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

• ChemBase ID: 148485
• Molecular Formular: C10H12O6
• Molecular Mass: 228.19868
• Monoisotopic Mass: 228.0633881
• SMILES: CC(=C)C(=O)OCCOC(=O)/C=C/C(=O)O
• Canonical SMILES: O=C(/C=C/C(=O)O)OCCOC(=O)C(=C)C
• InChI: InChI=1S/C10H12O6/c1-7(2)10(14)16-6-5-15-9(13)4-3-8(11)12/h3-4H,1,5-6H2,2H3,(H,11,12)
• InChIKey: HSFXEOPJXMFQHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{2-[(2-methylprop-2-enoyl)oxy]ethoxy}-4-oxobut-2-enoic acid; (2E)-4-{2-[(2-methylprop-2-enoyl)oxy]ethoxy}-4-oxobut-2-enoic acid
• IUPAC Traditional name: 4-{2-[(2-methylprop-2-enoyl)oxy]ethoxy}-4-oxobut-2-enoic acid; (2E)-4-{2-[(2-methylprop-2-enoyl)oxy]ethoxy}-4-oxobut-2-enoic acid
• Synonyms: mono-2-(Methacryloyloxy)ethyl maleate; 4-(2-(Methacryloyloxy)ethoxy)-4-oxobut-2-enoic acid; 马来酸单-2-(甲基丙烯酰氧基)乙酯

Database IDs

• CAS Number: 51978-15-5
• EC Number: 257-569-5
• MDL Number: MFCD00080563
• PubChem SID: 162242660; 24871914
• PubChem CID: 6027111

CALCULATED PROPERTIES

• Acid pKa: 3.0543892
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.93824697
• LogD (pH = 7.4): -1.9932553
• Log P: 1.4745133
• Molar Refractivity: 53.8247 cm^3
• Polarizability: 20.873352 Å^3
• Polar Surface Area: 89.9 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Density: 1.217 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.483(lit.)

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 3265
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 3
• Risk Statements: 5-34-43
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H314-H317
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3265 8/PG 3
• Storage Temperature: 2-8°C

Product Information

• Purity: 95+%
• Contains: 200 ppm monomethyl ether hydroquinone as inhibitor
• Linear Formula: H2C=C(CH3)CO2CH2CH2O2CCH=CHCO2H

DETAILS

Sigma Aldrich - 483729

Packaging
100 mL in glass bottle