3,3-dimethoxybutan-2-one

• ChemBase ID: 54073
• Molecular Formular: C6H12O3
• Molecular Mass: 132.15768
• Monoisotopic Mass: 132.07864424
• SMILES: C(C)(OC)(OC)C(=O)C
• Canonical SMILES: COC(C(=O)C)(OC)C
• InChI: InChI=1S/C6H12O3/c1-5(7)6(2,8-3)9-4/h1-4H3
• InChIKey: UFQBSPGKRRSATO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3-dimethoxybutan-2-one
• IUPAC Traditional name: 3,3-dimethoxybutan-2-one
• Synonyms: 3,3-Dimethoxybutan-2-one; 3,3-Dimethoxy-2-oxobutane; 3,3-Dimethoxybutan-2-one 98+%; 3,3-Dimethoxy-2-butanone; 3,3-二甲氧基-2-丁酮

Database IDs

• CAS Number: 21983-72-2
• MDL Number: MFCD00075266
• PubChem SID: 24861174; 162058836
• PubChem CID: 140871

CALCULATED PROPERTIES

• Acid pKa: 16.719467
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.763502
• LogD (pH = 7.4): 0.763502
• Log P: 0.763502
• Molar Refractivity: 33.6013 cm^3
• Polarizability: 13.281858 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 145-146 °C(lit.); 145-146°C
• Flash Point: 113 °F; 45 °C; 45°C
• Density: 0.987; 0.987 g/mL at 25 °C(lit.)
• Refractive Index: 1.4070; n20/D 1.407(lit.)
• Hydrophobicity(logP): -0.165

Safety Information

• Storage Warning: Flammable/Irritant; IRRITANT
• UN Number: 1224
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10
• Safety Statements: 16
• TSCA Listed: false
• GHS Pictograms: GHS02
• GHS Signal Word: Warning
• GHS Hazard statements: H226
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1224 3/PG 3

Product Information

• Purity: 95%; 95+%; 98%
• Linear Formula: CH3C(OCH3)2COCH3

DETAILS

Sigma Aldrich - 343552

Packaging
25 g in glass bottle