pentane-1,5-dithiol

• ChemBase ID: 88798
• Molecular Formular: C5H12S2
• Molecular Mass: 136.27878
• Monoisotopic Mass: 136.03804238
• SMILES: SCCCCCS
• Canonical SMILES: SCCCCCS
• InChI: InChI=1S/C5H12S2/c6-4-2-1-3-5-7/h6-7H,1-5H2
• InChIKey: KMTUBAIXCBHPIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pentane-1,5-dithiol
• IUPAC Traditional name: pentane-1,5-dithiol
• Synonyms: 1,5-DIMERCAPTOPENTANE; 1,5-Pentanedithiol; Pentamethylene dimercaptan; Pentane-1,5-dithiol; 五亚甲基二硫醇; 1,5-戊二硫醇

Database IDs

• CAS Number: 928-98-3
• EC Number: 213-194-9
• MDL Number: MFCD00004908
• Beilstein Number: 1732335
• PubChem SID: 24887082; 162075704; 24854567; 24902035
• PubChem CID: 70236

CALCULATED PROPERTIES

• Acid pKa: 9.89979
• H Acceptors: 0
• H Donor: 2
• LogD (pH = 5.5): 2.3159347
• LogD (pH = 7.4): 2.3146768
• Log P: 2.3159509
• Molar Refractivity: 40.7218 cm^3
• Polarizability: 16.05862 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 216-218°C; -72 °C(lit.); -72°C
• Boiling Point: 107-108 °C/15 mmHg(lit.); 216-218°C
• Flash Point: 203 °F; 95 °C; 95°C; 95°C(203°F)
• Density: 1.016; 1.016 g/mL at 25 °C(lit.)
• Refractive Index: 1.5194; n20/D 1.519; n20/D 1.519(lit.)

Safety Information

• Storage Warning: Irritant/Stench
• European Hazard Symbols: X
• UN Number: UN3334
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: III
• Risk Statements: 20/22
• Safety Statements: 9-36
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H302-H332
• GHS Precautionary statements: P280F-P403
• Personal Protective Equipment: Eyeshields, Gloves; Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥95.0% (GC); 96%
• Grade: purum
• Linear Formula: HS(CH2)5SH

DETAILS

MP Biomedicals - 05209034

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 242551

Packaging
5 g in glass bottle