1-methoxypropan-2-one

• ChemBase ID: 10733
• Molecular Formular: C4H8O2
• Molecular Mass: 88.10512
• Monoisotopic Mass: 88.0524295
• SMILES: O=C(C)COC
• Canonical SMILES: COCC(=O)C
• InChI: InChI=1S/C4H8O2/c1-4(5)3-6-2/h3H2,1-2H3
• InChIKey: CUZLJOLBIRPEFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methoxypropan-2-one
• IUPAC Traditional name: 1-methoxy-2-propanone
• Synonyms: Methoxy-2-propanone; Methoxyacetone; Methoxyacetone; 1-methoxypropan-2-one; 1-甲氧基-2-丙酮; 甲氧基丙酮

Database IDs

• CAS Number: 5878-19-3
• EC Number: 227-549-0
• MDL Number: MFCD00008768
• Beilstein Number: 1560175
• PubChem SID: 24850620; 24883492; 160974040
• PubChem CID: 22172

CALCULATED PROPERTIES

• Acid pKa: 18.342966
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.06784173
• LogD (pH = 7.4): -0.06784173
• Log P: -0.06784173
• Molar Refractivity: 22.6482 cm^3
• Polarizability: 8.888966 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 78 - 80°C
• Boiling Point: 118 °C(lit.); 118°C
• Flash Point: 25 °C; 77 °F
• Density: 0.957 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.397(lit.); n20/D 1.398
• Hydrophobicity(logP): -0.448

Safety Information

• Storage Warning: IRRITANT, FLAMMABLE
• RTECS: UC2988600
• UN Number: 1224
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10
• Safety Statements: 16-29-33
• 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: ≥95.0% (GC); 95%
• Grade: purum
• Linear Formula: CH3COCH2OCH3

DETAILS

Sigma Aldrich - 177180

Packaging
1, 10 g in glass bottle