1,7-diethyl 4-oxoheptanedioate

• ChemBase ID: 32943
• Molecular Formular: C11H18O5
• Molecular Mass: 230.25762
• Monoisotopic Mass: 230.11542368
• SMILES: C(=O)(CCC(=O)OCC)CCC(=O)OCC
• Canonical SMILES: CCOC(=O)CCC(=O)CCC(=O)OCC
• InChI: InChI=1S/C11H18O5/c1-3-15-10(13)7-5-9(12)6-8-11(14)16-4-2/h3-8H2,1-2H3
• InChIKey: ZGBUXZJMZBBISR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,7-diethyl 4-oxoheptanedioate
• IUPAC Traditional name: 1,7-diethyl 4-oxoheptanedioate
• Synonyms: Diethyl 4-oxoheptanedioate; Diethyl 4-oxopimelate; 4-Oxoheptanedioc acid diethyl ester; Diethyl 4-oxopimelate; Diethyl 4-oxoheptane-1,7-dioate; Diethyl 4-oxoheptanedioate; 4-羰基庚二酸二乙酯; 4-氧代庚二酸二乙酯

Database IDs

• CAS Number: 6317-49-3
• EC Number: 228-657-0
• MDL Number: MFCD00009210
• Beilstein Number: 1571968
• PubChem SID: 160996250; 24894332
• PubChem CID: 80592

CALCULATED PROPERTIES

• Acid pKa: 17.097881
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.76140934
• LogD (pH = 7.4): 0.76140934
• Log P: 0.76140934
• Molar Refractivity: 57.0168 cm^3
• Polarizability: 22.68059 Å^3
• Polar Surface Area: 69.67 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 144°C
• Flash Point: 110°C; 113 °C; 235.4 °F
• Density: 1.073 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.441(lit.)

Safety Information

• Storage Warning: IRRITANT; Irritant
• German water hazard class: 3
• TSCA Listed: false
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: 98%
• Linear Formula: C2H5OCOCH2CH2COCH2CH2COOC2H5

DETAILS

Sigma Aldrich - D99005

Packaging
25, 100 g in glass bottle