3-Oxo-Butanoic Acid (1R,2S,5R)-5-Methyl-2-(1-Methylethyl)Cyclohexyl Ester
[CAS# 59557-05-0]

Identification

• Name: 3-Oxo-Butanoic Acid (1R,2S,5R)-5-Methyl-2-(1-Methylethyl)Cyclohexyl Ester
• Synonyms: [(1S,2R,5S)-2-Isopropyl-5-Methyl-Cyclohexyl] 3-Oxobutanoate; 3-Oxobutanoic Acid [(1S,2R,5S)-2-Isopropyl-5-Methylcyclohexyl] Ester; 3-Ketobutyric Acid [(1S,2R,5S)-2-Isopropyl-5-Methyl-Cyclohexyl] Ester
• Molecular Formula: C₁₄H₂₄O₃
• Molecular Weight: 240.34
• CAS Registry Number: 59557-05-0
• SMILES: [C@H]1([C@@H](OC(CC(C)=O)=O)C[C@H](CC1)C)C(C)C
• InChI: 1S/C14H24O3/c1-9(2)12-6-5-10(3)7-13(12)17-14(16)8-11(4)15/h9-10,12-13H,5-8H2,1-4H3/t10-,12+,13-/m0/s1
• InChIKey: QSVQIPXQOCAWHP-UHTWSYAYSA-N

Properties

• Density: 0.986g/cm³ (Cal.)
• Boiling point: 308.504°C at 760 mmHg (Cal.)
• Flash point: 129.941°C (Cal.)