1,7-diethyl 3-oxoheptanedioate

• ChemBase ID: 88130
• Molecular Formular: C11H18O5
• Molecular Mass: 230.25762
• Monoisotopic Mass: 230.11542368
• SMILES: O(CC)C(=O)CC(=O)CCCC(=O)OCC
• Canonical SMILES: CCOC(=O)CCCC(=O)CC(=O)OCC
• InChI: InChI=1S/C11H18O5/c1-3-15-10(13)7-5-6-9(12)8-11(14)16-4-2/h3-8H2,1-2H3
• InChIKey: RTMQRCLOAACETL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,7-diethyl 3-oxoheptanedioate
• IUPAC Traditional name: 1,7-diethyl 3-oxoheptanedioate
• Synonyms: 3-Oxoheptanedioic acid diethyl ester; Diethyl 3-oxoheptanedioate; Diethyl 3-oxopimelate; Diethyl 3-oxopimelate; Diethyl 3-oxoheptane-1,7-dioate; 3-氧代庚二酸二乙酯; 3-氧庚二酸二乙酯

Database IDs

• CAS Number: 40420-22-2
• EC Number: 254-912-0
• MDL Number: MFCD00009214
• Beilstein Number: 1791883
• PubChem SID: 24886899; 162075162; 24853904
• PubChem CID: 575510

CALCULATED PROPERTIES

• Acid pKa: 10.009707
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5066636
• LogD (pH = 7.4): 1.5056123
• Log P: 1.2733437
• Molar Refractivity: 57.0686 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: 130-132 °C/0.5 mmHg(lit.)
• Flash Point: >113 °C; >235.4 °F
• Density: 1.084 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.447; n20/D 1.447(lit.)

Safety Information

• Storage Warning: Irritant
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: ≥90% (T)
• Grade: technical
• Linear Formula: C2H5OCOCH2CH2CH2COCH2COOC2H5

DETAILS

Sigma Aldrich - 232483

Packaging
1, 5 g in glass bottle
Application
Reactant involved in:
• Regioselective one-pot synthesis of 1,3,4-trisubstituted-1H-pyrazoles1
• Synthesis of lupinine via stereoselective multicomponent condensation2
• Solvent-free condensation of β-keto esters with amidoximes3

Sigma Aldrich - 75943

Application
Reactant involved in:
• Regioselective one-pot synthesis of 1,3,4-trisubstituted-1H-pyrazoles1
• Synthesis of lupinine via stereoselective multicomponent condensation2
• Solvent-free condensation of β-keto esters with amidoximes3