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

CAS: 3115-28-4 Cat. No.: B588675 Formule: C₁₀H₂₀O₂ Poids moléculaire: 172.26 Numéro 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

Synonymes

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

Spécifications et pureté

≥98%

Conditions de stockage de stockage

Store at 2-8°C,Desiccated

Expédié en

Wet ice

Ce produit nécessite l'expédition en chaîne froide. Les services terrestres et autres services économiques ne sont pas disponibles.

Pureté

≥98%

Noms et identifiants

Pubchem Sid

508807991

Pubchem Sid Url

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

Sourires canoniques

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)

Isomères SMILES

CCCCC(CCCC)C(=O)O

Numéro NSC

NSC Number': ['843

Poids moléculaire

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
• Description: 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

Propriétés chimiques et physiques

• Poids moléculaire: 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