2-Benzylcyclohexanone - ≥97% , CAS No.946-33-8

CAS: 946-33-8 Cat. No.: B464265 Fórmula: C₁₃H₁₆O Peso molecular: 188.27 Número CE: 213-420-6

GRADE & PURITY ≥97%

Synonyms

EINECS 213-420-6 | FT-0604483 | DTXSID501314740 | (2RS)-2-phenylmethylcyclohexanone | 2-(phenylmethyl)cyclohexanone | 2-benzyl-cyclohexan-1-one | 2-Benzylcyclohexan-1-one | 2-Benzylcyclohexanone, >=97% | AS-76609 | Cyclohexanone, 2-(phenylmethyl)- | SCHEM

Storage

Store at 2-8°C

Shipped In

Wet ice

Visão geral

Description

2-Benzylcyclohexanone is a 2-substituted cyclohexanone derivative that can be prepared by the catalytic hydrogenation of 2-benzalcyclohexanone.2-Benzylcyclohexanone may be used in the preparation of ethyl 1-hydroxy-2-benzylcyclohexylacetate.

Specifications

Sinónimos

EINECS 213-420-6 | FT-0604483 | DTXSID501314740 | (2RS)-2-phenylmethylcyclohexanone | 2-(phenylmethyl)cyclohexanone | 2-benzyl-cyclohexan-1-one | 2-Benzylcyclohexan-1-one | 2-Benzylcyclohexanone, >=97% | AS-76609 | Cyclohexanone, 2-(phenylmethyl)- | SCHEM

Especificações e pureza

≥97%

Condições de armazenamento de armazenamento

Store at 2-8°C

Enviado em

Wet ice

Este produto requer transporte de cadeia fria. Serviços terrestres e outros serviços econômicos não estão disponíveis.

Pureza

≥97%

Nomes e identificadores

• Sorrisos canónicos: C1CCC(=O)C(C1)CC2=CC=CC=C2
• IUPAC Name: 2-benzylcyclohexan-1-one
• InChIKey: CUYLPYBYCYQGCE-UHFFFAOYSA-N
• INCHI: 1S/C13H16O/c14-13-9-5-4-8-12(13)10-11-6-2-1-3-7-11/h1-3,6-7,12H,4-5,8-10H2
• SMILES isoméricas: C1CCC(=O)C(C1)CC2=CC=CC=C2
• WGK Alemanha: 3
• Peso molecular: 188.27
• Reaxy-Rn: 2046670
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2046670&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Benzene and substituted derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzene and substituted derivatives
• Alternative Parents: Cyclic ketones Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Monocyclic benzene moiety - Cyclic ketone - Ketone - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aromatic homomonocyclic compound
• Descrição: This compound belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.
• 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

Propriedades químicas e físicas

• Ponto de inflamação (°F): 230°F
• Ponto de inflamação (°C): >110°C
• Ponto de ebulição (°C): 103-105 °C/0.2 mmHg (lit.)
• Peso molecular: 188.260 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• Exact Mass: 188.12 Da
• Monoisotopic Mass: 188.12 Da
• Topological Polar Surface Area: 17.100 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 191.000
• 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

Perguntas frequentes

What is the purity of this product?

This product is supplied at ≥97% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at 2–8 °C. Refrigerated storage is required to maintain the specified shelf life.

How is this product shipped?

This product ships chilled on wet ice. Unpack on arrival and transfer it to the storage condition stated above.

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

The CAS Number is 946-33-8, the molecular formula is C13H16O, and the molecular weight is 188.27 g/mol. InChIKey CUYLPYBYCYQGCE-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.