4-tert-Butylcyclohexanone - ≥99% , CAS No.98-53-3

CAS: 98-53-3 Cat. No.: T124578 分子式: C₁₀H₁₈O 分子量: 154.25 Beilstein Registry Number: 507309 EC番号: 202-678-5 PubChem CID: 7392

GRADE & PURITY ≥99%

Synonyms

EINECS 202-678-5 | NSC 73717 | Z104476590 | B1074 | 4-t-butyl cyclohexanone | 4-TERT.BUTYL-CYCLOHEXANONE | Cyclohexanone, 4-(1,1-dimethylethyl)- | F0001-2317 | FS-4254 | Tox21_302032 | 4-terbutyl-cyclohexanone | 4-07-00-00082 (Beilstein Handbook Reference

Storage

Room temperature

Shipped In

Normal

概要

4-tert-Butylcyclohexanone is used as a perfuming agents and in cosmetic.

Specifications

同義語

EINECS 202-678-5 | NSC 73717 | Z104476590 | B1074 | 4-t-butyl cyclohexanone | 4-TERT.BUTYL-CYCLOHEXANONE | Cyclohexanone, 4-(1,1-dimethylethyl)- | F0001-2317 | FS-4254 | Tox21_302032 | 4-terbutyl-cyclohexanone | 4-07-00-00082 (Beilstein Handbook Reference

仕様と純度

≥99%

保管条件

Room temperature

入荷

Normal

純度

≥99%

名前と識別子

• パブケム・シド: 488180408
• パブケム・シド・ウル: https://pubchem.ncbi.nlm.nih.gov/substance/488180408
• カノニカル・スマイル: CC(C)(C)C1CCC(=O)CC1
• IUPAC Name: 4-tert-butylcyclohexan-1-one
• InChIKey: YKFKEYKJGVSEIX-UHFFFAOYSA-N
• INCHI: 1S/C10H18O/c1-10(2,3)8-4-6-9(11)7-5-8/h8H,4-7H2,1-3H3
• 異性体SMILES: CC(C)(C)C1CCC(=O)CC1
• WGKドイツ: 2
• RTECS: GW1140000
• PubChem CID: 7392
• 分子量: 154.25
• Beilstein: 507309
• Reaxy-Rn: 507309

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• 分類: 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
• 説明: 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

化学的性質と物理的性質

• 溶解度: Soluble in alcohol, ethanol (0.5g/10 mL). Insoluble in water.
• 引火点（°F）: 204.8 °F
• 引火点（°C）: 96°C(204°F)
• 沸点（°C）: 116°C/20mmHg
• 融点（°C）: 50°C
• 分子量: 154.250 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 154.136 Da
• Monoisotopic Mass: 154.136 Da
• Topological Polar Surface Area: 17.100 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 143.000
• 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

参考文献

1. Yu Zhang, Guang-ming Yan, Jie Yang, Gang Zhang.  (2023)  Design of polyarylates containing tert-butyl cyclohexyl bulky side group with high transparency and low dielectric properties.  JOURNAL OF APPLIED POLYMER SCIENCE,  140  (25): (e53975).  [PMID:] [10.1002/app.53975]