dodecane-1-thiol

• ChemBase ID: 109053
• Molecular Formular: C12H26S
• Molecular Mass: 202.39984
• Monoisotopic Mass: 202.17552183
• SMILES: CCCCCCCCCCCCS
• Canonical SMILES: CCCCCCCCCCCCS
• InChI: InChI=1S/C12H26S/c1-2-3-4-5-6-7-8-9-10-11-12-13/h13H,2-12H2,1H3
• InChIKey: WNAHIZMDSQCWRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dodecane-1-thiol
• IUPAC Traditional name: dodecyl mercaptan
• Synonyms: NDM; n-Dodecyl mercaptan; Dodecyl mercaptan; Lauryl mercaptan; Mercaptan C12; 1-Dodecanethiol; n-DODECANETHIOL; tert-DODECYL MERCAPTAN; 1-巯基代十二烷; 十二硫醇; 月桂硫醇; 正十二硫醇; 1-十二硫醇; 1-十二烷硫醇

Database IDs

• CAS Number: 112-55-0; 25103-58-6
• EC Number: 203-984-1
• MDL Number: MFCD00004885
• Beilstein Number: 969337
• PubChem SID: 24870727; 162094946
• PubChem CID: 8195

CALCULATED PROPERTIES

• Acid pKa: 10.200824
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 5.6132326
• LogD (pH = 7.4): 5.6126037
• Log P: 5.6132407
• Molar Refractivity: 64.9715 cm^3
• Polarizability: 25.942255 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: -17°C; -46°C; -7°C
• Boiling Point: 220°C; 266-283 °C(lit.); 276-278°C
• Flash Point: 120 °C; 133°C(271°F); 248 °F
• Density: 0.845; 0.845 g/ml; 0.845 g/mL at 25 °C(lit.); 0.86 g/ml
• Refractive Index: 1.4601; n20/D 1.459; n20/D 1.459(lit.); n20/D 1.460
• Vapor Density: 7 (vs air)

Safety Information

• Storage Warning: Air Sensitive
• RTECS: JR3150000; JR3155000
• European Hazard Symbols: Corrosive (C); Nature polluting (N); Irritant (Xi); Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 34-50/53; 36/37/38-43-52/53; R:22; R:36/37/38
• Safety Statements: 24-26-37-61; 26-36/37/39-45-60-61; S:20-25-26-37/39; S:36/37/39
• TSCA Listed: 是
• GHS Pictograms: GHS05; GHS07; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H314-H410; H315-H319-H317-H335-H402-H412
• GHS Precautionary statements: P273-P280-P305 + P351 + P338-P310-P501; P280G-P262-P273-P305+P351+P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: ≥97.0% (GC); ≥98%; ≥98% (GC); 98%
• Grade: purum
• Linear Formula: CH3(CH2)11SH

DETAILS

MP Biomedicals - 05209642

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 471364

Application
This molecule is used for the production of hydrophobic SAMs. It can also be used in mixed SAMs to give a hydrophobic background and act as a spacer to move other functional groups or domains farther apart.1
Packaging
100, 500 mL in glass bottle
18 L in steel drum
2 L in glass bottle
Legal Information
Product of Arkema Inc.

Sigma Aldrich - 44130

Other Notes
For the regeneration of native proteins from mercuribenzoate1