decane-1-thiol

• ChemBase ID: 5252
• Molecular Formular: C10H22S
• Molecular Mass: 174.34668
• Monoisotopic Mass: 174.1442217
• SMILES: CCCCCCCCCCS
• Canonical SMILES: CCCCCCCCCCS
• InChI: InChI=1S/C10H22S/c1-2-3-4-5-6-7-8-9-10-11/h11H,2-10H2,1H3
• InChIKey: VTXVGVNLYGSIAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: decane-1-thiol
• IUPAC Traditional name: 1-decanethiol
• Synonyms: DT; Mercaptan C10; 1-Decanethiol; 1-DECANETHIOL; DECANE-1-THIOL; Decyl mercaptan; 1-Mercaptodecane; Decane-1-thiol 96%; n-Decyl mercaptan; 正癸硫醇; 癸硫醇; 1-癸硫醇

Database IDs

• CAS Number: 143-10-2
• EC Number: 205-584-2
• MDL Number: MFCD00004884
• Beilstein Number: 1735223
• PubChem SID: 99444082; 160968681; 24893492
• PubChem CID: 8917

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.200824
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 4.7240953
• LogD (pH = 7.4): 4.7234664
• Log P: 4.7241035
• Molar Refractivity: 55.7695 cm^3
• Polarizability: 22.248394 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 6.24
• LOG S: -4.75
• Solubility (Water): 3.08e-03 g/l

PROPERTIES

Physical Property

• Melting Point: -26 °C(lit.); -26°C; -26°C
• Boiling Point: 114 °C/13 mmHg(lit.); 114°C/13mm; 237°C; 240.6°C
• Flash Point: 208.4 °F; 98 °C; 98°C; 98°C(208°F)
• Density: 0.824 g/mL at 25 °C(lit.); 0.841 g/ml; 0.843
• Refractive Index: 1.4565; n20/D 1.457(lit.); n20/D 1.458(lit.)

Safety Information

• Storage Warning: Air Sensitive; Irritant/Corrosive/Stench/Air Sensitive/Keep Cold/Store under Argon
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38; 37-41; R:36/37/38
• Safety Statements: 26-36; 26-39; S:20-25-26-37/39
• TSCA Listed: 是
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335; H318-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P280I-P305+P351+P338-P337+P313
• 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: 96%; 99%
• Linear Formula: CH3(CH2)9SH

DETAILS

MP Biomedicals - 05202880

MP Biomedicals Rare Chemical collection

DrugBank - DB07611

Drug information: experimental

Sigma Aldrich - 705233

Packaging
1 g in glass bottle

Sigma Aldrich - D1602

Application
Can be used to improve charge injection by creating a monolayer of this material on gold source-drain electrode surfaces for field-effect transistors (FETs).1
Packaging
50 mL in glass bottle