4'-METHOXYVALEROPHENONE , CAS No.1671-76-7

CAS: 1671-76-7 Cat. No.: M167793 分子式: C₁₂H₁₆O₂ 分子量: 192.26 EC番号: 216-803-6

Synonyms

1-(4-Methoxyphenyl)pentan-1-one|1671-76-7|4'-Methoxyvalerophenone|1-Pentanone, 1-(4-methoxyphenyl)-|p-Methoxyvalerophenone|1-(4-Methoxyphenyl)-1-pentanone|1-(4-methoxyphenyl)-pentan-1-one|1-(4-Methoxy-phenyl)-pentan-1-one|NSC-406939|EINECS 216-803-6|NSC40

Storage

Room temperature

Shipped In

Normal

Specifications

同義語

1-(4-Methoxyphenyl)pentan-1-one | 1671-76-7 | 4'-Methoxyvalerophenone | 1-Pentanone, 1-(4-methoxyphenyl)- | p-Methoxyvalerophenone | 1-(4-Methoxyphenyl)-1-pentanone | 1-(4-methoxyphenyl)-pentan-1-one | 1-(4-Methoxy-phenyl)-pentan-1-one | NSC-406939 | EINECS 216-803-6 | NSC40

保管条件

Room temperature

入荷

Normal

名前と識別子

カノニカル・スマイル

CCCCC(=O)C1=CC=C(C=C1)OC

IUPAC Name

1-(4-methoxyphenyl)pentan-1-one

InChIKey

HNHLNYCFOLMJHR-UHFFFAOYSA-N

INCHI

1S/C12H16O2/c1-3-4-5-12(13)10-6-8-11(14-2)9-7-10/h6-9H,3-5H2,1-2H3

異性体SMILES

CCCCC(=O)C1=CC=C(C=C1)OC

分子量

192.26

Reaxy-Rn

2046706

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2046706&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: Butyrophenones Phenoxy compounds Methoxybenzenes Benzoyl derivatives Aryl alkyl ketones Anisoles Alkyl aryl ethers Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alkyl-phenylketone - Butyrophenone - Phenoxy compound - Methoxybenzene - Aryl alkyl ketone - Phenol ether - Benzoyl - Anisole - Alkyl aryl ether - Benzenoid - Monocyclic benzene moiety - Ether - 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

• 分子量: 192.250 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 5
• Exact Mass: 192.115 Da
• Monoisotopic Mass: 192.115 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 169.000
• 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