hexadecane-1,16-diol

• ChemBase ID: 150099
• Molecular Formular: C16H34O2
• Molecular Mass: 258.43996
• Monoisotopic Mass: 258.25588033
• SMILES: C(CCCCCCCCO)CCCCCCCO
• Canonical SMILES: OCCCCCCCCCCCCCCCCO
• InChI: InChI=1S/C16H34O2/c17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18/h17-18H,1-16H2
• InChIKey: GJBXIPOYHVMPQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: hexadecane-1,16-diol
• IUPAC Traditional name: hexadecane-1,16-diol
• Synonyms: Hexadecamethylene glycol; 1,16-Hexadecanediol; 十六亚甲基二醇; 1,16-十六烷二醇

Database IDs

• CAS Number: 7735-42-4
• EC Number: 231-794-9
• MDL Number: MFCD00002821
• Beilstein Number: 1811931
• PubChem SID: 24850640; 162244261; 24874268
• PubChem CID: 82184

CALCULATED PROPERTIES

• Acid pKa: 16.843943
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 4.7034674
• LogD (pH = 7.4): 4.7034674
• Log P: 4.7034674
• Molar Refractivity: 79.2756 cm^3
• Polarizability: 31.448065 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 90-94 °C; 91-94 °C(lit.)
• Boiling Point: 197-199 °C/3 mmHg(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 38
• Safety Statements: 36/37
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥98.0% (GC); 97%
• Grade: purum
• Impurities: ≤1% water
• Linear Formula: HO(CH2)16OH

DETAILS

Sigma Aldrich - 177482

Packaging
1 g in glass bottle