4-메틸시클로헥사논 - ≥98% , CAS No.589-92-4

CAS: 589-92-4 Cat. No.: M106719 분자식: C₇H₁₂O 분자량: 112.17 Beilstein Registry Number: 506746 EC 번호: 209-665-3

등급 & 순도 ≥98%

Synonyms

EINECS 209-665-3 | M0199 | STL163959 | p-메틸시클로헥사논 | BRN 0506746 | PS-5543 | Q22138343 | 4-Methyl-1-사이클로헥사논 | UNII-0L1R78K79S | 4-Methyl-1-옥소사이클로헥산 | 4-methyl-사이클로헥산-1-원 | 4-methylcyclohexan-1-원 | J-515780 | AKOS000118729 | E

Storage

Room temperature

Shipped In

보통

개요

제품 응용
4-메틸시클로헥사논은라세믹 형태의 핑귀산형 세스키테르페노이드 아큐티폴론 A의 합성에 사용되었습니다. CCNU의 중간체로 사용되며 용매로도 사용할 수 있습니다.

사양

동의어

EINECS 209-665-3 | M0199 | STL163959 | p-메틸시클로헥사논 | BRN 0506746 | PS-5543 | Q22138343 | 4-Methyl-1-사이클로헥사논 | UNII-0L1R78K79S | 4-Methyl-1-옥소사이클로헥산 | 4-methyl-사이클로헥산-1-원 | 4-methylcyclohexan-1-원 | J-515780 | AKOS000118729 | E

사양 및 순도

≥98%

보관 조건

Room temperature

배송

보통

순수함

≥98%

이름과 식별자

Pubchem Sid

488181371

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488181371

정식 스마일

CC1CCC(=O)CC1

IUPAC Name

4-methylcyclohexan-1-one

InChIKey

VGVHNLRUAMRIEW-UHFFFAOYSA-N

INCHI

1S/C7H12O/c1-6-2-4-7(8)5-3-6/h6H,2-5H2,1H3

이성체 SMILES

CC1CCC(=O)CC1

WGK 독일

1

RTECS

GW1750200

UN 번호

2297

분자량

112.17

Beilstein

506746

Reaxy-Rn

506746

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=506746&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • 분류 Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Ketones
          • Level6 Cyclic ketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• 분류: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones
• Direct Parent: Cyclic ketones
• Alternative Parents: Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic homomonocyclic compounds
• Substituents: Cyclic ketone - Organic oxide - Hydrocarbon derivative - Aliphatic homomonocyclic compound
• 설명: This compound belongs to the class of organic compounds known as cyclic ketones. These are organic compounds containing a ketone that is conjugated to a cyclic moiety.
• 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: Not miscible in water.Soluble in ether and alcohol
• 굴절률: 1.4443
• 발화점(°F): 118.4 °F
• 발화점(°C): 48℃
• 끓는점(°C): 169-171°C
• 녹는점(°C): -41℃
• 분자량: 112.170 g/mol
• XLogP3: 1.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 112.089 Da
• Monoisotopic Mass: 112.089 Da
• Topological Polar Surface Area: 17.100 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 86.600
• 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