1,1,1-Tris(hydroxymethyl)ethane

• Catalog Number: ACM77850
• Product Name: 1,1,1-Tris(hydroxymethyl)ethane
• CAS: 77-85-0
• Category: Heterocyclic Organic Compound
• Description: DryPowder
• IUPAC Name: 2-(hydroxymethyl)-2-methylpropane-1,3-diol
• Molecular Weight: 120.15g/mol
• Molecular Formula: C5H12O3
• Canonical SMILES: CC(CO)(CO)CO
• InChI: InChI=1S/C5H12O3/c1-5(2-6,3-7)4-8/h6-8H,2-4H2,1H3
• InChI Key: QXJQHYBHAIHNGG-UHFFFAOYSA-N
• Boiling Point: 283.0 °C;283 °C
• Melting Point: 204.0 °C;204 °C
• Density: 1.210 g/cu cm at 20 °C
• Solubility: Miscible in water and ethanol; insoluble in diethyl ether and benzene; very soluble in acetic acid;Soluble in water and ethanol;In water, 140 g per 100 g at 25 °C
• Color/Form: White powder or needles from alcohol;Colorless crystals
• Complexity: 50.4
• Covalently-Bonded Unit Count: 1
• EC Number: 201-063-9
• Exact Mass: 120.078644g/mol
• Formal Charge: 0
• H-Bond Acceptor: 3
• H-Bond Donor: 3
• Heavy Atom Count: 8
• LogP: log Kow = -0.30 (est)
• Monoisotopic Mass: 120.078644g/mol
• NSC Number: 65581
• Other Experimental: BP: 137 °C at 15 mm Hg;Hygroscopic;Henry's Law constant = 1.1X10-8 atm-cu m/mole at 25 °C (est);Hydroxyl radical reaction rate constant = 1.3X10-11 cu cm/molecule-sec at 25 °C (est)
• Rotatable Bond Count: 3
• UNII: 5D10NYN23W
• Vapor Pressure: 1.7X10-6 mm Hg at 25 °C (est)
• XLogP3: -1.2