1,4-dimethyl 2-methylidenebutanedioate

• ChemBase ID: 69548
• Molecular Formular: C7H10O4
• Molecular Mass: 158.1519
• Monoisotopic Mass: 158.0579088
• SMILES: C(=O)(C(=C)CC(=O)OC)OC
• Canonical SMILES: COC(=O)CC(=C)C(=O)OC
• InChI: InChI=1S/C7H10O4/c1-5(7(9)11-3)4-6(8)10-2/h1,4H2,2-3H3
• InChIKey: ZWWQRMFIZFPUAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-dimethyl 2-methylidenebutanedioate
• IUPAC Traditional name: 1,4-dimethyl 2-methylidenebutanedioate
• Synonyms: Dimethyl methylenesuccinate; Itaconic acid dimethyl ester; Dimethyl itaconate; Dimethyl itaconate; Dimethyl 2-methylidenebutane-1,4-dioate; Dimethyl itaconate; Dimethyl 2-methylenesuccinate; 衣康酸二甲酯

Database IDs

• CAS Number: 617-52-7
• EC Number: 210-519-6
• MDL Number: MFCD00008446
• Beilstein Number: 386674
• PubChem SID: 24881394; 24881766; 24846923; 162035274
• PubChem CID: 69240

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.5779461
• LogD (pH = 7.4): 0.5779461
• Log P: 0.5779461
• Molar Refractivity: 37.4531 cm^3
• Polarizability: 14.996215 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 33-39°C; 37-41 °C(lit.); 37-41°C
• Boiling Point: 207-208°C; 208 °C(lit.); 208°C
• Flash Point: 100 °C; 100°C; 100°C(212°F); 212 °F
• Density: 1.124; 1.124 g/mL at 25 °C(lit.)

Safety Information

• Storage Warning: IRRITANT; Irritant/Moisture Sensitive
• German water hazard class: 3
• TSCA Listed: false; 否
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥97.0% (GC); 95+%; 97%; 98%; 99%
• Grade: purum
• Linear Formula: CH3O2CCH2C(=CH2)CO2CH3

DETAILS

MP Biomedicals - 05206078

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 109533

Packaging
5, 100, 500 g in glass bottle

Sigma Aldrich - 592498

Packaging
25, 100 g in glass bottle

Sigma Aldrich - 59970

Caution
readily forms a fused mass on lowering the temperature