1,6-diethyl 3-oxohexanedioate

• ChemBase ID: 134396
• Molecular Formular: C10H16O5
• Molecular Mass: 216.23104
• Monoisotopic Mass: 216.09977361
• SMILES: CCOC(=O)CCC(=O)CC(=O)OCC
• Canonical SMILES: CCOC(=O)CCC(=O)CC(=O)OCC
• InChI: InChI=1S/C10H16O5/c1-3-14-9(12)6-5-8(11)7-10(13)15-4-2/h3-7H2,1-2H3
• InChIKey: ONRIYMIXCUUSNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,6-diethyl 3-oxohexanedioate
• IUPAC Traditional name: 1,6-diethyl 3-oxohexanedioate
• Synonyms: β-Ketoadipic acid diethyl ester; 3-Oxohexanedioic acid diethyl ester; Diethyl β-ketoadipate

Database IDs

• CAS Number: 7149-59-9
• EC Number: 230-479-3
• MDL Number: MFCD00056286
• PubChem SID: 24896219; 162228672
• PubChem CID: 81576

CALCULATED PROPERTIES

• Acid pKa: 10.496654
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.062104
• LogD (pH = 7.4): 1.0617611
• Log P: 0.82877505
• Molar Refractivity: 52.4676 cm^3
• Polarizability: 20.857409 Å^3
• Polar Surface Area: 69.67 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter