1,4-dimethyl 2-methylbutanedioate

• ChemBase ID: 108097
• Molecular Formular: C7H12O4
• Molecular Mass: 160.16778
• Monoisotopic Mass: 160.07355886
• SMILES: COC(=O)CC(C)C(=O)OC
• Canonical SMILES: COC(=O)CC(C(=O)OC)C
• InChI: InChI=1S/C7H12O4/c1-5(7(9)11-3)4-6(8)10-2/h5H,4H2,1-3H3
• InChIKey: NFOQJNGQQXICBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-dimethyl 2-methylbutanedioate
• IUPAC Traditional name: 1,4-dimethyl 2-methylbutanedioate
• Synonyms: DIMETHYL METHYLSUCCINATE; Dimethyl methylsuccinate; Dimethyl 2-methylsuccinate; 甲基丁二酸二甲酯

Database IDs

• CAS Number: 1604-11-1
• EC Number: 216-506-1
• MDL Number: MFCD00008449
• PubChem SID: 24850770; 162094287
• PubChem CID: 15350

CALCULATED PROPERTIES

• Molar Refractivity: 37.6497 cm^3
• Polarizability: 15.247779 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.43629143
• LogD (pH = 7.4): 0.43629143
• Log P: 0.43629143

PROPERTIES

Physical Property

• Boiling Point: 196 °C(lit.)
• Flash Point: 181.4 °F; 83 °C
• Density: 1.076 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.42(lit.)

Safety Information

• German water hazard class: 2
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 95+%; 98%
• Linear Formula: CH3O2CCH2CH(CH3)CO2CH3

DETAILS

Sigma Aldrich - 178799

Packaging
10, 50 g in glass bottle