxo-pentanoic acid methyl esterMethyl 2,4-Dimethyl-3-oxobutyrate; Methyl 2-Methyl-3-oxopentanoate; Methyl 2-Methyl-3-oxovalerate; Methyl 2-Propionylpropionate; Methyl 3-Oxo-2-methylpentanoate2-Methyl-3-oxo-pentanoicacid methyl ester

Show more names

methyl 2-methyl-3-oxopentanoate (2-METHYL-3-OXO-PENTANOIC ACID METHYL ESTER)

SCHEMBL114574Methyl2-methyl-3-oxopentanoatemethyl 2-methy-3-oxopentanoateMethyl 2-methyl-3-oxopentanoate #SAA42212AKOS010952273BS-21739DB-064949

Database identifiers

CAS: 17422-12-7
PubChem CID: 545860
DTXSID: DTXSID30338005
EC Number: 828-680-1
Nikkaji: J681.911G

Properties

Computed structural properties

XLogP: 1
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: 140

Physicochemical properties

Boiling point: 80 °C · 80 °C(Press: 12 Torr)
Density: 0.993 · 0.993±0.06 g/cm3(Predicted)
storage temp.: Refrigerator
solubility: Chloroform (Slightly), Methanol (Slightly)
form: Oil
pka: 11.85 · 11.85±0.46(Predicted)
color: Clear Colorless
InChIKey: AVNZOGNVFGETNQ-UHFFFAOYSA-N
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 319 · H319-H315-H335-H302-H227
Precautionary statements: 210 · P210-P280-P370+P378-P403+P235-P501-P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362-P264-P270-P301+P312-P330-P501
HS Code: 2918300090 · 2918300090

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H227 (100%): Combustible liquid [Warning Flammable liquids]

P210, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P370+P378, P403, P403+P233, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Hazard information

Hazard Classes and CategoriesFlam. Liq. 4 (100%)

Safety data

hs_code: 2918300090
Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H319-H315-H335-H302-H227
Precautionary statements: P210-P280-P370+P378-P403+P235-P501-P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362-P264-P270-P301+P312-P330-P501