hexane-1,6-diol; prop-2-enoic acid; propane-1,3-diol

• ChemBase ID: 137109
• Molecular Formular: C12H26O6
• Molecular Mass: 266.33124
• Monoisotopic Mass: 266.17293855
• SMILES: C=CC(=O)O.C(CCCO)CCO.C(CO)CO
• Canonical SMILES: C=CC(=O)O.OCCCCCCO.OCCCO
• InChI: InChI=1S/C6H14O2.C3H4O2.C3H8O2/c7-5-3-1-2-4-6-8;1-2-3(4)5;4-2-1-3-5/h7-8H,1-6H2;2H,1H2,(H,4,5);4-5H,1-3H2
• InChIKey: IUUPHINOGVGYDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: hexane-1,6-diol; prop-2-enoic acid; propane-1,3-diol
• IUPAC Traditional name: 1,6-hexanediol; acrylic acid; propanediol
• Synonyms: 1,6-Hexanediol propoxylate diacrylate; 1,6-己二醇丙氧酸二丙烯酸酯

Database IDs

• MDL Number: MFCD01863605
• PubChem SID: 24873092; 162231374
• PubChem CID: 16213670

CALCULATED PROPERTIES

• Acid pKa: 16.843943
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.25778064
• LogD (pH = 7.4): 0.25778067
• Log P: 0.25778067
• Molar Refractivity: 33.2656 cm^3
• Polarizability: 13.0251875 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Density: 1.01 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.456(lit.)
• Viscosity: 15-25 cP(25 °C)(lit.)

Safety Information

• German water hazard class: 3

Product Information

• Contains: 300 ppm monomethyl ether hydroquinone as stabilizer
• Mol. Weight: average Mn ~350
• Linear Formula: [H2C=CHCO2(C3H6O)nCH2CH2CH2-]2