1,3-diethyl 2-(pentan-2-yl)propanedioate

• ChemBase ID: 295999
• Molecular Formular: C12H22O4
• Molecular Mass: 230.30068
• Monoisotopic Mass: 230.15180918
• SMILES: CCCC(C)C(C(=O)OCC)C(=O)OCC
• Canonical SMILES: CCCC(C(C(=O)OCC)C(=O)OCC)C
• InChI: InChI=1S/C12H22O4/c1-5-8-9(4)10(11(13)15-6-2)12(14)16-7-3/h9-10H,5-8H2,1-4H3
• InChIKey: RQFSNEWORATSCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-diethyl 2-(pentan-2-yl)propanedioate
• IUPAC Traditional name: 1,3-diethyl 2-(pentan-2-yl)propanedioate
• Synonyms: Diethyl sec-amyl malonate; Diethyl (1-methylbutyl)malonate; Diethyl (2-pentyl)malonate; (2-戊基)丙二酸二乙酯

Database IDs

• CAS Number: 117-47-5
• EC Number: 204-193-4
• MDL Number: MFCD00051558
• PubChem SID: 180681530
• PubChem CID: 95449

CALCULATED PROPERTIES

• Acid pKa: 14.809952
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8379982
• LogD (pH = 7.4): 2.8379982
• Log P: 2.8379982
• Molar Refractivity: 60.9493 cm^3
• Polarizability: 24.38656 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 118-119°C/9mm
• Density: 0.968
• Refractive Index: 1.4270

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 94%