hexadecane-1,16-dithiol

• ChemBase ID: 141417
• Molecular Formular: C16H34S2
• Molecular Mass: 290.57116
• Monoisotopic Mass: 290.21019309
• SMILES: C(CCCCCCCCS)CCCCCCCS
• Canonical SMILES: SCCCCCCCCCCCCCCCCS
• InChI: InChI=1S/C16H34S2/c17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18/h17-18H,1-16H2
• InChIKey: JSRUFBZERGYUAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: hexadecane-1,16-dithiol
• IUPAC Traditional name: hexadecane-1,16-dithiol
• Synonyms: 1,16-Hexadecanedithiol; 1,16-十六烷二硫醇

Database IDs

• CAS Number: 79028-45-8
• MDL Number: MFCD09836218
• PubChem SID: 162235651
• PubChem CID: 12872692

CALCULATED PROPERTIES

• Acid pKa: 9.899794
• H Acceptors: 0
• H Donor: 2
• LogD (pH = 5.5): 7.20619
• LogD (pH = 7.4): 7.204932
• Log P: 7.2062063
• Molar Refractivity: 91.3328 cm^3
• Polarizability: 36.367443 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 48-52 °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): C16H34S2

DETAILS

Sigma Aldrich - 674400

Application
Long chain dithiol for SAMs in sensors.1
Packaging
100 mg in glass bottle