sec-Butyl Butyrate - ≥98%(GC) , CAS No.819-97-6

CAS: 819-97-6 Cat. No.: S161087 Peso molecular: 144.21 Beilstein Registry Number: 2(4)790 Número EC: 212-465-9 PubChem CID: 13174

GRADE & PURITY ≥98%(GC)

Synonyms

EINECS 212-465-9 | SEC-BUTYL BUTANOATE | 1-methylpropyl butanoate | F3V310161P | Q27159521 | B3559 | sec-Butyl butyrate | Butyric Acid sec-Butyl Ester | SCHEMBL1585214 | 2-Butyl butyrate | Butanoic acid, 2-butyl ester | D89025 | DTXSID80862426 | MFCD15072

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

EINECS 212-465-9 | SEC-BUTYL BUTANOATE | 1-methylpropyl butanoate | F3V310161P | Q27159521 | B3559 | sec-Butyl butyrate | Butyric Acid sec-Butyl Ester | SCHEMBL1585214 | 2-Butyl butyrate | Butanoic acid, 2-butyl ester | D89025 | DTXSID80862426 | MFCD15072

Especificaciones y pureza

≥98%(GC)

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥98%(GC)

Nombres e identificadores

• Pubchem Sid: 504752429
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504752429
• Sonrisas canónicas: CCCC(=O)OC(C)CC
• IUPAC Name: butan-2-yl butanoate
• InChIKey: QJHDFBAAFGELLO-UHFFFAOYSA-N
• INCHI: 1S/C8H16O2/c1-4-6-8(9)10-7(3)5-2/h7H,4-6H2,1-3H3
• Isómeros SMILES: CCCC(=O)OC(C)CC
• PubChem CID: 13174
• Peso molecular: 144.21
• Beilstein: 2(4)790
• Reaxy-Rn: 1721096

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Clase Fatty Acyls
      • Subclass Fatty acid esters

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Clase: Fatty Acyls
• Subclass: Fatty acid esters
• Intermediate Tree Nodes: Not available
• Direct Parent: Fatty acid esters
• Alternative Parents: Carboxylic acid esters Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Fatty acid ester - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic acyclic compound
• Descripción: This compound belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.
• External Descriptors: butyrate ester

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

Propiedades químicas y físicas

• Índice de refracción: 1.4
• Punto de inflamación (°C): 47 °C
• Punto de ebullición (°C): 152°C(lit.)
• Peso molecular: 144.210 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 5
• Exact Mass: 144.115 Da
• Monoisotopic Mass: 144.115 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 99.400
• 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