16-[(16-hydroxyhexadecyl)disulfanyl]hexadecan-1-ol

• ChemBase ID: 141434
• Molecular Formular: C32H66O2S2
• Molecular Mass: 546.99524
• Monoisotopic Mass: 546.45042335
• SMILES: C(CCCCCCCCSSCCCCCCCCCCCCCCCCO)CCCCCCCO
• Canonical SMILES: OCCCCCCCCCCCCCCCCSSCCCCCCCCCCCCCCCCO
• InChI: InChI=1S/C32H66O2S2/c33-29-25-21-17-13-9-5-1-3-7-11-15-19-23-27-31-35-36-32-28-24-20-16-12-8-4-2-6-10-14-18-22-26-30-34/h33-34H,1-32H2
• InChIKey: ZHTKKUFQSKSIKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 16-[(16-hydroxyhexadecyl)disulfanyl]hexadecan-1-ol
• IUPAC Traditional name: 16-[(16-hydroxyhexadecyl)disulfanyl]hexadecan-1-ol
• Synonyms: Bis(16-Hydroxyhexadecyl) disulfide; 双(16-羟基十六烷基)二硫化物

Database IDs

• CAS Number: 112141-28-3
• MDL Number: MFCD11045338
• PubChem SID: 162235668
• PubChem CID: 57346764

CALCULATED PROPERTIES

• Acid pKa: 16.843943
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 11.742696
• LogD (pH = 7.4): 11.742696
• Log P: 11.742696
• Molar Refractivity: 169.1202 cm^3
• Polarizability: 67.126076 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 33
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 93-97 °C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: 99%
• Empirical Formula (Hill Notation): C32H66O2S2

DETAILS

Sigma Aldrich - 674478

Packaging
100 mg in glass bottle