4-{2-[(2-methylprop-2-enoyl)oxy]ethoxy}-4-oxobutanoic acid

• ChemBase ID: 145224
• Molecular Formular: C10H14O6
• Molecular Mass: 230.21456
• Monoisotopic Mass: 230.07903817
• SMILES: CC(=C)C(=O)OCCOC(=O)CCC(=O)O
• Canonical SMILES: OC(=O)CCC(=O)OCCOC(=O)C(=C)C
• InChI: InChI=1S/C10H14O6/c1-7(2)10(14)16-6-5-15-9(13)4-3-8(11)12/h1,3-6H2,2H3,(H,11,12)
• InChIKey: ZEWLHMQYEZXSBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{2-[(2-methylprop-2-enoyl)oxy]ethoxy}-4-oxobutanoic acid
• IUPAC Traditional name: 4-{2-[(2-methylprop-2-enoyl)oxy]ethoxy}-4-oxobutanoic acid
• Synonyms: mono-2-(Methacryloyloxy)ethyl succinate; 琥珀酸单[2-[(2-甲基-丙烯酰基)氧]乙基]酯

Database IDs

• CAS Number: 20882-04-6
• EC Number: 244-096-4
• MDL Number: MFCD00274302
• PubChem SID: 24869001; 162239434
• PubChem CID: 88720

CALCULATED PROPERTIES

• Acid pKa: 3.761546
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.8557314
• LogD (pH = 7.4): -2.3960094
• Log P: 0.8836113
• Molar Refractivity: 52.7547 cm^3
• Polarizability: 21.126146 Å^3
• Polar Surface Area: 89.9 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 267 °C(lit.)
• Flash Point: 113 °C; 235.4 °F
• Density: 1.19 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.464(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Contains: 750 ppm monomethyl ether hydroquinone as inhibitor
• Linear Formula: H2C=C(CH3)CO2CH2CH2O2CCH2CH2CO2H

DETAILS

Sigma Aldrich - 454974

Packaging
250 mL in poly bottle