1,3-dimethyl 2-(2-methylbutyl)propanedioate

• ChemBase ID: 296256
• Molecular Formular: C10H18O4
• Molecular Mass: 202.24752
• Monoisotopic Mass: 202.12050906
• SMILES: CCC(C)CC(C(=O)OC)C(=O)OC
• Canonical SMILES: CCC(CC(C(=O)OC)C(=O)OC)C
• InChI: InChI=1S/C10H18O4/c1-5-7(2)6-8(9(11)13-3)10(12)14-4/h7-8H,5-6H2,1-4H3
• InChIKey: NYHSCTJAXMPYJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dimethyl 2-(2-methylbutyl)propanedioate
• IUPAC Traditional name: 1,3-dimethyl 2-(2-methylbutyl)propanedioate
• Synonyms: (2-Methylbutyl)malonic acid dimethyl ester; Dimethyl (2-methylbutyl)malonate; (2-甲基丁基)丙二酸二乙酯

Database IDs

• CAS Number: 59107-99-2
• EC Number: None
• MDL Number: MFCD08436117
• PubChem SID: 180681787
• PubChem CID: 46779063

CALCULATED PROPERTIES

• Acid pKa: 14.678389
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1243823
• LogD (pH = 7.4): 2.1243823
• Log P: 2.1243823
• Molar Refractivity: 51.4521 cm^3
• Polarizability: 20.722631 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 97%