1,3-dimethyl 2,2-diethylpropanedioate

• ChemBase ID: 138595
• Molecular Formular: C9H16O4
• Molecular Mass: 188.22094
• Monoisotopic Mass: 188.10485899
• SMILES: CCC(CC)(C(=O)OC)C(=O)OC
• Canonical SMILES: CCC(C(=O)OC)(C(=O)OC)CC
• InChI: InChI=1S/C9H16O4/c1-5-9(6-2,7(10)12-3)8(11)13-4/h5-6H2,1-4H3
• InChIKey: AYBLPISRXMEMBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dimethyl 2,2-diethylpropanedioate
• IUPAC Traditional name: 1,3-dimethyl 2,2-diethylpropanedioate
• Synonyms: Dimethyl diethylmalonate; 二乙基丙二酸二甲酯

Database IDs

• CAS Number: 27132-23-6
• EC Number: 248-242-8
• MDL Number: MFCD00008444
• PubChem SID: 162232848; 24854521
• PubChem CID: 117935

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9488088
• LogD (pH = 7.4): 1.9488088
• Log P: 1.9488088
• Molar Refractivity: 46.8035 cm^3
• Polarizability: 18.894217 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 97 °C/17 mmHg(lit.)
• Flash Point: 176 °F; 80 °C
• Density: 1.04 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.427(lit.)

Safety Information

• German water hazard class: 3

Product Information

• Purity: 99%
• Linear Formula: (C2H5)2C(CO2CH3)2