nonane-1,9-dithiol

• ChemBase ID: 107244
• Molecular Formular: C9H20S2
• Molecular Mass: 192.3851
• Monoisotopic Mass: 192.10064264
• SMILES: SCCCCCCCCCS
• Canonical SMILES: SCCCCCCCCCS
• InChI: InChI=1S/C9H20S2/c10-8-6-4-2-1-3-5-7-9-11/h10-11H,1-9H2
• InChIKey: GJRCLMJHPWCJEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: nonane-1,9-dithiol
• IUPAC Traditional name: nonane-1,9-dithiol
• Synonyms: 1,9-DIMERCAPTONONANE; 1,9-Dimercaptononane; 1,9-Nonanedithiol; Nonamethylene dimercaptan; 1,9-二巯基壬烷; 1,9-壬二硫醇

Database IDs

• CAS Number: 3489-28-9
• EC Number: 222-482-3
• MDL Number: MFCD00004914
• Beilstein Number: 1737568
• PubChem SID: 24901754; 24897608; 162094554
• PubChem CID: 248488
• FEMA ID: 3513
• Council of Europe Number: 11558
• Flavis Number: 12.069

CALCULATED PROPERTIES

• Acid pKa: 9.899794
• H Acceptors: 0
• H Donor: 2
• LogD (pH = 5.5): 4.094209
• LogD (pH = 7.4): 4.0929513
• Log P: 4.0942254
• Molar Refractivity: 59.1258 cm^3
• Polarizability: 23.441988 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 284 °C(lit.); 351-352°C
• Flash Point: >100°C(212°F); 102 °C; 215.6 °F
• Density: 0.952 g/mL at 25 °C(lit.); 0.953
• Refractive Index: 1.4999; n20/D 1.4999(lit.)
• Organoleptic: meaty; sulfurous

Safety Information

• Storage Warning: Air Sensitive
• European Hazard Symbols: X; Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 21/22-36/38; 36/37/38
• Safety Statements: 26-36/37; 26-37/39
• TSCA Listed: 是
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H301-H311-H315-H319; H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P280-P301+P310-P305+P351+P338-P361-P405-P501A
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Pharmacology Properties

• Allergens: no known allergens, no known allergens

Product Information

• Purity: ≥95%; 95%; 97%
• Grade: Kosher
• Linear Formula: HS(CH2)9SH

DETAILS

MP Biomedicals - 05203035

MP Biomedicals Rare Chemical collection

Sigma Aldrich - W351318

Packaging
1 kg in glass bottle
1 sample in glass bottle
25, 100 g in glass bottle
Application
Possible uses: mushroom, meat, chicken, cereal, cucumber.1
Biochem/physiol Actions
Odor at 0.10%: waxy, sulfurous, metallic, vegetative.1
Taste @ 1 ppm: waxy, mushroom, vegetative with cucumber-like nuances.1

Sigma Aldrich - N29805

Packaging
5, 25 g in glass bottle