1-(4-(2-Hydroxypropan-2-yl)phenyl)ethan-1-one - ≥95% , CAS No.54549-72-3

CAS: 54549-72-3 Cat. No.: E693996 분자식: C₁₁H₁₄O₂ 분자량: 178.23 EC 번호: 826-626-1 PubChem CID: 41122

GRADE & PURITY ≥95%

Synonyms

1-[4-(2-hydroxypropan-2-yl)phenyl]ethan-1-one | 1-(4-(2-hydroxypropan-2-yl)phenyl)ethan-1-one | 826-626-1 | 54549-72-3 | 1-[4-(2-hydroxypropan-2-yl)phenyl]ethanone | 1-(4-(2-hydroxypropan-2-yl)phenyl)ethanone | Ethanone, 1-[4-(1-hydroxy-1-methylethyl)phen

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

동의어

1-[4-(2-hydroxypropan-2-yl)phenyl]ethan-1-one | 1-(4-(2-hydroxypropan-2-yl)phenyl)ethan-1-one | 826-626-1 | 54549-72-3 | 1-[4-(2-hydroxypropan-2-yl)phenyl]ethanone | 1-(4-(2-hydroxypropan-2-yl)phenyl)ethanone | Ethanone, 1-[4-(1-hydroxy-1-methylethyl)phen

사양 및 순도

≥95%

보관 조건

Store at 2-8°C

배송

Wet ice

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순수함

≥95%

제품 특성

• ALogP: 1.4

이름과 식별자

• 정식 스마일: CC(=O)C1=CC=C(C=C1)C(C)(C)O
• IUPAC Name: 1-[4-(2-hydroxypropan-2-yl)phenyl]ethanone
• InChIKey: KWWWFTBWCKTBQI-UHFFFAOYSA-N
• INCHI: 1S/C11H14O2/c1-8(12)9-4-6-10(7-5-9)11(2,3)13/h4-7,13H,1-3H3
• 이성체 SMILES: CC(=O)C1=CC=C(C=C1)C(C)(C)O
• PubChem CID: 41122
• 분자량: 178.23

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 Tertiary alcohols Organic oxides Hydrocarbon derivatives Aromatic alcohols
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alkyl-phenylketone - Phenylpropane - Acetophenone - Aryl alkyl ketone - Benzoyl - Benzenoid - Monocyclic benzene moiety - Tertiary alcohol - Organic oxide - Hydrocarbon derivative - Aromatic alcohol - Alcohol - 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

관련 대상(비인간)

Pseudomonas aeruginosa (123386 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

작용 메커니즘

화학 및 물리적 특성

• 분자량: 178.230 g/mol
• XLogP3: 1.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 178.099 Da
• Monoisotopic Mass: 178.099 Da
• Topological Polar Surface Area: 37.300 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 188.000
• 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