6-(acetylsulfanyl)hexanoic acid

• ChemBase ID: 149406
• Molecular Formular: C8H14O3S
• Molecular Mass: 190.25996
• Monoisotopic Mass: 190.06636531
• SMILES: CC(=O)SCCCCCC(=O)O
• Canonical SMILES: OC(=O)CCCCCSC(=O)C
• InChI: InChI=1S/C8H14O3S/c1-7(9)12-6-4-2-3-5-8(10)11/h2-6H2,1H3,(H,10,11)
• InChIKey: PIFIISOIFYMVLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(acetylsulfanyl)hexanoic acid
• IUPAC Traditional name: 6-(acetylsulfanyl)hexanoic acid
• Synonyms: 6-Acetylthiohexanoic acid; 6-乙酰基硫代己酸

Database IDs

• CAS Number: 80441-57-2
• MDL Number: MFCD03427073
• PubChem SID: 162243571; 24878832
• PubChem CID: 4604910

CALCULATED PROPERTIES

• Acid pKa: 4.4254417
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.3580377
• LogD (pH = 7.4): -1.4020654
• Log P: 1.4661945
• Molar Refractivity: 48.4987 cm^3
• Polarizability: 19.192755 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Density: 1.144 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.491(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• 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

Product Information

• Purity: 97%
• Linear Formula: CH3COS(CH2)5CO2H

DETAILS

Sigma Aldrich - 545554

Packaging
5 g in glass bottle