dodecane-1,2-diol

• ChemBase ID: 148407
• Molecular Formular: C12H26O2
• Molecular Mass: 202.33364
• Monoisotopic Mass: 202.19328007
• SMILES: CCCCCCCCCCC(CO)O
• Canonical SMILES: CCCCCCCCCCC(CO)O
• InChI: InChI=1S/C12H26O2/c1-2-3-4-5-6-7-8-9-10-12(14)11-13/h12-14H,2-11H2,1H3
• InChIKey: ZITKDVFRMRXIJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dodecane-1,2-diol
• IUPAC Traditional name: dodecane-1,2-diol
• Synonyms: 1,2-Dodecanediol; Dodecane-1,2-diol; 1,2-十二烷二醇

Database IDs

• CAS Number: 1119-87-5
• EC Number: 214-289-8
• MDL Number: MFCD00004726
• Beilstein Number: 1700179
• PubChem SID: 162242583; 24852795
• PubChem CID: 92866

CALCULATED PROPERTIES

• Acid pKa: 14.269168
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.2869678
• LogD (pH = 7.4): 3.2869675
• Log P: 3.2869678
• Molar Refractivity: 60.3044 cm^3
• Polarizability: 24.070908 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 56-60 °C(lit.)

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+%
• Linear Formula: CH3(CH2)9CH(OH)CH2OH

DETAILS

Sigma Aldrich - 213721

Packaging
50, 250 g in poly bottle