1,3-dimethyl 2-methoxypropanedioate

• ChemBase ID: 85624
• Molecular Formular: C6H10O5
• Molecular Mass: 162.1406
• Monoisotopic Mass: 162.05282342
• SMILES: O=C(C(C(=O)OC)OC)OC
• Canonical SMILES: COC(C(=O)OC)C(=O)OC
• InChI: InChI=1S/C6H10O5/c1-9-4(5(7)10-2)6(8)11-3/h4H,1-3H3
• InChIKey: ORXJMBXYSGGCHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dimethyl 2-methoxypropanedioate
• IUPAC Traditional name: 1,3-dimethyl 2-methoxypropanedioate
• Synonyms: Dimethyl 2-methoxypropane-1,3-dioate; Dimethyl 2-methoxymalonate

Database IDs

• CAS Number: 5018-30-4
• MDL Number: MFCD00009847
• PubChem SID: 162072740
• PubChem CID: 78718

CALCULATED PROPERTIES

• Acid pKa: 16.177736
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.111361116
• LogD (pH = 7.4): -0.111361116
• Log P: -0.111361116
• Molar Refractivity: 34.6154 cm^3
• Polarizability: 14.201892 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 12°C
• Boiling Point: 110°C
• Flash Point: 107°C
• Density: 1.18

Safety Information

• Storage Warning: Irritant/Keep Cold