2,5-Hexanediol

• Catalog Number: ACM-MO-2935446
• Product Name: 2,5-Hexanediol
• CAS: 2935-44-6
• Category: Heterocyclic Organic Compound
• Description: COLOURLESS LIQUID.
• Synonyms: 2,5-Dihydroxyhexane
• IUPAC Name: hexane-2,5-diol
• Molecular Weight: 118.18 g/mol
• Molecular Formula: C6H14O2
• Canonical SMILES: CC(CCC(C)O)O
• InChI: InChI=1S/C6H14O2/c1-5(7)3-4-6(2)8/h5-8H,3-4H2,1-2H3
• InChI Key: OHMBHFSEKCCCBW-UHFFFAOYSA-N
• Boiling Point: 221 °C
• Melting Point: 43 °C
• Flash Point: 110 °C
• Density: Relative density (water = 1): 0.97
• Solubility: Solubility in water: freely soluble
• Appearance: Colorless to Light Orange to Yellow Clear Liquid
• Autoignition Temperature: 490 °C
• Complexity: 47
• Condition To Avoid: Hygroscopic
• Covalently-Bonded Unit Count: 1
• Defined Atom Stereocenter Count: 0
• EC Number: 220-910-3
• Exact Mass: 118.0993
• Formal Charge: 0
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Heavy Atom Count: 8
• Hydrogen Bond Acceptor Count: 2
• Hydrogen Bond Donor Count: 2
• ICSC Number: 0280
• Isotope Atom Count: 0
• LogP: 0.62 (estimated)
• Monoisotopic Mass: 118.0993
• NSC Number: 3699
• Physical State: Liquid
• Refractive Index: 1.45
• Rotatable Bond Count: 3
• RTECS Number: MO2275000
• SpecificGravity: 0.96
• Topological Polar Surface Area: 40.5 Ų
• Vapor Density: Relative vapor density (air = 1): 4.1
• XLogP3: 0.4