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

CAS: 377085-57-9 Cat. No.: C153321 Molecular Weight: 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

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

Specifications & Purity

≥98%

Storage

Store at 2-8°C

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504770434
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504770434
• Canonical Smiles: 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
• Isomeric SMILES: CC(C)CC(=O)OCC1CCC(CC1)COC(=O)CC(C)C
• Molecular Weight: 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
    • Class Fatty Acyls
      • Subclass Fatty acid esters

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: 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
• Description: 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

Chemical and Physical Properties

• Solubility: Soluble in Methanol
• Refractive Index: 1.45
• Molecular Weight: 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