Pentadecanophenone - ≥98% , CAS No.4669-04-9

CAS: 4669-04-9 Cat. No.: P160061 Fórmula: C₂₁H₃₄O Peso molecular: 302.5 Beilstein Registry Number: 7(2)271 PubChem CID: 259220

GRAU & PUREZA ≥98%

Synonyms

MFCD20257914 | D92170 | DTXSID90293368 | Pentadecanophenone | Phenyl Tetradecyl Ketone | P1903 | 1-phenylpentadecan-1-one | NSC88948 | NSC-88948 | SDNCECLJQYEDRK-UHFFFAOYSA-N | SCHEMBL965308

Storage

Store at 2-8°C

Shipped In

Wet ice

Especificações

Sinónimos

MFCD20257914 | D92170 | DTXSID90293368 | Pentadecanophenone | Phenyl Tetradecyl Ketone | P1903 | 1-phenylpentadecan-1-one | NSC88948 | NSC-88948 | SDNCECLJQYEDRK-UHFFFAOYSA-N | SCHEMBL965308

Especificações e pureza

≥98%

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

≥98%

Nomes e identificadores

Pubchem Sid

508812592

Sorrisos canónicos

CCCCCCCCCCCCCCC(=O)C1=CC=CC=C1

IUPAC Name

1-phenylpentadecan-1-one

InChIKey

SDNCECLJQYEDRK-UHFFFAOYSA-N

INCHI

1S/C21H34O/c1-2-3-4-5-6-7-8-9-10-11-12-16-19-21(22)20-17-14-13-15-18-20/h13-15,17-18H,2-12,16,19H2,1H3

SMILES isoméricas

CCCCCCCCCCCCCCC(=O)C1=CC=CC=C1

PubChem CID

259220

Peso molecular

302.5

Beilstein

7(2)271

Reaxy-Rn

2117621

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Classe Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Ketones
          • Level6 Aryl ketones
            • Level7 Phenylketones
              • Level8 Alkyl-phenylketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Classe: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones - Aryl ketones - Phenylketones
• Direct Parent: Alkyl-phenylketones
• Alternative Parents: Butyrophenones Benzoyl derivatives Aryl alkyl ketones Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alkyl-phenylketone - Butyrophenone - Aryl alkyl ketone - Benzoyl - Benzenoid - Monocyclic benzene moiety - Organic oxide - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Descrição: This compound belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl 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

Propriedades químicas e físicas

• Ponto de fusão (°C): 50 °C
• Peso molecular: 302.500 g/mol
• XLogP3: 8.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 14
• Exact Mass: 302.261 Da
• Monoisotopic Mass: 302.261 Da
• Topological Polar Surface Area: 17.100 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 253.000
• 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