2,2-Dimethylpent-4-ynoic acid - ≥95% , CAS No.86101-48-6

CAS: 86101-48-6 Cat. No.: D590384 Summenformel: C₇H₁₀O₂ Molekulargewicht: 126.15 EG-Nummer: 819-588-2

GRADE & PURITY ≥95%

Synonyms

F8881-1591 | 2,2-dimethylpent-4-ynoicacid | AKOS006380134 | EN300-125027 | 2,2-dimethylpent-4-ynoic acid | SCHEMBL3047206 | D95067 | FT-0760580 | 2,2-dimethyl-4-pentynoic acid

Storage

Store at 2-8°C,Desiccated

Shipped In

Wet ice

Specifications

Synonyme

F8881-1591 | 2,2-dimethylpent-4-ynoicacid | AKOS006380134 | EN300-125027 | 2,2-dimethylpent-4-ynoic acid | SCHEMBL3047206 | D95067 | FT-0760580 | 2,2-dimethyl-4-pentynoic acid

Spezifikationen & Reinheit

≥95%

Storage

Store at 2-8°C,Desiccated

Verschickt in

Wet ice

Dieses Produkt erfordert Kühlkettenversand. Grundversand und andere Economy-Optionen sind nicht verfügbar.

Reinheit

≥95%

Namen und Kennungen

Pubchem Sid

528755136

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/528755136

Kanonisches Lächeln

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

IUPAC Name

2,2-dimethylpent-4-ynoic acid

InChIKey

PAIIPYZZHKTSKK-UHFFFAOYSA-N

INCHI

1S/C7H10O2/c1-4-5-7(2,3)6(8)9/h1H,5H2,2-3H3,(H,8,9)

Isomere SMILES

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

Molekulargewicht

126.15

Reaxy-Rn

6380797

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=6380797&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Klasse Fatty Acyls
      • Subclass Fatty acids and conjugates
        • Ebene5 Branched fatty acids
          • Ebene6 Methyl-branched fatty acids

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Klasse: Fatty Acyls
• Subclass: Fatty acids and conjugates
• Intermediate Tree Nodes: Branched fatty acids
• Direct Parent: Methyl-branched fatty acids
• Alternative Parents: Unsaturated fatty acids Monocarboxylic acids and derivatives Carboxylic acids Acetylides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Methyl-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 methyl-branched fatty acids. These are fatty acids with an acyl chain that has a methyl branch. Usually, they are saturated and contain only one or more methyl group. However, branches other than methyl may be present.
• 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

• Molekulargewicht: 126.150 g/mol
• XLogP3: 1.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 126.068 Da
• Monoisotopic Mass: 126.068 Da
• Topological Polar Surface Area: 37.300 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 159.000
• 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