2'-Hydroxy-3',4'-dimethoxyacetophenone - ≥98%(GC) , CAS No.5396-18-9

CAS: 5396-18-9 Cat. No.: G135181 분자식: C₁₀H₁₂O₄ 분자량: 196.2 Beilstein Registry Number: 8(4)2721 EC 번호: 680-108-8

등급 & 순도 ≥98%(GC)

Synonyms

1-(2-hydroxy-3,4-dimethoxyphenyl)ethanone | 3',4'-Dimethoxy-2'-hydroxyacetophenone

Storage

Room temperature

Shipped In

Normal

사양

동의어

1-(2-hydroxy-3,4-dimethoxyphenyl)ethanone | 3',4'-Dimethoxy-2'-hydroxyacetophenone

사양 및 순도

≥98%(GC)

보관 조건

Room temperature

배송

Normal

순수함

≥98%(GC)

이름과 식별자

Pubchem Sid

504757882

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504757882

정식 스마일

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

IUPAC Name

1-(2-hydroxy-3,4-dimethoxyphenyl)ethanone

InChIKey

BCEPNLMYVYJIHU-UHFFFAOYSA-N

INCHI

1S/C10H12O4/c1-6(11)7-4-5-8(13-2)10(14-3)9(7)12/h4-5,12H,1-3H3

이성체 SMILES

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

WGK 독일

3

분자량

196.2

Beilstein

8(4)2721

Reaxy-Rn

1242237

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1242237&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: Methoxyphenols Dimethoxybenzenes Acetophenones Phenoxy compounds Benzoyl derivatives Aryl alkyl ketones Anisoles Alkyl aryl ethers 1-hydroxy-4-unsubstituted benzenoids Vinylogous acids Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alkyl-phenylketone - Methoxyphenol - Dimethoxybenzene - O-dimethoxybenzene - Acetophenone - Phenoxy compound - Anisole - Benzoyl - Phenol ether - Aryl alkyl ketone - Methoxybenzene - Phenol - 1-hydroxy-4-unsubstituted benzenoid - Alkyl aryl ether - Benzenoid - Monocyclic benzene moiety - Vinylogous acid - Ether - 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

• 녹는점(°C): 77 °C
• 분자량: 196.200 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 196.074 Da
• Monoisotopic Mass: 196.074 Da
• Topological Polar Surface Area: 55.800 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 204.000
• 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