CitronellylButyrate - ≥95.0%(GC) , CAS No.141-16-2

CAS: 141-16-2 Cat. No.: C693424 Peso molecular: 226.35 Número EC: 205-463-4

GRADE & PURITY ≥95%(GC)

Synonyms

2,6-Dimethyl-2-octen-8-yl butyrate | 3,7-Dimethyl-6-octenyl butanoate | Citronellol butyrate | NSC 46147 | 3,7-Dimethyloct-6-en-1-yl butanoate | Butanoic Acid 3,7-Dimethyl-6-octenyl Ester

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Sinónimos

2, 6-Dimethyl-2-octen-8-yl butyrate | 3, 7-Dimethyl-6-octenyl butanoate | Citronellol butyrate | NSC 46147 | 3, 7-Dimethyloct-6-en-1-yl butanoate | Butanoic Acid 3, 7-Dimethyl-6-octenyl Ester

Especificaciones y pureza

≥95.0%(GC)

Condiciones de almacenamiento de almacenamiento

Store at 2-8°C

Enviado en

Wet ice

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

Pureza

≥95%(GC)

Propiedades del producto

• ALogP: 4.6

Nombres e identificadores

• Sonrisas canónicas: CCCC(=O)OCCC(C)CCC=C(C)C
• IUPAC Name: 3,7-dimethyloct-6-enyl butanoate
• InChIKey: XQPZQXTWYZAXAK-UHFFFAOYSA-N
• INCHI: 1S/C14H26O2/c1-5-7-14(15)16-11-10-13(4)9-6-8-12(2)3/h8,13H,5-7,9-11H2,1-4H3
• Isómeros SMILES: CCCC(=O)OCCC(C)CCC=C(C)C
• Peso molecular: 226.35

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Clase: Fatty Acyls
• Subclass: Fatty alcohol esters
• Intermediate Tree Nodes: Not available
• Direct Parent: Fatty alcohol esters
• Alternative Parents: Acyclic monoterpenoids Fatty acid esters Carboxylic acid esters Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Fatty alcohol ester - Monoterpenoid - Acyclic monoterpenoid - 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 alcohol esters. These are ester derivatives of a fatty alcohol.
• 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

• Punto de inflamación (°C): 128 °C
• Peso molecular: 226.350 g/mol
• XLogP3: 4.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 9
• Exact Mass: 226.193 Da
• Monoisotopic Mass: 226.193 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 215.000
• 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