4,4-Dimethyl-2-pentanone - ≥98% , CAS No.590-50-1

CAS: 590-50-1 Cat. No.: D171111 Fórmula: C₇H₁₄O Peso molecular: 114.19 Número EC: 209-685-2

GRADE & PURITY ≥98%

Synonyms

SCHEMBL104505 | 2-Pentanone, 4,4-dimethyl- | FT-0632456 | Methyl neopentyl ketone | UNII-WT892W449L | neo-C5H11COCH3 | MFCD00008854 | InChI=1/C7H14O/c1-6(8)5-7(2,3)4/h5H2,1-4H | 4,4-Dimethyl-2-pentanone, 99% | A832134 | NSC944 | NSC-944 | AKOS009156830 |

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

SCHEMBL104505 | 2-Pentanone, 4,4-dimethyl- | FT-0632456 | Methyl neopentyl ketone | UNII-WT892W449L | neo-C5H11COCH3 | MFCD00008854 | InChI=1/C7H14O/c1-6(8)5-7(2,3)4/h5H2,1-4H | 4,4-Dimethyl-2-pentanone, 99% | A832134 | NSC944 | NSC-944 | AKOS009156830 |

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥98%

Nombres e identificadores

Pubchem Sid

488181375

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488181375

Sonrisas canónicas

CC(=O)CC(C)(C)C

IUPAC Name

4,4-dimethylpentan-2-one

InChIKey

AZASWMGVGQEVCS-UHFFFAOYSA-N

INCHI

1S/C7H14O/c1-6(8)5-7(2,3)4/h5H2,1-4H3

Isómeros SMILES

CC(=O)CC(C)(C)C

WGK Alemania

3

Número ONU

1224

Grupo de embalaje

II

Peso molecular

114.19

Reaxy-Rn

1699003

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1699003&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Clase Organooxygen compounds
      • Subclass Carbonyl compounds

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Clase: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Not available
• Direct Parent: Ketones
• Alternative Parents: Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Ketone - Organic oxide - Hydrocarbon derivative - Aliphatic acyclic compound
• Descripción: This compound belongs to the class of organic compounds known as ketones. These are organic compounds in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be a hydrogen atom). Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol.
• 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

• Índice de refracción: 1.404
• Punto de inflamación (°F): 66.2 °F
• Punto de inflamación (°C): 19 °C
• Punto de ebullición (°C): 125-130 °C
• Peso molecular: 114.190 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• Exact Mass: 114.104 Da
• Monoisotopic Mass: 114.104 Da
• Topological Polar Surface Area: 17.100 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 87.100
• 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

What is the purity of this product?

This product is supplied at ≥98% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

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 590-50-1, the molecular formula is C7H14O, and the molecular weight is 114.19 g/mol. InChIKey AZASWMGVGQEVCS-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.