1,3-dimethyl 2-(3-ethyl-3-methylpentyl)propanedioate

• ChemBase ID: 296289
• Molecular Formular: C13H24O4
• Molecular Mass: 244.32726
• Monoisotopic Mass: 244.16745925
• SMILES: CCC(C)(CC)CCC(C(=O)OC)C(=O)OC
• Canonical SMILES: COC(=O)C(C(=O)OC)CCC(CC)(CC)C
• InChI: InChI=1S/C13H24O4/c1-6-13(3,7-2)9-8-10(11(14)16-4)12(15)17-5/h10H,6-9H2,1-5H3
• InChIKey: AIUDWMLXCFRVDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dimethyl 2-(3-ethyl-3-methylpentyl)propanedioate
• IUPAC Traditional name: 1,3-dimethyl 2-(3-ethyl-3-methylpentyl)propanedioate
• Synonyms: (3,3-Diethylbutyl)malonic acid dimethyl ester; Dimethyl (3-ethyl-3-methylpentyl)malonate; Dimethyl (3,3-diethylbutyl)malonate; (3,3-二乙丁基)丙二酸二甲酯

Database IDs

• CAS Number: 73049-73-7
• MDL Number: MFCD08436115
• PubChem SID: 180681820
• PubChem CID: 42552953

CALCULATED PROPERTIES

• Acid pKa: 14.19801
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.3135667
• LogD (pH = 7.4): 3.3135667
• Log P: 3.3135667
• Molar Refractivity: 65.1292 cm^3
• Polarizability: 26.221226 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Refractive Index: 1.4308

Safety Information

• TSCA Listed: 是

Product Information

• Purity: 97%