1,4-Cyclohexanedimethanol Diisovalerate (cis- and trans- mixture) - ≥98% , CAS No.377085-57-9

CAS: 377085-57-9 Cat. No.: C153321 Peso molecular: 312.45

GRADE & PURITY ≥98%

Synonyms

[4-(3-methylbutanoyloxymethyl)cyclohexyl]methyl 3-methylbutanoate | MFCD00060061 | Cyclohexane-1,4-diylbis(methylene) bis(3-methylbutanoate) | 1,4-Cyclohexanedimethanol Diisovalerate | Cyclohexane-1,4-diylbis(methylene)bis(3-methylbutanoate) | T70849

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Sinónimos

[4-(3-methylbutanoyloxymethyl)cyclohexyl]methyl 3-methylbutanoate | MFCD00060061 | Cyclohexane-1, 4-diylbis(methylene) bis(3-methylbutanoate) | 1, 4-Cyclohexanedimethanol Diisovalerate | Cyclohexane-1, 4-diylbis(methylene)bis(3-methylbutanoate) | T70849

Especificaciones y pureza

≥98%

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

≥98%

Nombres e identificadores

• Pubchem Sid: 504770434
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504770434
• Sonrisas canónicas: CC(C)CC(=O)OCC1CCC(CC1)COC(=O)CC(C)C
• IUPAC Name: [4-(3-methylbutanoyloxymethyl)cyclohexyl]methyl 3-methylbutanoate
• InChIKey: HCMXPRHTVNDCEZ-UHFFFAOYSA-N
• INCHI: 1S/C18H32O4/c1-13(2)9-17(19)21-11-15-5-7-16(8-6-15)12-22-18(20)10-14(3)4/h13-16H,5-12H2,1-4H3
• Isómeros SMILES: CC(C)CC(=O)OCC1CCC(CC1)COC(=O)CC(C)C
• Peso molecular: 312.45
• Reaxy-Rn: 57181769
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=57181769&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: Dicarboxylic acids and derivatives Carboxylic acid esters Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic homomonocyclic compounds
• Substituents: Fatty acid ester - Dicarboxylic acid or derivatives - Carboxylic acid ester - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic homomonocyclic 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

• Solubilidad: Soluble in Methanol
• Índice de refracción: 1.45
• Peso molecular: 312.400 g/mol
• XLogP3: 4.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 10
• Exact Mass: 312.23 Da
• Monoisotopic Mass: 312.23 Da
• Topological Polar Surface Area: 52.600 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 307.000
• 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