4-(1,3-Dithiolan-2-yl)phenyl cyclohexanecarboxylate , CAS No.329079-38-1

CAS: 329079-38-1 Cat. No.: D1263514 Fórmula: C₁₆H₂₀O₂S₂ Peso molecular: 308.46 PubChem CID: 670641

Storage

Room temperature

Shipped In

Normal

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Nombres e identificadores

Sonrisas canónicas

C1CCC(CC1)C(=O)OC2=CC=C(C=C2)C3SCCS3

IUPAC Name

[4-(1,3-dithiolan-2-yl)phenyl] cyclohexanecarboxylate

InChIKey

PWZWILAULIEQKG-UHFFFAOYSA-N

INCHI

1S/C16H20O2S2/c17-15(12-4-2-1-3-5-12)18-14-8-6-13(7-9-14)16-19-10-11-20-16/h6-9,12,16H,1-5,10-11H2

Isómeros SMILES

C1CCC(CC1)C(=O)OC2=CC=C(C=C2)C3SCCS3

PubChem CID

670641

Peso molecular

308.46

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Phenol esters

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Phenol esters
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenol esters
• Alternative Parents: Phenoxy compounds Dithioacetals 1,3-dithiolanes Carboxylic acid esters Monocarboxylic acids and derivatives Dialkylthioethers Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenol ester - Phenoxy compound - Monocyclic benzene moiety - Thioacetal - Dithiolane - 1,3-dithiolane - Carboxylic acid ester - Thioether - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Dialkylthioether - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Carbonyl group - Organic oxygen compound - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as phenol esters. These are aromatic compounds containing a benzene ring substituted by a hydroxyl group and an ester group.
• 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

• Peso molecular: 308.500 g/mol
• XLogP3: 4.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 308.09 Da
• Monoisotopic Mass: 308.09 Da
• Topological Polar Surface Area: 76.900 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 314.000
• 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

Preguntas frecuentes

How should this product be stored?

Store at room temperature.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 329079-38-1, the molecular formula is C16H20O2S2, and the molecular weight is 308.46 g/mol. InChIKey PWZWILAULIEQKG-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.