octadecane-1-thiol

• ChemBase ID: 107642
• Molecular Formular: C18H38S
• Molecular Mass: 286.55932
• Monoisotopic Mass: 286.26942222
• SMILES: CCCCCCCCCCCCCCCCCCS
• Canonical SMILES: CCCCCCCCCCCCCCCCCCS
• InChI: InChI=1S/C18H38S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h19H,2-18H2,1H3
• InChIKey: QJAOYSPHSNGHNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: octadecane-1-thiol
• IUPAC Traditional name: 1-octadecanethiol
• Synonyms: Mercaptan C18; Octadecyl mercaptan; 1-Octadecanethiol; 1-Octadecanethiol; Stearyl mercaptan; OCTADECYL MERCAPTAN; 1-Octadecanethiol solution; NanoThinks™ 18; n-Octadecyl mercaptan; 十八硫醇; 正十八硫醇; 1-十八硫醇; 1-十八硫醇 溶液

Database IDs

• CAS Number: 2885-00-9
• EC Number: 200-578-6; 220-744-1
• MDL Number: MFCD00004886
• Beilstein Number: 1811934
• PubChem SID: 162093756; 24897952; 24886712; 24884574
• PubChem CID: 17905

CALCULATED PROPERTIES

• Acid pKa: 10.200824
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 8.280644
• LogD (pH = 7.4): 8.280016
• Log P: 8.280653
• Molar Refractivity: 92.5775 cm^3
• Polarizability: 37.0241 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 16
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 30-33 °C(lit.); 30-33°C
• Boiling Point: 180°C/5mm; 204-210 °C/11 mmHg(lit.)
• Flash Point: 12 °C; 185 °C; 185°C(365°F); 365 °F; 53.6 °F
• Density: 0.788 g/mL at 25 °C; 0.847; 0.847 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.3610

Safety Information

• European Hazard Symbols: Flammable (F); Irritant (Xi)
• UN Number: 1170
• German water hazard class: 1; 3
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 11; 36/37/38
• Safety Statements: 26-36; 26-37; 7-16
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Danger; Warning
• GHS Hazard statements: H225; H315-H319-H335
• GHS Precautionary statements: P210; P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves; Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1170 3/PG 2

Product Information

• Purity: ≥95.0% (GC); 96%; 98%
• Concentration: 5 mM in ethanol
• Grade: purum
• Linear Formula: CH3(CH2)17SH
• Empirical Formula (Hill Notation): C18H38S

DETAILS

MP Biomedicals - 05204432

MP Biomedicals Rare Chemical collection

Sigma Aldrich - O1858

Packaging
25, 100 mL in glass bottle

Sigma Aldrich - 662194

Legal Information
NanoThinks is a trademark of Sigma-Aldrich Co. LLC

Sigma Aldrich - 74731

Analysis Note
may contain precipitation in melt