Isoamyl propionate, mixture of isomers - ≥98% , CAS No.105-68-0

CAS: 105-68-0 Cat. No.: I101112 Peso molecular: 144.21 Beilstein Registry Number: 2(4)709 Número EC: 203-322-1

GRADE & PURITY ≥98%

Synonyms

FT-0627324 | LS-13518 | LMFA07010573 | AMYL PROPIONATE [FCC] | 1-Butanol, 3-methyl-, 1-propanoate | 2A8739M82Z | 3-Methyl-1-butyl propanoate | 3-Methylbutyl propanoate | Isoamyl propionate (natural) | propionic acid isopentyl ester | XAOGXQMKWQFZEM-UHFFFA

Storage

Room temperature

Shipped In

FedEx DG Service

Specifications

Sinónimos

FT-0627324 | LS-13518 | LMFA07010573 | AMYL PROPIONATE [FCC] | 1-Butanol, 3-methyl-, 1-propanoate | 2A8739M82Z | 3-Methyl-1-butyl propanoate | 3-Methylbutyl propanoate | Isoamyl propionate (natural) | propionic acid isopentyl ester | XAOGXQMKWQFZEM-UHFFFA

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

FedEx DG Service

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Pureza

≥98%

Nombres e identificadores

• Pubchem Sid: 488180562
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488180562
• Sonrisas canónicas: CCC(=O)OCCC(C)C
• IUPAC Name: 3-methylbutyl propanoate
• InChIKey: XAOGXQMKWQFZEM-UHFFFAOYSA-N
• INCHI: 1S/C8H16O2/c1-4-8(9)10-6-5-7(2)3/h7H,4-6H2,1-3H3
• Isómeros SMILES: CCC(=O)OCCC(C)C
• WGK Alemania: 1
• RTECS: NT0190000
• Número ONU: 3272
• Peso molecular: 144.21
• Beilstein: 2(4)709
• Reaxy-Rn: 1747359
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1747359&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Clase Carboxylic acids and derivatives
      • Subclass Carboxylic acid derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Clase: Carboxylic acids and derivatives
• Subclass: Carboxylic acid derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Carboxylic acid esters
• Alternative Parents: Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Carboxylic acid ester - Monocarboxylic acid or derivatives - 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 carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group).
• 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

Propiedades químicas y físicas

• Solubilidad: Slightly soluble in water, miscible with ethanol and ether, insoluble in glycerol.
• Índice de refracción: 1.406
• Punto de inflamación (°F): 48℃
• Punto de inflamación (°C): 48℃
• Punto de ebullición (°C): 156°C
• 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: 97.400
• 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