4-oxo-4-[2-(prop-2-enoyloxy)ethoxy]butanoic acid

• ChemBase ID: 136787
• Molecular Formular: C9H12O6
• Molecular Mass: 216.18798
• Monoisotopic Mass: 216.0633881
• SMILES: C=CC(=O)OCCOC(=O)CCC(=O)O
• Canonical SMILES: OC(=O)CCC(=O)OCCOC(=O)C=C
• InChI: InChI=1S/C9H12O6/c1-2-8(12)14-5-6-15-9(13)4-3-7(10)11/h2H,1,3-6H2,(H,10,11)
• InChIKey: UZDMJPAQQFSMMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-oxo-4-[2-(prop-2-enoyloxy)ethoxy]butanoic acid
• IUPAC Traditional name: 4-oxo-4-[2-(prop-2-enoyloxy)ethoxy]butanoic acid
• Synonyms: mono-2-(Acryloyloxy)ethyl succinate; 单(2-丙烯酰乙基醚)琥珀酸

Database IDs

• CAS Number: 50940-49-3
• MDL Number: MFCD00274301
• PubChem SID: 162231056; 24868999
• PubChem CID: 175956

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 3.761546
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.2512819
• LogD (pH = 7.4): -2.79156
• Log P: 0.48806083
• Molar Refractivity: 48.3976 cm^3
• Polarizability: 19.314577 Å^3
• Polar Surface Area: 89.9 Å^2
• Rotatable Bonds: 9

PROPERTIES

Physical Property

• Flash Point: 113 °C; 235.4 °F
• Density: 1.23 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.465(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 38-41
• Safety Statements: 26-36/37/39
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H315-H318
• GHS Precautionary statements: P280-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Contains: 1000 ppm BHT as inhibitor; 250 ppm monomethyl ether hydroquinone as inhibitor
• Linear Formula: H2C=CHCO2CH2CH2O2CCH2CH2CO2H