Isooctyl mercaptoacetate(mixture of branched chain isomers) - ≥90%(T) , CAS No.25103-09-7

CAS: 25103-09-7 Cat. No.: I133084 Molecular Weight: 204.33 EC Number: 246-613-9

GRADE & PURITY ≥90%(T)

Synonyms

Isooctyl mercaptoacetate | NCGC00257485-01 | Q27256307 | ISOOCTYL THIOGLYCOLATE | iso-octyl thioglycolate | 6-Methylheptyl sulfanylacetate | SCHEMBL35880 | 3404M9ZDTB | Mercaptoacetic acid, isooctyl ester | A877708 | HSDB 2704 | Tox21_303417 | ISOOCTYL TH

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

Isooctyl mercaptoacetate | NCGC00257485-01 | Q27256307 | ISOOCTYL THIOGLYCOLATE | iso-octyl thioglycolate | 6-Methylheptyl sulfanylacetate | SCHEMBL35880 | 3404M9ZDTB | Mercaptoacetic acid, isooctyl ester | A877708 | HSDB 2704 | Tox21_303417 | ISOOCTYL TH

Specifications & Purity

≥90%(T)

Storage

Room temperature

Shipped In

Normal

Purity

≥90%(T)

Names and Identifiers

• Pubchem Sid: 488183245
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488183245
• Canonical Smiles: CC(C)CCCCCOC(=O)CS
• IUPAC Name: 6-methylheptyl 2-sulfanylacetate
• InChIKey: RZBBHEJLECUBJT-UHFFFAOYSA-N
• INCHI: 1S/C10H20O2S/c1-9(2)6-4-3-5-7-12-10(11)8-13/h9,13H,3-8H2,1-2H3
• Isomeric SMILES: CC(C)CCCCCOC(=O)CS
• RTECS: AI7300000
• Molecular Weight: 204.33
• Reaxy-Rn: 1906500
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1906500&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Carboxylic acid derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Carboxylic acid derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Carboxylic acid esters
• Alternative Parents: Monocarboxylic acids and derivatives Alkylthiols Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Carboxylic acid ester - Monocarboxylic acid or derivatives - Alkylthiol - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Carbonyl group - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group).
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Associated Targets(Human)

NR1H4 Tclin Bile acid receptor FXR (6228 Activities)

Discover Target: NR1H4

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Flash Point(°F): 128°C(lit.)
• Flash Point(°C): 128°C(lit.)
• Molecular Weight: 204.330 g/mol
• XLogP3: 3.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 8
• Exact Mass: 204.118 Da
• Monoisotopic Mass: 204.118 Da
• Topological Polar Surface Area: 27.300 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 135.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1