Butyl Isovalerate - ≥98%(GC) , CAS No.109-19-3

CAS: 109-19-3 Cat. No.: B152732 Fórmula: C₉H₁₈O₂ Peso molecular: 158.24 Número CE: 203-654-7

GRADE & PURITY ≥98%(GC)

Synonyms

Butyl isovalerate, >=98%, FCC, FG | Butyl isovalerianate | n-Butyl isovalerate | n-Butyl iso-valerate | 3-methylbutanoic acid butyl ester | BUTYL 3-METHYL BUTYRATE | MFCD00048775 | BUTYL ISOVALERATE | 4UX6V9QM2J | BS-49168 | 3,6-Dihydroxy-3-methylhexanoic

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

Butyl isovalerate, >=98%, FCC, FG | Butyl isovalerianate | n-Butyl isovalerate | n-Butyl iso-valerate | 3-methylbutanoic acid butyl ester | BUTYL 3-METHYL BUTYRATE | MFCD00048775 | BUTYL ISOVALERATE | 4UX6V9QM2J | BS-49168 | 3,6-Dihydroxy-3-methylhexanoic

Especificações e pureza

≥98%(GC)

Condições de armazenamento de armazenamento

Room temperature

Enviado em

Normal

Pureza

≥98%(GC)

Nomes e identificadores

• Pubchem Sid: 488180638
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488180638
• Sorrisos canónicos: CCCCOC(=O)CC(C)C
• IUPAC Name: butyl 3-methylbutanoate
• InChIKey: AYWJSCLAAPJZEF-UHFFFAOYSA-N
• INCHI: 1S/C9H18O2/c1-4-5-6-11-9(10)7-8(2)3/h8H,4-7H2,1-3H3
• SMILES isoméricas: CCCCOC(=O)CC(C)C
• RTECS: NY1502000
• Peso molecular: 158.24
• Reaxy-Rn: 1752803
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1752803&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Classe: 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
• Descrição: 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: Wax monoesters

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

• Índice de refração: 1.41
• Ponto de inflamação (°F): 53°C
• Ponto de inflamação (°C): 53°C
• Ponto de ebulição (°C): 176°C
• Peso molecular: 158.240 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 6
• Exact Mass: 158.131 Da
• Monoisotopic Mass: 158.131 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 108.000
• 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

Referências

1. Yunxiao Zhu, Yang Liu, Qiu Sun, Jia Chen, Mengling Tu, Yehua Han, Xianjiang Li.  (2025)  Quantitative analysis of seven free short-chain fatty acids in infant formula using GC–MS/MS.  FOOD CHEMISTRY,      [PMID:40577911] [10.1016/j.foodchem.2025.145297]