11-[(11-hydroxyundecyl)disulfanyl]undecan-1-ol

• ChemBase ID: 140354
• Molecular Formular: C22H46O2S2
• Molecular Mass: 406.72944
• Monoisotopic Mass: 406.29392271
• SMILES: C(CCCCCO)CCCCCSSCCCCCCCCCCCO
• Canonical SMILES: OCCCCCCCCCCCSSCCCCCCCCCCCO
• InChI: InChI=1S/C22H46O2S2/c23-19-15-11-7-3-1-5-9-13-17-21-25-26-22-18-14-10-6-2-4-8-12-16-20-24/h23-24H,1-22H2
• InChIKey: QDDVALINJKRSDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 11-[(11-hydroxyundecyl)disulfanyl]undecan-1-ol
• IUPAC Traditional name: 11-[(11-hydroxyundecyl)disulfanyl]undecan-1-ol
• Synonyms: Bis(11-hydroxyundecyl) disulfide; 双(11-羟基十一烷基)二硫化物

Database IDs

• CAS Number: 119438-02-7
• MDL Number: MFCD09038431
• PubChem SID: 24885209; 162234598
• PubChem CID: 15327845

CALCULATED PROPERTIES

• Acid pKa: 16.843943
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 7.2970095
• LogD (pH = 7.4): 7.2970095
• Log P: 7.2970095
• Molar Refractivity: 123.1102 cm^3
• Polarizability: 48.671604 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 23
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 80-84 °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): C22H46O2S2

DETAILS

Sigma Aldrich - 674257

Packaging
250 mg in glass bottle