1,3-dimethyl 2-ethylidenepropanedioate

• ChemBase ID: 146362
• Molecular Formular: C7H10O4
• Molecular Mass: 158.1519
• Monoisotopic Mass: 158.0579088
• SMILES: CC=C(C(=O)OC)C(=O)OC
• Canonical SMILES: COC(=O)C(=CC)C(=O)OC
• InChI: InChI=1S/C7H10O4/c1-4-5(6(8)10-2)7(9)11-3/h4H,1-3H3
• InChIKey: FRCFZWCJSXQAMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 17041-60-0
• MDL Number: MFCD00008447
• PubChem SID: 162240560; 24855472
• PubChem CID: 581096

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.2652801
• LogD (pH = 7.4): 1.2652801
• Log P: 1.2652801
• Molar Refractivity: 38.5774 cm^3
• Polarizability: 14.996215 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 206.6 °F; 97 °C
• Density: 1.111 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.447(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: 98%
• Linear Formula: CH3CH=C(CO2CH3)2

DETAILS

Sigma Aldrich - 255661

Packaging
5, 25 g in glass bottle