Isopentyl 2-Methylbutyrate - ≥98% , CAS No.27625-35-0

CAS: 27625-35-0 Cat. No.: I303306 Peso molecular: 172.26 Número EC: 248-581-1

GRADE & PURITY ≥98%

Synonyms

27625-35-0|3-Methylbutyl 2-methylbutanoate|Isoamyl 2-methylbutyrate|Butanoic acid, 2-methyl-, 3-methylbutyl ester|Isopentyl 2-methylbutyrate|Isopentyl 2-methylbutanoate|3-Methylbutyl 2-methylbutyrate|Isoamyl 2-methylbutanoate|3-Methylbutyl methylbutyrate|

Storage

Room temperature,Desiccated

Shipped In

Normal

Specifications

Sinónimos

27625-35-0 | 3-Methylbutyl 2-methylbutanoate | Isoamyl 2-methylbutyrate | Butanoic acid, 2-methyl-, 3-methylbutyl ester | Isopentyl 2-methylbutyrate | Isopentyl 2-methylbutanoate | 3-Methylbutyl 2-methylbutyrate | Isoamyl 2-methylbutanoate | 3-Methylbutyl methylbutyrate |

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature, Desiccated

Enviado en

Normal

Pureza

≥98%

Nombres e identificadores

• Pubchem Sid: 488190058
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488190058
• Sonrisas canónicas: CCC(C)C(=O)OCCC(C)C
• IUPAC Name: 3-methylbutyl 2-methylbutanoate
• InChIKey: VGIRHYHLQKDEPP-UHFFFAOYSA-N
• INCHI: 1S/C10H20O2/c1-5-9(4)10(11)12-7-6-8(2)3/h8-9H,5-7H2,1-4H3
• Isómeros SMILES: CCC(C)C(=O)OCCC(C)C
• Peso molecular: 172.26
• Reaxy-Rn: 1721983
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1721983&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: 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

Propiedades químicas y físicas

• Índice de refracción: n20/D 1.413 (lit.)
• Punto de inflamación (°C): 143 °F
• Punto de ebullición (°C): 41ºC1.5 mm Hg
• Peso molecular: 172.260 g/mol
• XLogP3: 3.200
• 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: 130.000
• 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