hex-3-ene-1,6-diol

• ChemBase ID: 152642
• Molecular Formular: C6H12O2
• Molecular Mass: 116.15828
• Monoisotopic Mass: 116.08372962
• SMILES: C(CO)/C=C/CCO
• Canonical SMILES: OCC/C=C/CCO
• InChI: InChI=1S/C6H12O2/c7-5-3-1-2-4-6-8/h1-2,7-8H,3-6H2
• InChIKey: MWSXXXZZOZFTPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: hex-3-ene-1,6-diol; (3E)-hex-3-ene-1,6-diol
• IUPAC Traditional name: hex-3-ene-1,6-diol; (3E)-hex-3-ene-1,6-diol
• Synonyms: 3-Hexene-1,6-diol; (E)-3-Hexene-1,6-diol; 1,6-Dihydroxy-trans-3-hexene; (3E)-3-Hexene-1,6-diol; 3-己烯-1,6-二醇

Database IDs

• CAS Number: 71655-17-9; 67077-43-4
• MDL Number: MFCD03791093
• PubChem SID: 162246786; 24886582
• PubChem CID: 5365757

CALCULATED PROPERTIES

• Acid pKa: 16.49076
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.104141
• LogD (pH = 7.4): -0.104141
• Log P: -0.104141
• Molar Refractivity: 34.3822 cm^3
• Polarizability: 12.780625 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate; Methanol
• Apperance: Colourless Liquid

Safety Information

• Storage Condition: Refrigerator
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: >95.0%
• Impurities: ≤1% water
• Empirical Formula (Hill Notation): C6H12O2

DETAILS

Sigma Aldrich - 73533

Packaging
1 g in glass bottle