2-Hexyl-4-pentynoic Acid - ≥95% , CAS No.96017-59-3

CAS: 96017-59-3 Cat. No.: H157372 Summenformel: C₁₁H₁₈O₂ Molekulargewicht: 182.26 EG-Nummer: 680-049-8

GRADE & PURITY ≥95%

Synonyms

2-prop-2-ynyloctanoic Acid | 2-(prop-2-ynyl)octanoic acid | HY-118783 | 2-(2-Propyn-1-yl)octanoic Acid | SCHEMBL3857718 | 2-(2-Propynyl)octanoic Acid | AS-60204 | PD018756 | 2-Hexyl-4-pentynoic Acid | H0964 | FT-0642317 | AKOS015837674 | MFCD00946863 | T7

Storage

Room temperature,Argon charged

Shipped In

Normal

Specifications

Synonyme

2-prop-2-ynyloctanoic Acid | 2-(prop-2-ynyl)octanoic acid | HY-118783 | 2-(2-Propyn-1-yl)octanoic Acid | SCHEMBL3857718 | 2-(2-Propynyl)octanoic Acid | AS-60204 | PD018756 | 2-Hexyl-4-pentynoic Acid | H0964 | FT-0642317 | AKOS015837674 | MFCD00946863 | T7

Spezifikationen & Reinheit

≥95%

Storage

Room temperature,Argon charged

Verschickt in

Normal

Aktionsart

INHIBITOR

Reinheit

≥95%

Namen und Kennungen

Pubchem Sid

488188491

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488188491

Kanonisches Lächeln

CCCCCCC(CC#C)C(=O)O

IUPAC Name

2-prop-2-ynyloctanoic acid

InChIKey

DUQSBRQHALCSLC-UHFFFAOYSA-N

INCHI

1S/C11H18O2/c1-3-5-6-7-9-10(8-4-2)11(12)13/h2,10H,3,5-9H2,1H3,(H,12,13)

Isomere SMILES

CCCCCCC(CC#C)C(=O)O

Molekulargewicht

182.26

Reaxy-Rn

4380431

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=4380431&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Klasse Fatty Acyls
      • Subclass Fatty acids and conjugates

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Klasse: Fatty Acyls
• Subclass: Fatty acids and conjugates
• Intermediate Tree Nodes: Not available
• Direct Parent: Medium-chain fatty acids
• Alternative Parents: Branched fatty acids Unsaturated fatty acids Monocarboxylic acids and derivatives Carboxylic acids Acetylides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Medium-chain fatty acid - Branched fatty acid - Unsaturated fatty acid - Acetylide - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic acyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms.
• 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

Chemische und physikalische Eigenschaften

• Empfindlichkeit: Air Sensitive
• Brechungsindex: 1.45
• Flammpunkt (°C): 139 °C
• Molekulargewicht: 182.260 g/mol
• XLogP3: 3.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 7
• Exact Mass: 182.131 Da
• Monoisotopic Mass: 182.131 Da
• Topological Polar Surface Area: 37.300 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 188.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1