tetradecane-1,2-diol

• ChemBase ID: 146139
• Molecular Formular: C14H30O2
• Molecular Mass: 230.3868
• Monoisotopic Mass: 230.2245802
• SMILES: CCCCCCCCCCCCC(CO)O
• Canonical SMILES: CCCCCCCCCCCCC(CO)O
• InChI: InChI=1S/C14H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-14(16)13-15/h14-16H,2-13H2,1H3
• InChIKey: DWANEFRJKWXRSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tetradecane-1,2-diol
• IUPAC Traditional name: tetradecane-1,2-diol
• Synonyms: 1,2-Tetradecanediol; 1,2-十四碳二醇

Database IDs

• CAS Number: 21129-09-9
• EC Number: 244-228-0
• MDL Number: MFCD00009986
• Beilstein Number: 1748243
• PubChem SID: 24855731; 162240338
• PubChem CID: 89436

CALCULATED PROPERTIES

• Acid pKa: 14.269168
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 4.176105
• LogD (pH = 7.4): 4.176105
• Log P: 4.176105
• Molar Refractivity: 69.5064 cm^3
• Polarizability: 27.75881 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 62-64 °C(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 90%
• Grade: technical grade
• Linear Formula: CH3(CH2)11CH(OH)CH2OH

DETAILS

Sigma Aldrich - 260290

Packaging
100 g in glass bottle