2-hydroxy-3-({6-[2-hydroxy-3-(prop-2-enoyloxy)propoxy]hexyl}oxy)propyl prop-2-enoate

• ChemBase ID: 147572
• Molecular Formular: C18H30O8
• Molecular Mass: 374.426
• Monoisotopic Mass: 374.19406792
• SMILES: C=CC(=O)OCC(COCCCCCCOCC(COC(=O)C=C)O)O
• Canonical SMILES: C=CC(=O)OCC(COCCCCCCOCC(COC(=O)C=C)O)O
• InChI: InChI=1S/C18H30O8/c1-3-17(21)25-13-15(19)11-23-9-7-5-6-8-10-24-12-16(20)14-26-18(22)4-2/h3-4,15-16,19-20H,1-2,5-14H2
• InChIKey: SUJXBUNMDOEWOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-3-({6-[2-hydroxy-3-(prop-2-enoyloxy)propoxy]hexyl}oxy)propyl prop-2-enoate
• IUPAC Traditional name: 2-hydroxy-3-({6-[2-hydroxy-3-(prop-2-enoyloxy)propoxy]hexyl}oxy)propyl prop-2-enoate
• Synonyms: 1,6-Hexanediylbis[oxy(2-hydroxy-3,1-propanediyl)] bisacrylate; 1,6-己二基双[氧(2-羟丙基-1,3-二基)]二丙烯酸酯

Database IDs

• CAS Number: 83045-03-8
• EC Number: 280-182-8
• MDL Number: MFCD00128918
• PubChem SID: 162241760; 24873075
• PubChem CID: 5157246

CALCULATED PROPERTIES

• Acid pKa: 13.354326
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.7646632
• LogD (pH = 7.4): 1.7646627
• Log P: 1.7646632
• Molar Refractivity: 94.876 cm^3
• Polarizability: 37.656586 Å^3
• Polar Surface Area: 111.52 Å^2
• Rotatable Bonds: 19
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: >110 °C; >230 °F
• Density: 0.938 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.48(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Linear Formula: [H2C=CHCO2CH2CH(OH)CH2O(CH2)3-]2

DETAILS

Sigma Aldrich - 496650

Packaging
100 mL in glass bottle