GRADE & PURITY ≥92%, mixture of isomers

Synonyms

Citronellyl isobutyrate|97-89-2|PROPANOIC ACID, 2-METHYL-, 3,7-DIMETHYL-6-OCTENYL ESTER|3,7-Dimethyloct-6-enyl isobutyrate|3,7-dimethyloct-6-enyl 2-methylpropanoate|Citronellyl 2-methylpropanoate|FEMA No. 2313|3,7-dimethyloct-6-en-1-yl 2-methylpropanoate|

Storage

Room temperature,Desiccated

Shipped In

Normal

Specifications

Sinónimos

Citronellyl isobutyrate | 97-89-2 | PROPANOIC ACID, 2-METHYL-, 3, 7-DIMETHYL-6-OCTENYL ESTER | 3, 7-Dimethyloct-6-enyl isobutyrate | 3, 7-dimethyloct-6-enyl 2-methylpropanoate | Citronellyl 2-methylpropanoate | FEMA No. 2313 | 3, 7-dimethyloct-6-en-1-yl 2-methylpropanoate |

Especificaciones y pureza

≥92%, mixture of isomers

Condiciones de almacenamiento de almacenamiento

Room temperature, Desiccated

Enviado en

Normal

Pureza

≥92%

Nombres e identificadores

• Pubchem Sid: 488183415
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488183415
• Sonrisas canónicas: CC(C)C(=O)OCCC(C)CCC=C(C)C
• IUPAC Name: 3,7-dimethyloct-6-enyl 2-methylpropanoate
• InChIKey: ZGPPERKMXSGYRK-UHFFFAOYSA-N
• INCHI: 1S/C14H26O2/c1-11(2)7-6-8-13(5)9-10-16-14(15)12(3)4/h7,12-13H,6,8-10H2,1-5H3
• Isómeros SMILES: CC(C)C(=O)OCCC(C)CCC=C(C)C
• Peso molecular: 226.36
• Reaxy-Rn: 1774119
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1774119&ln=

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 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 - 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 ebullición (°C): 253ºC
• Peso molecular: 226.350 g/mol
• XLogP3: 4.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 8
• 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: 225.000
• 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