hexadecane-1-thiol

• ChemBase ID: 107592
• Molecular Formular: C16H34S
• Molecular Mass: 258.50616
• Monoisotopic Mass: 258.23812209
• SMILES: CCCCCCCCCCCCCCCCS
• Canonical SMILES: CCCCCCCCCCCCCCCCS
• InChI: InChI=1S/C16H34S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h17H,2-16H2,1H3
• InChIKey: ORTRWBYBJVGVQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: hexadecane-1-thiol
• IUPAC Traditional name: 1-hexadecanethiol
• Synonyms: Cetyl mercaptan; Hexadecyl mercaptan; Mercaptan C16; 1-Hexadecanethiol; CETYL MERCAPTAN; n-Hexadecyl mercaptan; 十六烷基硫醇; 十六硫醇; 正十六硫醇; 1-十六烷硫醇; 1-十六硫醇

Database IDs

• CAS Number: 2917-26-2
• EC Number: 220-846-6
• MDL Number: MFCD00011677
• Beilstein Number: 1748495
• PubChem SID: 24874118; 24895801; 24885217; 162094010
• PubChem CID: 18015

CALCULATED PROPERTIES

• Acid pKa: 10.200824
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 7.391507
• LogD (pH = 7.4): 7.390878
• Log P: 7.3915153
• Molar Refractivity: 83.3755 cm^3
• Polarizability: 33.330124 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 18-20 °C(lit.); 18-20°C; 19-23°C; 20-24 °C
• Boiling Point: 184-191 °C/7 mmHg(lit.); 334°C
• Flash Point: 102 °C; 135°C(275°F); 215.6 °F
• Density: 0.84 g/mL at 25 °C(lit.); 0.840 g/ml; 0.846
• Refractive Index: 1.4625; n20/D 1.462(lit.); n20/D 1.464
• Transition Temperature: solidification point 15-18 °C(lit.)

Safety Information

• Storage Warning: Air Sensitive
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36
• Safety Statements: 26
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H319-H413
• GHS Precautionary statements: 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: ≥95.0% (GC); 92%; 97% (dry wt.), may cont. up to 4% water; 99%
• Grade: technical grade
• Linear Formula: CH3(CH2)15SH

DETAILS

MP Biomedicals - 05204274

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 52270

Packaging
100, 500 mL in glass bottle

Sigma Aldrich - 674516

Application
Used to prepare thiol-functionalized 1.5 nm gold nanoparticles via a ligand exchange process with triphenylphosphine-stabilized nanoparticles.1 Used in the formation of hydrophobic SAMs. Due to the length of the alkane chain, the resulting monolayer is highly ordered.2
Packaging
500 mg in glass bottle