nonane-1-thiol

• ChemBase ID: 140355
• Molecular Formular: C9H20S
• Molecular Mass: 160.3201
• Monoisotopic Mass: 160.12857164
• SMILES: CCCCCCCCCS
• Canonical SMILES: CCCCCCCCCS
• InChI: InChI=1S/C9H20S/c1-2-3-4-5-6-7-8-9-10/h10H,2-9H2,1H3
• InChIKey: ZVEZMVFBMOOHAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: nonane-1-thiol
• IUPAC Traditional name: 1-nonanethiol
• Synonyms: n-Nonyl mercaptan; 1-Nonyl mercaptan; Mercaptan C9; 1-Nonanethiol; 壬硫醇; 1-壬硫醇

Database IDs

• CAS Number: 1455-21-6
• EC Number: 215-936-7
• MDL Number: MFCD00004913
• Beilstein Number: 1733631
• PubChem SID: 162234599; 24897625
• PubChem CID: 15077

CALCULATED PROPERTIES

• Acid pKa: 10.200824
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 4.2795267
• LogD (pH = 7.4): 4.278898
• Log P: 4.279535
• Molar Refractivity: 51.1685 cm^3
• Polarizability: 20.401493 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 219-220°C; 220 °C(lit.)
• Flash Point: 174.2 °F; 79 °C; 79°C(174°F)
• Density: 0.842; 0.842 g/mL at 25 °C(lit.); 0.85 g/mL at 20 °C
• Refractive Index: 1.4548; n20/D 1.455; n20/D 1.455(lit.)

Safety Information

• Storage Warning: Air Sensitive
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38; 36/38
• Safety Statements: 23-26-28; 23-26-37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H227; H315-H319-H335
• GHS Precautionary statements: P210-P305+P351+P338-P302+P352-P321-P403+P235-P501A; P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥95% (GC); 95%; 98%; 99%
• Grade: technical
• Linear Formula: CH3(CH2)8SH

DETAILS

Sigma Aldrich - 674273

Packaging
250 mg in glass bottle

Sigma Aldrich - N31400

Packaging
5 g in glass bottle