5-(2-Methoxyphenyl)cyclohexan-1,3-dion - ≥98% , CAS No.55579-77-6

CAS: 55579-77-6 Cat. No.: M170971 Summenformel: C₁₃H₁₄O₃ Molekulargewicht: 218.25 EG-Nummer: 809-466-7

QUALITÄT & REINHEIT ≥98%

Synonyms

LS-02481 | 5-(2-Methoxyphenyl)cyclohexan-1,3-dion, AldrichCPR | KDFGJXOGEXWKQI-UHFFFAOYSA-N | 5-(2-Methoxyphenyl)-1,3-Cyclohexandion | FT-0679273 | SCHEMBL643845 | A870154 | DTXSID90589293 | AKOS000265776 | 5-(2-Methoxy-phenyl)-cyclohexan-1,3-dion |

Storage

Raumtemperatur

Shipped In

Normal

Spezifikationen

Synonyme

LS-02481 | 5-(2-Methoxyphenyl)cyclohexan-1,3-dion, AldrichCPR | KDFGJXOGEXWKQI-UHFFFAOYSA-N | 5-(2-Methoxyphenyl)-1,3-Cyclohexandion | FT-0679273 | SCHEMBL643845 | A870154 | DTXSID90589293 | AKOS000265776 | 5-(2-Methoxy-phenyl)-cyclohexan-1,3-dion |

Spezifikationen & Reinheit

≥98%

Storage

Raumtemperatur

Verschickt in

Normal

Reinheit

≥98%

Namen und Kennungen

Pubchem Sid

488199472

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488199472

Kanonisches Lächeln

COC1=CC=CC=C1C2CC(=O)CC(=O)C2

IUPAC Name

5-(2-methoxyphenyl)cyclohexane-1,3-dione

InChIKey

KDFGJXOGEXWKQI-UHFFFAOYSA-N

INCHI

1S/C13H14O3/c1-16-13-5-3-2-4-12(13)9-6-10(14)8-11(15)7-9/h2-5,9H,6-8H2,1H3

Isomere SMILES

COC1=CC=CC=C1C2CC(=O)CC(=O)C2

Molekulargewicht

218.25

Reaxy-Rn

2583897

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2583897&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Klasse Phenol ethers
      • Subclass Anisoles

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Klasse: Phenol ethers
• Subclass: Anisoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Anisoles
• Alternative Parents: Phenoxy compounds Methoxybenzenes Beta-diketones Alkyl aryl ethers Cyclic ketones Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenoxy compound - Anisole - Methoxybenzene - Alkyl aryl ether - 1,3-diketone - Monocyclic benzene moiety - 1,3-dicarbonyl compound - Cyclic ketone - Ketone - Ether - Organic oxygen compound - Organooxygen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Aromatic homomonocyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof.
• 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

Chemische und physikalische Eigenschaften

• Molekulargewicht: 218.250 g/mol
• XLogP3: 1.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 218.094 Da
• Monoisotopic Mass: 218.094 Da
• Topological Polar Surface Area: 43.400 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 269.000
• 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