dodecane-1,12-diol

• ChemBase ID: 109593
• Molecular Formular: C12H26O2
• Molecular Mass: 202.33364
• Monoisotopic Mass: 202.19328007
• SMILES: OCCCCCCCCCCCCO
• Canonical SMILES: OCCCCCCCCCCCCO
• InChI: InChI=1S/C12H26O2/c13-11-9-7-5-3-1-2-4-6-8-10-12-14/h13-14H,1-12H2
• InChIKey: GHLKSLMMWAKNBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dodecane-1,12-diol
• IUPAC Traditional name: 1,12-dodecanediol
• Synonyms: 1,12-DIHYDROXY DODECANE; Dodecamethylene glycol; 1,12-Dodecanediol; 1,12-Dihydroxydodecane; Dodecane-1,12-diol; 十二烷二醇; 1,12-十二烷二醇; 1,12-十二二醇

Database IDs

• CAS Number: 5675-51-4
• EC Number: 227-133-9
• MDL Number: MFCD00004755
• Beilstein Number: 1742760
• PubChem SID: 162096266; 24893656; 24867593
• PubChem CID: 79758

CALCULATED PROPERTIES

• Acid pKa: 16.843943
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.9251926
• LogD (pH = 7.4): 2.9251926
• Log P: 2.9251926
• Molar Refractivity: 60.8716 cm^3
• Polarizability: 24.070908 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 79-81 °C; 79-81 °C(lit.); 81-84°C
• Boiling Point: 188-190°C/12mm; 189 °C/12 mmHg(lit.)
• Flash Point: 176 °C; 348.8 °F

Safety Information

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

Product Information

• Purity: ≥98.0% (GC); 97%; 98%; 99%
• Grade: purum
• Linear Formula: HO(CH2)12OH

DETAILS

MP Biomedicals - 05211709

MP Biomedicals Rare Chemical collection

Sigma Aldrich - D221309

Packaging
25, 100 g in poly bottle