1-(undecyldisulfanyl)undecane

• ChemBase ID: 140357
• Molecular Formular: C22H46S2
• Molecular Mass: 374.73064
• Monoisotopic Mass: 374.30409347
• SMILES: CCCCCCCCCCCSSCCCCCCCCCCC
• Canonical SMILES: CCCCCCCCCCCSSCCCCCCCCCCC
• InChI: InChI=1S/C22H46S2/c1-3-5-7-9-11-13-15-17-19-21-23-24-22-20-18-16-14-12-10-8-6-4-2/h3-22H2,1-2H3
• InChIKey: BMMUJKMHJWGHJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(undecyldisulfanyl)undecane
• IUPAC Traditional name: 1-(undecyldisulfanyl)undecane
• Synonyms: Diundecyl disulfide; 双十一烷基二硫化物

Database IDs

• CAS Number: 79458-27-8
• MDL Number: MFCD00026550
• PubChem SID: 162234601
• PubChem CID: 292852

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 10.170366
• LogD (pH = 7.4): 10.170366
• Log P: 10.170366
• Molar Refractivity: 119.2528 cm^3
• Polarizability: 47.504684 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 21
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 31-35 °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): C22H46S2

DETAILS

Sigma Aldrich - 674303

Packaging
250 mg in glass bottle