1,3-dimethyl 2-ethylpropanedioate

• ChemBase ID: 158067
• Molecular Formular: C7H12O4
• Molecular Mass: 160.16778
• Monoisotopic Mass: 160.07355886
• SMILES: CCC(C(=O)OC)C(=O)OC
• Canonical SMILES: CCC(C(=O)OC)C(=O)OC
• InChI: InChI=1S/C7H12O4/c1-4-5(6(8)10-2)7(9)11-3/h5H,4H2,1-3H3
• InChIKey: XGRMVENQJLQMLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 26717-67-9
• EC Number: 247-914-8
• MDL Number: MFCD00042839
• Beilstein Number: 1769537
• PubChem SID: 24845720; 162252203
• PubChem CID: 117844

CALCULATED PROPERTIES

• Acid pKa: 15.029397
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.9482258
• LogD (pH = 7.4): 0.9482258
• Log P: 0.9482258
• Molar Refractivity: 37.7015 cm^3
• Polarizability: 15.247779 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 188-190 °C(lit.)
• Flash Point: 197.6 °F; 92 °C
• Density: 1.066 g/mL at 20 °C(lit.)
• Refractive Index: n20/D 1.418

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: ≥97.0%
• Linear Formula: C2H5CH(COOCH3)2