1,3-dimethyl 2-methylpropanedioate

• ChemBase ID: 148055
• Molecular Formular: C6H10O4
• Molecular Mass: 146.1412
• Monoisotopic Mass: 146.0579088
• SMILES: CC(C(=O)OC)C(=O)OC
• Canonical SMILES: COC(=O)C(C(=O)OC)C
• InChI: InChI=1S/C6H10O4/c1-4(5(7)9-2)6(8)10-3/h4H,1-3H3
• InChIKey: LRBPFPZTIZSOGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dimethyl 2-methylpropanedioate
• IUPAC Traditional name: 1,3-dimethyl 2-methylpropanedioate
• Synonyms: Dimethyl methylmalonate; Dimethyl 2-methylmalonate; 甲基丙二酸二甲酯

Database IDs

• CAS Number: 609-02-9
• EC Number: 210-173-6
• MDL Number: MFCD00075185
• PubChem SID: 24860790; 162242234
• PubChem CID: 69104

CALCULATED PROPERTIES

• Acid pKa: 13.581068
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.5036571
• LogD (pH = 7.4): 0.50365686
• Log P: 0.5036571
• Molar Refractivity: 33.1005 cm^3
• Polarizability: 13.4318905 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 176-177 °C(lit.)
• Flash Point: 168.8 °F; 76 °C
• Density: 1.098 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.414(lit.)
• Vapor Pressure: 0.2 mmHg ( 20 °C)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

Product Information

• Purity: 95+%; 99%
• Linear Formula: CH3CH(CO2CH3)2

DETAILS

Sigma Aldrich - 340286

Packaging
5 mL in glass bottle