octadecane-1,12-diol

• ChemBase ID: 109226
• Molecular Formular: C18H38O2
• Molecular Mass: 286.49312
• Monoisotopic Mass: 286.28718046
• SMILES: CCCCCCC(O)CCCCCCCCCCCO
• Canonical SMILES: CCCCCCC(CCCCCCCCCCCO)O
• InChI: InChI=1S/C18H38O2/c1-2-3-4-12-15-18(20)16-13-10-8-6-5-7-9-11-14-17-19/h18-20H,2-17H2,1H3
• InChIKey: KHLCTMQBMINUNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: octadecane-1,12-diol
• IUPAC Traditional name: octadecane-1,12-diol
• Synonyms: 1,12-DIHYDROXYOCTADECANE TECHNICAL GRADE; 1,12-Octadecanediol; 12-Hydroxystearyl alcohol

Database IDs

• CAS Number: 2726-73-0
• EC Number: 220-342-6
• MDL Number: MFCD00046709
• PubChem SID: 24895647; 162094923
• PubChem CID: 95421

CALCULATED PROPERTIES

• Acid pKa: 16.843943
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 5.642565
• LogD (pH = 7.4): 5.642565
• Log P: 5.642565
• Molar Refractivity: 88.2184 cm^3
• Polarizability: 35.138275 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 16
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

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

Product Information

• Purity: ≥99%
• Grade: TECHNICAL

DETAILS

MP Biomedicals - 05210274

MP Biomedicals Rare Chemical collection

Sigma Aldrich - H4629

Preparation Note
Prepared from ricinoleic acid