oct-7-ene-1,2-diol

• ChemBase ID: 139955
• Molecular Formular: C8H16O2
• Molecular Mass: 144.21144
• Monoisotopic Mass: 144.11502975
• SMILES: C=CCCCCC(CO)O
• Canonical SMILES: C=CCCCCC(CO)O
• InChI: InChI=1S/C8H16O2/c1-2-3-4-5-6-8(10)7-9/h2,8-10H,1,3-7H2
• InChIKey: UXGHWJFURBQKCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: oct-7-ene-1,2-diol
• IUPAC Traditional name: oct-7-ene-1,2-diol
• Synonyms: 7-Octene-1,2-diol; 7-辛烯-1,2-二醇

Database IDs

• CAS Number: 85866-02-0
• EC Number: 288-704-6
• MDL Number: MFCD00012060
• PubChem SID: 24855737; 162234201
• PubChem CID: 565266

CALCULATED PROPERTIES

• Acid pKa: 14.269158
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.204705
• LogD (pH = 7.4): 1.204705
• Log P: 1.204705
• Molar Refractivity: 41.9445 cm^3
• Polarizability: 16.460238 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: >113 °C; >235.4 °F
• Density: 0.941 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.4625(lit.)

Safety Information

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

Product Information

• Purity: 97%
• Linear Formula: H2C=CH(CH2)4CH(OH)CH2OH

DETAILS

Sigma Aldrich - 260398

Packaging
5, 25 g in glass bottle