4'-ヘプチルアセトフェノン - ≥96%以上(GC) , CAS No.37593-03-6

CAS: 37593-03-6 Cat. No.: H157059 分子式: C₁₅H₂₂O 分子量: 218.34 Beilstein Registry Number: 7(3)1248 EC番号: 253-560-5

GRADE & PURITY ≥96%(GC)

Synonyms

p-Heptylacetophenone | AKOS015839902 | NSC 172893 | 4'-n-Heptylacetophenone | MFCD00038342 | SCHEMBL499485 | D90930 | H0678 | 4'-Heptylacetophenone | DTXSID9068039 | NSC172893 | 1-(4-Heptylphenyl)ethanone | 1-(4-Heptylphenyl)ethanone | 1-(4-Heptylphenyl)e

Storage

Room temperature

Shipped In

ノーマル

Specifications

同義語

p-Heptylacetophenone | AKOS015839902 | NSC 172893 | 4'-n-Heptylacetophenone | MFCD00038342 | SCHEMBL499485 | D90930 | H0678 | 4'-Heptylacetophenone | DTXSID9068039 | NSC172893 | 1-(4-Heptylphenyl)ethanone | 1-(4-Heptylphenyl)ethanone | 1-(4-Heptylphenyl)e

仕様と純度

≥96%以上(GC)

保管条件

Room temperature

入荷

ノーマル

純度

≥96%(GC)

名前と識別子

パブケム・シド

504756422

パブケム・シド・ウル

https://pubchem.ncbi.nlm.nih.gov/substance/504756422

カノニカル・スマイル

CCCCCCCC1=CC=C(C=C1)C(=O)C

IUPAC Name

1-(4-heptylphenyl)ethanone

InChIKey

UQBRZOXCKKBKDU-UHFFFAOYSA-N

INCHI

1S/C15H22O/c1-3-4-5-6-7-8-14-9-11-15(12-10-14)13(2)16/h9-12H,3-8H2,1-2H3

異性体SMILES

CCCCCCCC1=CC=C(C=C1)C(=O)C

分子量

218.34

Beilstein

7(3)1248

Reaxy-Rn

1866760

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1866760&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• 分類: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones - Aryl ketones - Phenylketones
• Direct Parent: Alkyl-phenylketones
• Alternative Parents: Acetophenones Benzoyl derivatives Aryl alkyl ketones Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alkyl-phenylketone - Acetophenone - Aryl alkyl ketone - Benzoyl - Benzenoid - Monocyclic benzene moiety - Organic oxide - Hydrocarbon derivative - Aromatic homomonocyclic compound
• 説明: 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

化学的性質と物理的性質

• 引火点（°C）: >110°C
• 沸点（°C）: 163°C/7mmHg(lit.)
• 分子量: 218.330 g/mol
• XLogP3: 4.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 7
• Exact Mass: 218.167 Da
• Monoisotopic Mass: 218.167 Da
• Topological Polar Surface Area: 17.100 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 190.000
• 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