8-sulfanyloctanoic acid

• ChemBase ID: 140874
• Molecular Formular: C8H16O2S
• Molecular Mass: 176.27644
• Monoisotopic Mass: 176.08710075
• SMILES: C(CCCC(=O)O)CCCS
• Canonical SMILES: SCCCCCCCC(=O)O
• InChI: InChI=1S/C8H16O2S/c9-8(10)6-4-2-1-3-5-7-11/h11H,1-7H2,(H,9,10)
• InChIKey: FYEMIKRWWMYBFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-sulfanyloctanoic acid
• IUPAC Traditional name: 8-sulfanyloctanoic acid
• Synonyms: 8-Thiooctanoic acid; MOA; 8-Mercaptooctanoic acid; 8-巯基辛酸

Database IDs

• CAS Number: 74328-61-3
• MDL Number: MFCD08705279
• PubChem SID: 162235112; 24885256
• PubChem CID: 156289

CALCULATED PROPERTIES

• Acid pKa: 5.0244303
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.9142051
• LogD (pH = 7.4): 0.16614465
• Log P: 2.5147243
• Molar Refractivity: 48.2329 cm^3
• Polarizability: 19.037233 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Density: 1.0326 g/mL at 25 °C
• Refractive Index: n20/D 1.4808

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: 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: -20°C

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C8H16O2S

DETAILS

Sigma Aldrich - 675075

Application
This compound is used to produce hydrophilic SAMs. The resulting monolayers which are terminated with carboxylic acids can be further functionalized1 to introduce more complex end groups. Can also be used to form a protective barrier monolayer to allow deposition of a passivating oxide layer.2
Other Notes
This product should be stored in the freezer, 0 to -20 °C
Packaging
1 g in glass bottle