3,6,9,12,15-pentaoxaheptadecane-1,17-dithiol

• ChemBase ID: 144217
• Molecular Formular: C12H26O5S2
• Molecular Mass: 314.46184
• Monoisotopic Mass: 314.12216593
• SMILES: C(COCCOCCS)OCCOCCOCCS
• Canonical SMILES: SCCOCCOCCOCCOCCOCCS
• InChI: InChI=1S/C12H26O5S2/c18-11-9-16-7-5-14-3-1-13-2-4-15-6-8-17-10-12-19/h18-19H,1-12H2
• InChIKey: DMHSDYYORJTHAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,6,9,12,15-pentaoxaheptadecane-1,17-dithiol
• IUPAC Traditional name: 3,6,9,12,15-pentaoxaheptadecane-1,17-dithiol
• Synonyms: 3,6,9,12,15-Pentaoxaheptadecane-1,17-dithiol; Tetraethylene glycol di(ethanediol); Hexa(ethylene glycol) dithiol; 3,6,9,12,15-五氧十七烷－1，17-二硫醇; 四乙二醇二（乙二醇）; 六(乙二醇)二硫

Database IDs

• CAS Number: 89141-22-0
• MDL Number: MFCD18632582
• PubChem SID: 162238434
• PubChem CID: 13128509

CALCULATED PROPERTIES

• Acid pKa: 9.666201
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.7473398
• LogD (pH = 7.4): 0.7451869
• Log P: 0.74736726
• Molar Refractivity: 82.1363 cm^3
• Polarizability: 32.45769 Å^3
• Polar Surface Area: 46.15 Å^2
• Rotatable Bonds: 16
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: >110 °C; >230 °F
• Density: 1.113 g/mL at 25 °C
• Refractive Index: n20/D 1.495

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
• Storage Temperature: 2-8°C

Product Information

• Purity: >97%
• Empirical Formula (Hill Notation): C12H26O5S2

DETAILS

Sigma Aldrich - 734616

Packaging
500 mg in glass bottle