Cas no 80441-57-2 (Hexanoic acid, 6-(acetylthio)-)

Hexanoic acid, 6-(acetylthio)-, is a sulfur-containing derivative of hexanoic acid, characterized by the presence of an acetylthio functional group at the sixth carbon position. This compound is of interest in organic synthesis and biochemical research due to its reactive thioester moiety, which facilitates acyl transfer reactions. Its structural features make it a useful intermediate in the preparation of thiol-containing compounds and modified fatty acids. The acetylthio group enhances solubility in organic solvents, improving its utility in synthetic applications. Careful handling is recommended due to potential reactivity under certain conditions. This compound is primarily employed in specialized chemical and pharmaceutical research contexts.
Hexanoic acid, 6-(acetylthio)- structure
80441-57-2 structure
Product Name:Hexanoic acid, 6-(acetylthio)-
CAS No:80441-57-2
MF:C8H14O3S
MW:190.259961605072
MDL:MFCD03427073
CID:705628
PubChem ID:24878832
Update Time:2025-06-08

Hexanoic acid, 6-(acetylthio)- Chemical and Physical Properties

Names and Identifiers

    • Hexanoic acid, 6-(acetylthio)-
    • 6-Acetylthiohexanoic acid
    • 6-(acetylthio)hexanoic acid
    • 6-acetylmercaptohexanoic acid
    • 6-acetylsulfanylhexanoic acid
    • 6-ACETYLTHIOHEXANOIC ACID 97
    • AcS(CH2)5-COOH
    • 6-(Acetylthio)hexanoic acid (ACI)
    • 6-ACETYLTHIOHEXANOIC ACID 97
    • 6-Acetylthiohexanoic acid 97%
    • PIFIISOIFYMVLS-UHFFFAOYSA-N
    • 80441-57-2
    • SCHEMBL3330553
    • DB-113864
    • 6-Acetylthiohexanoic acid, 97%
    • MDL： MFCD03427073
    • Inchi： 1S/C8H14O3S/c1-7(9)12-6-4-2-3-5-8(10)11/h2-6H2,1H3,(H,10,11)
    • InChI Key： PIFIISOIFYMVLS-UHFFFAOYSA-N
    • SMILES： C(O)(=O)CCCCCSC(C)=O

Computed Properties

  • Exact Mass: 190.06600
  • Monoisotopic Mass: 190.06636548g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 3
  • Heavy Atom Count: 11
  • Rotatable Bond Count: 6
  • Complexity: 143
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Surface Charge: 0
  • Tautomer Count: 6
  • XLogP3: 1.1
  • Topological Polar Surface Area: 79.7?2

Experimental Properties

  • Color/Form: Not determined
  • Density: 1.144?g/mL?at 25?°C(lit.)
  • Boiling Point: 319.3±25.0 °C(Predicted)
  • Flash Point: >230?°F
  • Refractive Index: n20/D 1.491(lit.)
  • PSA: 79.67000
  • LogP: 1.91110
  • Solubility: Not determined
  • pka: 4.73±0.10(Predicted)

Hexanoic acid, 6-(acetylthio)- Security Information

  • Symbol: GHS07
  • Signal Word：Warning
  • Hazard Statement： H315-H319-H335
  • Warning Statement： P261-P305+P351+P338
  • Hazardous Material transportation number：UN 3334
  • WGK Germany：3
  • Hazard Category Code： 36/37/38
  • Safety Instruction： S26; S36
  • Hazardous Material Identification： Xi
  • Risk Phrases：R36/37/38

Hexanoic acid, 6-(acetylthio)- Customs Data

  • HS CODE：2930909090
  • Customs Data：

    China Customs Code:

    2930909090

    Overview:

    2930909090. Other organic sulfur compounds. VAT:17.0%. Tax refund rate:13.0%. Regulatory conditions:nothing. MFN tariff:6.5%. general tariff:30.0%

    Declaration elements:

    Product Name, component content, use to

    Summary:

    2930909090. other organo-sulphur compounds. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:30.0%

Hexanoic acid, 6-(acetylthio)- Pricemore >>

Related Categories No. Product Name Cas No. Purity Specification Price update time Inquiry
XI GE MA AO DE LI QI （ SHANG HAI ） MAO YI Co., Ltd.
545554-5G
Hexanoic acid, 6-(acetylthio)-
 80441-57-2 97%
5G
 ￥2374.83 2022-02-24
Cooke Chemical
S091179-5g
6-Acetylthiohexanoic acid
 80441-57-2 97%
5g
 RMB 1951.54 2023-09-07

Hexanoic acid, 6-(acetylthio)- Production Method

Production Method 1

Reaction Conditions
1.1 Solvents: Dimethylformamide ;  rt; 1 h, rt
Reference
Multivalent interaction and selectivities in selectin binding of functionalized gold colloids decorated with carbohydrate mimetics
Roskamp, Meike; et al, Organic & Biomolecular Chemistry, 2011, 9(21), 7448-7456

Production Method 2

Reaction Conditions
1.1 Solvents: Dimethylformamide ;  overnight, rt
Reference
Amide-Assisted Polymerization of 1,3-Butadiyne Containing Thiolate Ligands on Small Gold Nanoparticles
Tahir, M. Nazir; et al, Langmuir, 2022, 38(36), 10943-10952

Production Method 3

Reaction Conditions
1.1 Solvents: Methanol ;  5 h, reflux; cooled
1.2 Reagents: Hydrochloric acid Solvents: Water ;  pH 3
Reference
Effects of Ligand Coordination Number and Surface Curvature on the Stability of Gold Nanoparticles in Aqueous Solutions
Mei, Bing C.; et al, Langmuir, 2009, 25(18), 10604-10611

Hexanoic acid, 6-(acetylthio)- Raw materials

Hexanoic acid, 6-(acetylthio)- Preparation Products

Hexanoic acid, 6-(acetylthio)- Related Literature

80441-57-2 (Hexanoic acid, 6-(acetylthio)-) Related Products

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