1,3-diethyl 2,2-dipropylpropanedioate

• ChemBase ID: 296007
• Molecular Formular: C13H24O4
• Molecular Mass: 244.32726
• Monoisotopic Mass: 244.16745925
• SMILES: CCCC(CCC)(C(=O)OCC)C(=O)OCC
• Canonical SMILES: CCCC(C(=O)OCC)(C(=O)OCC)CCC
• InChI: InChI=1S/C13H24O4/c1-5-9-13(10-6-2,11(14)16-7-3)12(15)17-8-4/h5-10H2,1-4H3
• InChIKey: NNDOHYGFLASMFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-diethyl 2,2-dipropylpropanedioate
• IUPAC Traditional name: 1,3-diethyl 2,2-dipropylpropanedioate
• Synonyms: Di-n-propylmalonic acid diethyl ester; Diethyl di-n-propylmalonate; 二正丙基丙二酸二乙酯

Database IDs

• CAS Number: 6065-63-0
• EC Number: 227-998-2
• MDL Number: MFCD00026840
• PubChem SID: 180681538
• PubChem CID: 80168

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.551562
• LogD (pH = 7.4): 3.551562
• Log P: 3.551562
• Molar Refractivity: 65.5027 cm^3
• Polarizability: 26.221226 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 97%