methyl 3-oxopentanoate

• ChemBase ID: 13804
• Molecular Formular: C6H10O3
• Molecular Mass: 130.1418
• Monoisotopic Mass: 130.06299418
• SMILES: CCC(=O)CC(=O)OC
• Canonical SMILES: CCC(=O)CC(=O)OC
• InChI: InChI=1S/C6H10O3/c1-3-5(7)4-6(8)9-2/h3-4H2,1-2H3
• InChIKey: XJMIXEAZMCTAGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-oxopentanoate
• IUPAC Traditional name: methyl 3-oxopentanoate
• Synonyms: PEM; Methyl 3-oxopentanoate; Methyl 3-oxovalerate; Methyl propionylacetate; Methyl 3-oxovalerate; Methyl propionylacetate; Methyl 3-oxopentanoate; 3-Oxopentanoic acid methyl ester; Methyl propionylacetate; 丙炔乙酸甲酯; 丙酰乙酸甲酯; 3-氧代戊酸甲酯; 丙酰乙酸甲酯

Database IDs

• CAS Number: 30414-53-0
• EC Number: 250-184-3
• MDL Number: MFCD00011705
• Beilstein Number: 1753684
• PubChem SID: 24886906; 24846861; 160977111; 24855490
• PubChem CID: 121699

CALCULATED PROPERTIES

• Acid pKa: 10.219132
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.0782632
• LogD (pH = 7.4): 1.0776138
• Log P: 0.84493816
• Molar Refractivity: 31.9349 cm^3
• Polarizability: 12.67607 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -35°C
• Boiling Point: 73-74 °C/5 mmHg(lit.); 73-74°C/5mm; 73-74°C/5mm
• Flash Point: 159.8 °F; 71 °C; 71°C; 71°C(159°F)
• Density: 1.037; 1.037 g/mL at 25 °C(lit.)
• Refractive Index: 1.4220; n20/D 1.422(lit.); n20/D 1.423

Safety Information

• Storage Warning: IRRITANT; Irritant/Keep Cold
• German water hazard class: 3
• TSCA Listed: false; 否
• GHS Hazard statements: H227
• GHS Precautionary statements: P210-P280-P370+P378A-P403+P235-P501A
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥96.0% (GC); ≥98.5% (GC); 97%; 98%; 99%
• Grade: produced by Wacker; purum
• Linear Formula: CH3CH2COCH2CO2CH3

DETAILS

Sigma Aldrich - 10910

Other Notes
prices for bulk quantities on request
Packaging
250 g in glass bottle

Sigma Aldrich - 255874

Packaging
500 g in glass bottle