3-acetyl-3-methyloxolan-2-one

• ChemBase ID: 34857
• Molecular Formular: C7H10O3
• Molecular Mass: 142.1525
• Monoisotopic Mass: 142.06299418
• SMILES: C1(C(=O)OCC1)(C(=O)C)C
• Canonical SMILES: CC(=O)C1(C)CCOC1=O
• InChI: InChI=1S/C7H10O3/c1-5(8)7(2)3-4-10-6(7)9/h3-4H2,1-2H3
• InChIKey: VKDGCPFTXXDWQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-acetyl-3-methyloxolan-2-one
• IUPAC Traditional name: 3-acetyl-3-methyloxolan-2-one
• Synonyms: 3-Acetyl-3-methyldihydrofuran-2(3H)-one; 3-Acetyl-4,5-dihydro-3-methyl-2(3H)-furanone; alpha-Acetyl-alpha-methyl-gamma-butyrolactone; α-Acetyl-α-methyl-γ-butyrolactone; α-乙酰-α-甲基-γ-丁内酯

Database IDs

• CAS Number: 1123-19-9
• EC Number: 214-370-8
• MDL Number: MFCD00005395
• Beilstein Number: 113636
• PubChem SID: 24847287; 160998164
• PubChem CID: 79144

CALCULATED PROPERTIES

• Acid pKa: 18.366098
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.76987
• LogD (pH = 7.4): 0.76987
• Log P: 0.76987
• Molar Refractivity: 34.6519 cm^3
• Polarizability: 13.792176 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 120-122°C/10mm
• Flash Point: 111°C(231°F); 112 °C; 233.6 °F
• Density: 1.155; 1.155 g/mL at 25 °C(lit.)
• Refractive Index: 1.4560; n20/D 1.456(lit.)

Safety Information

• Storage Warning: IRRITANT
• German water hazard class: 3
• Safety Statements: 24/25
• TSCA Listed: false; 否
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C7H10O3
• Classification: Derivatives & analogs of Natural Compounds

DETAILS

Sigma Aldrich - 116343

Packaging
10 g in glass bottle