1-(hexadecyldisulfanyl)hexadecane

• ChemBase ID: 141418
• Molecular Formular: C32H66S2
• Molecular Mass: 514.99644
• Monoisotopic Mass: 514.46059411
• SMILES: CCCCCCCCCCCCCCCCSSCCCCCCCCCCCCCCCC
• Canonical SMILES: CCCCCCCCCCCCCCCCSSCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C32H66S2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-32H2,1-2H3
• InChIKey: GUBWMRCVCQFLOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(hexadecyldisulfanyl)hexadecane
• IUPAC Traditional name: 1-(hexadecyldisulfanyl)hexadecane
• Synonyms: Dihexadecyl disulfide; 双十六烷基二硫化物

Database IDs

• CAS Number: 1561-75-7
• EC Number: 216-338-9
• MDL Number: MFCD00039872
• PubChem SID: 162235652
• PubChem CID: 73798

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 14.616054
• LogD (pH = 7.4): 14.616054
• Log P: 14.616054
• Molar Refractivity: 165.2628 cm^3
• Polarizability: 65.973724 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 31
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 53-56 °C
• Flash Point: >110 °C; >230 °F

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): C32H66S2

DETAILS

Sigma Aldrich - 674419

Packaging
500 mg in glass bottle