4-(p-Tolyl)cyclohexanone - ≥98% , CAS No.40503-90-0

CAS: 40503-90-0 Cat. No.: P160410 分子式: C₁₃H₁₆O 分子量: 188.27 EC番号: 609-837-1 PubChem CID: 14549255

グレード＆純度 ≥98%

Synonyms

4-p-Tolyl cyclohexanone | T3418 | SCHEMBL3533675 | 4-(p-Tolyl)cyclohexan-1-one | MFCD14584461 | EN300-333387 | 4-(4-Methylphenyl)cyclohexan-1-one | DTXSID50561550 | AKOS015917451 | A873320 | SB66525 | 4-(p-Tolyl)cyclohexanone, >/=98% | AS-60595 | s10247 |

Storage

Room temperature

Shipped In

Normal

仕様

同義語

4-p-Tolyl cyclohexanone | T3418 | SCHEMBL3533675 | 4-(p-Tolyl)cyclohexan-1-one | MFCD14584461 | EN300-333387 | 4-(4-Methylphenyl)cyclohexan-1-one | DTXSID50561550 | AKOS015917451 | A873320 | SB66525 | 4-(p-Tolyl)cyclohexanone, >/=98% | AS-60595 | s10247 |

仕様と純度

≥98%

保管条件

Room temperature

入荷

Normal

純度

≥98%

名前と識別子

カノニカル・スマイル

CC1=CC=C(C=C1)C2CCC(=O)CC2

IUPAC Name

4-(4-methylphenyl)cyclohexan-1-one

InChIKey

XDHMORMQXOUOHT-UHFFFAOYSA-N

INCHI

1S/C13H16O/c1-10-2-4-11(5-3-10)12-6-8-13(14)9-7-12/h2-5,12H,6-9H2,1H3

異性体SMILES

CC1=CC=C(C=C1)C2CCC(=O)CC2

PubChem CID

14549255

分子量

188.27

Reaxy-Rn

2259489

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • 分類 Benzene and substituted derivatives
      • Subclass Toluenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 分類: Benzene and substituted derivatives
• Subclass: Toluenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Toluenes
• Alternative Parents: Cyclic ketones Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Toluene - Cyclic ketone - Ketone - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aromatic homomonocyclic compound
• 説明: This compound belongs to the class of organic compounds known as toluenes. These are compounds containing a benzene ring which bears a methane 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

• 溶解度: Soluble in Methanol
• 融点（°C）: 51 °C
• 分子量: 188.260 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 188.12 Da
• Monoisotopic Mass: 188.12 Da
• Topological Polar Surface Area: 17.100 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 191.000
• 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