1,6-dimethyl 3-oxohexanedioate

• ChemBase ID: 137642
• Molecular Formular: C8H12O5
• Molecular Mass: 188.17788
• Monoisotopic Mass: 188.06847348
• SMILES: COC(=O)CCC(=O)CC(=O)OC
• Canonical SMILES: COC(=O)CCC(=O)CC(=O)OC
• InChI: InChI=1S/C8H12O5/c1-12-7(10)4-3-6(9)5-8(11)13-2/h3-5H2,1-2H3
• InChIKey: CMGTZMRSJJKAPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,6-dimethyl 3-oxohexanedioate
• IUPAC Traditional name: 1,6-dimethyl 3-oxohexanedioate
• Synonyms: Dimethyl β-ketoadipate; β-酮己二酸二甲酯

Database IDs

• CAS Number: 5457-44-3
• EC Number: 226-716-5
• MDL Number: MFCD00008467
• Beilstein Number: 473533
• PubChem SID: 162231904
• PubChem CID: 79561

CALCULATED PROPERTIES

• Acid pKa: 10.834554
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.34849045
• LogD (pH = 7.4): 0.3483329
• Log P: 0.11515912
• Molar Refractivity: 42.9704 cm^3
• Polarizability: 17.2225 Å^3
• Polar Surface Area: 69.67 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Safety Statements: 23-24/25

Product Information

• Purity: 96%
• Linear Formula: CH3OCOCH2CO(CH2)2COOCH3