4-(p-톨릴)시클로헥사논 - ≥98% , CAS No.40503-90-0

CAS: 40503-90-0 Cat. No.: P160410 분자식: C₁₃H₁₆O 분자량: 188.27 EC 번호: 609-837-1 PubChem CID: 14549255

등급 & 순도 ≥98%

Synonyms

4-p-톨릴사이클로헥사논 | T3418 | SCHEMBL3533675 | 4-(p-톨릴)사이클로헥산-1-원 | MFCD14584461 | EN300-333387 | 4-(4-메틸페닐)사이클로헥산-1원 | DTXSID50561550 | AKOS015917451 | A873320 | SB66525 >/=98% | AS-60595 | s10247 | 4-(p-Tolyl)사이클로헥사논, >/=98% | 4-(p-Tolyl)cyclohexanone

Storage

Room temperature

Shipped In

보통

사양

동의어

4-p-톨릴사이클로헥사논 | T3418 | SCHEMBL3533675 | 4-(p-톨릴)사이클로헥산-1-원 | MFCD14584461 | EN300-333387 | 4-(4-메틸페닐)사이클로헥산-1원 | DTXSID50561550 | AKOS015917451 | A873320 | SB66525 >/=98% | AS-60595 | s10247 | 4-(p-Tolyl)사이클로헥사논, >/=98% | 4-(p-Tolyl)cyclohexanone

사양 및 순도

≥98%

보관 조건

Room temperature

배송

보통

순수함

≥98%

이름과 식별자

정식 스마일

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

이성체 SMILES

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

PubChem CID

14549255

분자량

188.27

Reaxy-Rn

2259489

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 분류: 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
• 설명: 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

화학 및 물리적 특성

• 용해성: Soluble in Methanol
• 녹는점(°C): 51 °C
• 분자량: 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