Citronellyl isobutyrate - ≥92%, mixture of isomers , CAS No.97-89-2

CAS: 97-89-2 Cat. No.: C305052 Formula: C₁₄H₂₆O₂ Peso molecolare: 226.36 Numero EC: 202-616-7

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

Sinonimi

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 |

Specifiche e purezza

≥92%, mixture of isomers

Condizioni di conservazione di stoccaggio

Room temperature,Desiccated

Spedito in

Normal

Purezza

≥92%

Nomi e identificatori

Pubchem Sid

488183415

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488183415

Sorrisi canonici

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

Isomeri SMILES

CC(C)C(=O)OCCC(C)CCC=C(C)C

Peso molecolare

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
    • Classe Fatty Acyls
      • Subclass Fatty alcohol esters

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Classe: 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
• Descrizione: 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

Proprietà chimiche e fisiche

• Punto di ebollizione (°C): 253ºC
• Peso molecolare: 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