methyl 3-(acetyloxy)-2-methylidenebutanoate

• ChemBase ID: 150185
• Molecular Formular: C8H12O4
• Molecular Mass: 172.17848
• Monoisotopic Mass: 172.07355886
• SMILES: CC(C(=C)C(=O)OC)OC(=O)C
• Canonical SMILES: COC(=O)C(=C)C(OC(=O)C)C
• InChI: InChI=1S/C8H12O4/c1-5(8(10)11-4)6(2)12-7(3)9/h6H,1H2,2-4H3
• InChIKey: RECQPQVWZPJQJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(acetyloxy)-2-methylidenebutanoate
• IUPAC Traditional name: methyl 3-(acetyloxy)-2-methylidenebutanoate
• Synonyms: Methyl 3-acetoxy-2-methylenebutyrate; 3-甲氧基乙酰-2-亚甲基丁酸

Database IDs

• CAS Number: 22787-68-4
• MDL Number: MFCD00192272
• PubChem SID: 24865301; 162244346
• PubChem CID: 5102926

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.88465446
• LogD (pH = 7.4): 0.88465446
• Log P: 0.88465446
• Molar Refractivity: 41.7626 cm^3
• Polarizability: 16.818705 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 65-69 °C/1 mmHg(lit.)
• Flash Point: 188 °F; 87 °C
• Density: 1.069 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.436(lit.)

Safety Information

• German water hazard class: 3
• Storage Temperature: 2-8°C

Product Information

• Purity: 98%
• Linear Formula: CH3CH(O2CCH3)C(=CH2)CO2CH3

DETAILS

Sigma Aldrich - 405221

Packaging
1 g in glass bottle