methyl 4-methyl-3-oxopentanoate

• ChemBase ID: 69694
• Molecular Formular: C7H12O3
• Molecular Mass: 144.16838
• Monoisotopic Mass: 144.07864424
• SMILES: C(=O)(CC(=O)C(C)C)OC
• Canonical SMILES: COC(=O)CC(=O)C(C)C
• InChI: InChI=1S/C7H12O3/c1-5(2)6(8)4-7(9)10-3/h5H,4H2,1-3H3
• InChIKey: HNNFDXWDCFCVDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-methyl-3-oxopentanoate
• IUPAC Traditional name: methyl 4-methyl-3-oxopentanoate
• Synonyms: Isobutyrylacetic acid methyl ester; Methyl 4-methyl-3-oxovalerate; Methyl isobutyrylacetate; Methyl 4-methyl-3-oxopentanoate; IBEM; Methyl isobutyrylacetate; Methyl 4-methyl-3-oxovalerate; 异丁酰乙酸甲酯; 异丁酰乙酸甲酯; 4-甲基-3-氧代戊酸甲酯

Database IDs

• CAS Number: 42558-54-3
• EC Number: 418-900-0
• MDL Number: MFCD00040499
• Beilstein Number: 1857823
• PubChem SID: 24846849; 162035420
• PubChem CID: 2759969

CALCULATED PROPERTIES

• Acid pKa: 10.211283
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.387916
• LogD (pH = 7.4): 1.3872551
• Log P: 1.3879244
• Molar Refractivity: 36.5094 cm^3
• Polarizability: 14.501429 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -75°C
• Boiling Point: 192°C; 55-57 °C/15 hPa(lit.)
• Flash Point: 174.2 °F; 79 °C; 79°C(174°F)
• Density: 1.010; 1.013 g/mL at 20 °C(lit.)
• Refractive Index: 1.4265

Safety Information

• Storage Warning: IRRITANT
• German water hazard class: 1
• TSCA Listed: false; 否
• GHS Hazard statements: H227
• GHS Precautionary statements: P210-P280-P370+P378A-P403+P235-P501A
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: ≥98.0% (GC); 95+%; 97%; 98%
• Grade: produced by Wacker
• Linear Formula: (CH3)2CHCOCH2COOCH3

DETAILS

Sigma Aldrich - 10900

Other Notes
prices for bulk quantities on request