1-hydroxypropan-2-yl prop-2-enoate 2-hydroxypropyl prop-2-enoate

• ChemBase ID: 150629
• Molecular Formular: C12H20O6
• Molecular Mass: 260.2836
• Monoisotopic Mass: 260.12598836
• SMILES: CC(CO)OC(=O)C=C.CC(COC(=O)C=C)O
• Canonical SMILES: OCC(OC(=O)C=C)C.C=CC(=O)OCC(O)C
• InChI: InChI=1S/2C6H10O3/c1-3-6(8)9-4-5(2)7;1-3-6(8)9-5(2)4-7/h2*3,5,7H,1,4H2,2H3
• InChIKey: LCAYFFNMFIVNDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-hydroxypropan-2-yl prop-2-enoate 2-hydroxypropyl prop-2-enoate
• IUPAC Traditional name: 2-hydroxypropyl acrylate hydroxypropyl acrylate
• Synonyms: Hydroxypropyl acrylate, mixture of isomers; 丙烯酸羟丙酯，异构体混合物

Database IDs

• CAS Number: 25584-83-2
• EC Number: 247-118-0
• MDL Number: MFCD04113589
• PubChem SID: 24863088; 162244790
• PubChem CID: 71311479

CALCULATED PROPERTIES

• Acid pKa: 14.661748
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.6386477
• LogD (pH = 7.4): 0.6386477
• Log P: 0.6386477
• Molar Refractivity: 32.7716 cm^3
• Polarizability: 12.963648 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 77 °C/5 mmHg(lit.)
• Flash Point: 192.2 °F; 89 °C
• Density: 1.044 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.445(lit.)
• Vapor Density: 4.5 (vs air)

Safety Information

• European Hazard Symbols: Toxic (T)
• UN Number: 1760
• German water hazard class: 1
• Hazard Class: 8
• Packing Group: 3
• Risk Statements: 23/24/25-34-43
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS05; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H311-H314-H317-H331
• GHS Precautionary statements: P261-P280-P301 + P310-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 1760 8/PG 3

Product Information

• Purity: 95%
• Contains: 200-650 ppm hydroquinone monomethyl ether as inhibitor
• Linear Formula: H2C=CHCO2C3H6OH

DETAILS

Sigma Aldrich - 370932

Packaging
1 L in glass bottle
18 L in steel drum