Isoamyl Isovalerate - ≥95% , CAS No.659-70-1

CAS: 659-70-1 Cat. No.: I1456066 Peso molecular: 172.26 Número EC: 211-536-1

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: CC(C)CCOC(=O)CC(C)C
• IUPAC Name: 3-methylbutyl 3-methylbutanoate
• InChIKey: XINCECQTMHSORG-UHFFFAOYSA-N
• INCHI: 1S/C10H20O2/c1-8(2)5-6-12-10(11)7-9(3)4/h8-9H,5-7H2,1-4H3
• Isómeros SMILES: CC(C)CCOC(=O)CC(C)C
• WGK Alemania: 2
• RTECS: NY1508000
• Peso molecular: 172.26
• Reaxy-Rn: 1753884
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1753884&ln=

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: fatty acid 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

• Solubilidad: Insoluble in water; Miscible with Ether,Alcohol
• Índice de refracción: 1.412
• Punto de inflamación (°F): 67℃
• Punto de inflamación (°C): 67℃
• Punto de ebullición (°C): 192-193°C
• Peso molecular: 172.260 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 6
• Exact Mass: 172.146 Da
• Monoisotopic Mass: 172.146 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 128.000
• 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

Referencias

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2. Yaluan Bi, Xuan Zhang, Xuefei Chang, Jiaxin Li, Shan Xiao, Bo Zhang, Cong Dang, Linlin Sun, Hongwei Yao, Qi Fang, Fang Wang, Gongyin Ye.  (2023)  Olfactory behavioral responses of two Drosophila species and their pupal parasitoid to volatiles from bananas.  PEST MANAGEMENT SCIENCE,  79  (11): (4309-4318).  [PMID:37357260] [10.1002/ps.7628]

3. Shuangshou Wang, Jianing Hui, Yangrui Si, Tianyou Geng, Chunyan Yang, Yanshang Kang, Daojin Li, Mingfu Ye, Tingxuan Yan, Caibo Yue.  (2025)  Deep-eutectic solvent coated paper: A reusable multi-purpose device for rapid visualization, adulteration identification, efficient removal and recycling of dyes in both food and environmental samples.  MICROCHEMICAL JOURNAL,      [PMID:] [10.1016/j.microc.2024.112625]

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