tetradecane-1,14-diol

• ChemBase ID: 75142
• Molecular Formular: C14H30O2
• Molecular Mass: 230.3868
• Monoisotopic Mass: 230.2245802
• SMILES: OCCCCCCCCCCCCCCO
• Canonical SMILES: OCCCCCCCCCCCCCCO
• InChI: InChI=1S/C14H30O2/c15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16/h15-16H,1-14H2
• InChIKey: XLKZJJVNBQCVIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tetradecane-1,14-diol
• IUPAC Traditional name: 1,14-tetradecanediol
• Synonyms: 1,14-Tetradecanediol; TETRA DECAMETHYLENE GLYCOL; Tetradecamethylene glycol; 1,14-Tetradecanediol; 1,14-十四烷二醇; 1,14-十四碳二醇

Database IDs

• CAS Number: 19812-64-7
• EC Number: 243-341-2
• MDL Number: MFCD00004758
• Beilstein Number: 1701583
• PubChem SID: 162040060; 24858008
• PubChem CID: 88261

CALCULATED PROPERTIES

• Acid pKa: 16.843943
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.8143299
• LogD (pH = 7.4): 3.8143299
• Log P: 3.8143299
• Molar Refractivity: 70.0736 cm^3
• Polarizability: 27.75881 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 85-90 °C; 85-90 °C(lit.)
• Vapor Pressure: 9 mmHg ( 200 °C)

Safety Information

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

Product Information

• Purity: ≥98.0% (GC); 97%
• Grade: purum
• Linear Formula: HO(CH2)14OH

DETAILS

MP Biomedicals - 05222478

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 299014

Packaging
100 mg in glass bottle