4′-터트-부틸아세토페논 - ≥96% , CAS No.943-27-1

CAS: 943-27-1 Cat. No.: B123017 분자식: C₁₂H₁₆O 분자량: 176.25 EC 번호: 213-399-3

등급 & 순도 ≥96%

Synonyms

JAH8J5D78Y | AB00633280-03 | Ethanone,1-dimethylethyl)phenyl]- | Ebastine Imp. B (EP); 1-[4-(1,1-Dimethylethyl)phenyl]ethanone; Ebastine Related Compound B; Ebastine Impurity B | InChI=1/C12H16O/c1-9(13)10-5-7-11(8-6-10)12(2,3)4/h5-8H,1-4H3 | EN300-18619

Storage

Room temperature

Shipped In

보통

개요

4′-터트-부틸아세토페논은 파라 치환된 아세토페논입니다.

4′-터트-부틸아세토페논은 2-피리돈 유도체 합성에 사용될 수 있으며, 형광 스펙트럼이 평가되었습니다.

사양

동의어

JAH8J5D78Y | AB00633280-03 | Ethanone,1-dimethylethyl)phenyl]- | Ebastine Imp. B (EP); 1-[4-(1,1-Dimethylethyl)phenyl]ethanone; Ebastine Related Compound B; Ebastine Impurity B | InChI=1/C12H16O/c1-9(13)10-5-7-11(8-6-10)12(2,3)4/h5-8H,1-4H3 | EN300-18619

사양 및 순도

≥96%

보관 조건

Room temperature

배송

보통

순수함

≥96%

이름과 식별자

Pubchem Sid

488181887

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488181887

정식 스마일

CC(=O)C1=CC=C(C=C1)C(C)(C)C

IUPAC Name

1-(4-tert-butylphenyl)ethanone

InChIKey

UYFJYGWNYQCHOB-UHFFFAOYSA-N

INCHI

1S/C12H16O/c1-9(13)10-5-7-11(8-6-10)12(2,3)4/h5-8H,1-4H3

이성체 SMILES

CC(=O)C1=CC=C(C=C1)C(C)(C)C

WGK 독일

2

분자량

176.25

Reaxy-Rn

1862408

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1862408&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • 분류 Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Ketones
          • Level6 Aryl ketones
            • Level7 Phenylketones
              • Level8 Alkyl-phenylketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• 분류: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones - Aryl ketones - Phenylketones
• Direct Parent: Alkyl-phenylketones
• Alternative Parents: Phenylpropanes Acetophenones Benzoyl derivatives Aryl alkyl ketones Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alkyl-phenylketone - Phenylpropane - Acetophenone - Aryl alkyl ketone - Benzoyl - Benzenoid - Monocyclic benzene moiety - Organic oxide - Hydrocarbon derivative - Aromatic homomonocyclic compound
• 설명: This compound belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl 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 alcohol. Insoluble in water.
• 굴절률: 1.52
• 발화점(°F): 86 °F
• 발화점(°C): >100°(212°F)
• 끓는점(°C): 107-108°C/5mmHg
• 녹는점(°C): 17-18°C(dimorphic)
• 분자량: 176.250 g/mol
• XLogP3: 3.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• Exact Mass: 176.12 Da
• Monoisotopic Mass: 176.12 Da
• Topological Polar Surface Area: 17.100 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 180.000
• 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

자주 묻는 질문

What is the purity of this product?

This product is supplied at ≥96% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 943-27-1, the molecular formula is C12H16O, and the molecular weight is 176.25 g/mol. InChIKey UYFJYGWNYQCHOB-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.