1,3-dimethyl 2-tert-butylpropanedioate

• ChemBase ID: 296241
• Molecular Formular: C9H16O4
• Molecular Mass: 188.22094
• Monoisotopic Mass: 188.10485899
• SMILES: CC(C)(C)C(C(=O)OC)C(=O)OC
• Canonical SMILES: COC(=O)C(C(C)(C)C)C(=O)OC
• InChI: InChI=1S/C9H16O4/c1-9(2,3)6(7(10)12-4)8(11)13-5/h6H,1-5H3
• InChIKey: OBANUQSDPDUGSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dimethyl 2-tert-butylpropanedioate
• IUPAC Traditional name: 1,3-dimethyl 2-tert-butylpropanedioate
• Synonyms: tert-Butylmalonic acid dimethyl ester; Dimethyl tert-butylmalonate; 叔丁基丙二酸二乙酯

Database IDs

• CAS Number: 39520-25-7
• MDL Number: MFCD08436110
• PubChem SID: 180681772
• PubChem CID: 13574047

CALCULATED PROPERTIES

• Acid pKa: 16.047968
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.535292
• LogD (pH = 7.4): 1.535292
• Log P: 1.535292
• Molar Refractivity: 46.7252 cm^3
• Polarizability: 18.894217 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Refractive Index: 1.4280

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 95%