methyl 3-oxohexanoate

• ChemBase ID: 156605
• Molecular Formular: C7H12O3
• Molecular Mass: 144.16838
• Monoisotopic Mass: 144.07864424
• SMILES: CCCC(=O)CC(=O)OC
• Canonical SMILES: CCCC(=O)CC(=O)OC
• InChI: InChI=1S/C7H12O3/c1-3-4-6(8)5-7(9)10-2/h3-5H2,1-2H3
• InChIKey: SJPCQNABHNCLPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-oxohexanoate
• IUPAC Traditional name: methyl 3-oxohexanoate
• Synonyms: BEM; Methyl 3-oxocaproate; Methyl butyrylacetate; Methyl 3-oxohexanoate; Butyrylacetic acid methyl ester; Methyl 3-oxohexanoate; Methyl butyrylacetate; Methyl 3-oxohexanoate; 3-氧代己酸甲酯; 丁酰乙酸甲酯; 正丁酰乙酸甲酯; 丁基乙酸甲酯 98+%

Database IDs

• CAS Number: 30414-54-1
• EC Number: 250-185-9
• MDL Number: MFCD00040995
• Beilstein Number: 636165
• PubChem SID: 24846850; 162250742
• PubChem CID: 121700

CALCULATED PROPERTIES

• Acid pKa: 9.920836
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.2894903
• LogD (pH = 7.4): 1.2882012
• Log P: 1.2895068
• Molar Refractivity: 36.5359 cm^3
• Polarizability: 14.501429 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -43°C
• Boiling Point: 85-88 °C/25 hPa(lit.); 85-90°C/5mm
• Flash Point: 194 °F; 90 °C; 90°C(194°F)
• Density: 1.017 g/mL at 20 °C(lit.); 1.037
• Refractive Index: 1.4260

Safety Information

• German water hazard class: 3
• TSCA Listed: 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

Product Information

• Purity: ≥98.0% (GC); 97%; 98%; 98+%
• Grade: produced by Wacker
• Linear Formula: CH3CH2CH2COCH2COOCH3

DETAILS

Sigma Aldrich - 10901

Other Notes
prices for bulk quantities on request