ethyl 2-acetyl-3-methylbutanoate

• ChemBase ID: 112162
• Molecular Formular: C9H16O3
• Molecular Mass: 172.22154
• Monoisotopic Mass: 172.10994437
• SMILES: CCOC(=O)C(C(C)C)C(=O)C
• Canonical SMILES: CCOC(=O)C(C(=O)C)C(C)C
• InChI: InChI=1S/C9H16O3/c1-5-12-9(11)8(6(2)3)7(4)10/h6,8H,5H2,1-4H3
• InChIKey: DMIFFKCVURTPTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-acetyl-3-methylbutanoate
• IUPAC Traditional name: ethyl 2-acetyl-3-methylbutanoate
• Synonyms: ETHYL-α-ISOPROPYLACETOACETATE PRACTICAL GRADE; Ethyl 2-isopropylacetoacetate; ethyl 2-acetyl-3-methylbutanoate; 2-异丙基乙酰乙酸乙酯

Database IDs

• CAS Number: 1522-46-9
• EC Number: 216-192-6
• MDL Number: MFCD00042884
• Beilstein Number: 636360
• PubChem SID: 162097454; 24881413
• PubChem CID: 95544

CALCULATED PROPERTIES

• Acid pKa: 11.271431
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.009117
• LogD (pH = 7.4): 2.0090597
• Log P: 1.7757843
• Molar Refractivity: 45.7807 cm^3
• Polarizability: 18.163218 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 82-85 °C/12 mmHg(lit.)
• Flash Point: 168.8 °F; 76 °C
• Density: 0.962 g/mL at 20 °C(lit.)
• Refractive Index: n20/D 1.425
• Hydrophobicity(logP): 1.79

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: ≥90% (GC); 95%; 95+%
• Grade: PRACTICAL; technical
• Linear Formula: CH3COCH[CH(CH3)2]COOC2H5

DETAILS

Sigma Aldrich - 59280

Packaging
25 mL in glass bottle