2-Butylhexanoic acid - ≥98% , CAS No.3115-28-4

CAS: 3115-28-4 Cat. No.: B588675 Fórmula: C₁₀H₂₀O₂ Peso molecular: 172.26 Número CE: 869-208-4

GRADE & PURITY ≥98%

Synonyms

AKOS006277103 | BS-46864 | NSC843 | NSC-843 | NSC 843 | BRN 1758237 | DTXSID20876163 | SCHEMBL593706 | EN300-7813913 | Di-n-butylacetic acid | HEXANOIC ACID, 2-BUTYL- | MFCD01723365 | 2-Butylhexanoic acid | 2-butyl-hexanoic acid | 4-02-00-01059 (Beilstein

Storage

Store at 2-8°C,Desiccated

Shipped In

Wet ice

Specifications

Sinónimos

AKOS006277103 | BS-46864 | NSC843 | NSC-843 | NSC 843 | BRN 1758237 | DTXSID20876163 | SCHEMBL593706 | EN300-7813913 | Di-n-butylacetic acid | HEXANOIC ACID, 2-BUTYL- | MFCD01723365 | 2-Butylhexanoic acid | 2-butyl-hexanoic acid | 4-02-00-01059 (Beilstein

Especificações e pureza

≥98%

Condições de armazenamento de armazenamento

Store at 2-8°C,Desiccated

Enviado em

Wet ice

Este produto requer transporte de cadeia fria. Serviços terrestres e outros serviços econômicos não estão disponíveis.

Pureza

≥98%

Nomes e identificadores

Pubchem Sid

508807991

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/508807991

Sorrisos canónicos

CCCCC(CCCC)C(=O)O

IUPAC Name

2-butylhexanoic acid

InChIKey

KQYRYPXQPKPVSP-UHFFFAOYSA-N

INCHI

1S/C10H20O2/c1-3-5-7-9(10(11)12)8-6-4-2/h9H,3-8H2,1-2H3,(H,11,12)

SMILES isoméricas

CCCCC(CCCC)C(=O)O

Número NSC

NSC Number': ['843

Peso molecular

172.26

Reaxy-Rn

1758237

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1758237&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Classe: Fatty Acyls
• Subclass: Fatty acids and conjugates
• Intermediate Tree Nodes: Not available
• Direct Parent: Medium-chain fatty acids
• Alternative Parents: Branched fatty acids Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Medium-chain fatty acid - Branched fatty acid - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic acyclic compound
• Descrição: 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

Propriedades químicas e físicas

• Peso molecular: 172.260 g/mol
• XLogP3: 3.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 7
• Exact Mass: 172.146 Da
• Monoisotopic Mass: 172.146 Da
• Topological Polar Surface Area: 37.300 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 113.000
• 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