2-hydroxypropyl 2-({2-[(2-methylprop-2-enoyl)oxy]ethoxy}carbonyl)benzoate

• ChemBase ID: 148571
• Molecular Formular: C17H20O7
• Molecular Mass: 336.3365
• Monoisotopic Mass: 336.12090298
• SMILES: CC(COC(=O)c1ccccc1C(=O)OCCOC(=O)C(=C)C)O
• Canonical SMILES: CC(COC(=O)c1ccccc1C(=O)OCCOC(=O)C(=C)C)O
• InChI: InChI=1S/C17H20O7/c1-11(2)15(19)22-8-9-23-16(20)13-6-4-5-7-14(13)17(21)24-10-12(3)18/h4-7,12,18H,1,8-10H2,2-3H3
• InChIKey: GLQNPYLKSCFVPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxypropyl 2-({2-[(2-methylprop-2-enoyl)oxy]ethoxy}carbonyl)benzoate
• IUPAC Traditional name: 2-hydroxypropyl 2-({2-[(2-methylprop-2-enoyl)oxy]ethoxy}carbonyl)benzoate
• Synonyms: 2-Hydroxypropyl 2-(methacryloyloxy)ethyl phthalate; 2-羟丙基-2-(甲丙烯酰基氧基)乙基酞酸酯

Database IDs

• CAS Number: 68406-95-1
• MDL Number: MFCD00799553
• PubChem SID: 24870057; 162242746
• PubChem CID: 4519631

CALCULATED PROPERTIES

• Acid pKa: 14.828332
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.842873
• LogD (pH = 7.4): 2.8428729
• Log P: 2.842873
• Molar Refractivity: 85.2683 cm^3
• Polarizability: 33.288765 Å^3
• Polar Surface Area: 99.13 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 113 °C; 235.4 °F
• Density: 1.063 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.513(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 38-41-43
• Safety Statements: 26-36-39
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H315-H317-H318
• GHS Precautionary statements: P280-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Impurities: 50% 2-methyl-1-hydroxyethyl 2-(methacryloyloxy)ethyl phthalate
• Contains: 900 ppm monomethyl ether hydroquinone as inhibitor
• Linear Formula: 2-[H2C=C(CH3)CO2CH2CH2O2C]C6H4CO2CH2CH(OH)CH3

DETAILS

Sigma Aldrich - 463388

Packaging
100 mL in poly bottle