hexadecane-1,2-diol

• ChemBase ID: 148133
• Molecular Formular: C16H34O2
• Molecular Mass: 258.43996
• Monoisotopic Mass: 258.25588033
• SMILES: CCCCCCCCCCCCCCC(CO)O
• Canonical SMILES: CCCCCCCCCCCCCCC(CO)O
• InChI: InChI=1S/C16H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16(18)15-17/h16-18H,2-15H2,1H3
• InChIKey: BTOOAFQCTJZDRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: hexadecane-1,2-diol
• IUPAC Traditional name: hexadecane-1,2-diol
• Synonyms: 1,2-Hexadecanediol; hexadecane-1,2-diol; 1,2-十六烷二醇

Database IDs

• CAS Number: 6920-24-7
• EC Number: 230-030-1
• MDL Number: MFCD00004727
• Beilstein Number: 1722206
• PubChem SID: 162242310; 24852797
• PubChem CID: 98037

CALCULATED PROPERTIES

• Acid pKa: 14.269168
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 5.0652423
• LogD (pH = 7.4): 5.0652423
• Log P: 5.0652423
• Molar Refractivity: 78.7084 cm^3
• Polarizability: 31.448065 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 68-72 °C(lit.); 72 - 74°C
• Flash Point: 183 °C; 361.4 °F
• Hydrophobicity(logP): 5.817

Safety Information

• German water hazard class: 1
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 90%; 95%
• Grade: technical grade
• Linear Formula: CH3(CH2)13CHOHCH2OH

DETAILS

Sigma Aldrich - 213748

Application
Reducing agent used to prepare silver nanocrystals from a dichlorobenzene solution containing oleyl amine as a surfactant.1
Packaging
50 g in poly bottle