1-(dodecylsulfanyl)dodecane

• ChemBase ID: 147232
• Molecular Formular: C24H50S
• Molecular Mass: 370.7188
• Monoisotopic Mass: 370.3633226
• SMILES: CCCCCCCCCCCCSCCCCCCCCCCCC
• Canonical SMILES: CCCCCCCCCCCCSCCCCCCCCCCCC
• InChI: InChI=1S/C24H50S/c1-3-5-7-9-11-13-15-17-19-21-23-25-24-22-20-18-16-14-12-10-8-6-4-2/h3-24H2,1-2H3
• InChIKey: UPYPTOCXMIWHSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(dodecylsulfanyl)dodecane
• IUPAC Traditional name: 1-(dodecylsulfanyl)dodecane
• Synonyms: Dodecyl sulfide; n-Dodecyl sulfide; Di-n-dodecyl sulfide; 正十二烷基硫醚; 二十二烷基硫醚

Database IDs

• CAS Number: 2469-45-6
• EC Number: 219-587-1
• MDL Number: MFCD00008975
• Beilstein Number: 1777013
• PubChem SID: 162241423; 24893664
• PubChem CID: 72875

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 10.77692
• LogD (pH = 7.4): 10.77692
• Log P: 10.77692
• Molar Refractivity: 120.3533 cm^3
• Polarizability: 48.111946 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 22
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 38-40 °C(lit.); 38-42°C
• Boiling Point: 260-263 °C/4 mmHg(lit.); 260-263°C/4mm
• Flash Point: 113 °C; 235.4 °F

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• TSCA Listed: 是
• 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

Product Information

• Purity: 90+%; 93%
• Linear Formula: [CH3(CH2)11]2S

DETAILS

Sigma Aldrich - D222801

Packaging
25 g in glass bottle