4′-Hydroxy-3′-methylacetophenone - ≥98% , CAS No.876-02-8

CAS: 876-02-8 Cat. No.: H101899 Formule: HOC₆H₃(CH₃)COCH₃ Poids moléculaire: 150.17 Beilstein Registry Number: 8112 Numéro CE: 212-880-5

QUALITÉ & PURETÉ ≥98%

Synonyms

1-acetyl-4-hydroxy-3-methylbenzene | FT-0618642 | NSC63365 | NSC-63365 | 1-(4-Hydroxy-3-methylphenyl)ethanone # | EN300-68490 | 4'-Hydroxy-3'-methylacetophenone | 4'-hydroxy-3'-methyl-acetophenone | 4-Hydroxy-3-methylacetophenone | RDX-5791 | AO-800/41069

Storage

Room temperature

Shipped In

Normal

Spécifications

Synonymes

1-acetyl-4-hydroxy-3-methylbenzene | FT-0618642 | NSC63365 | NSC-63365 | 1-(4-Hydroxy-3-methylphenyl)ethanone # | EN300-68490 | 4'-Hydroxy-3'-methylacetophenone | 4'-hydroxy-3'-methyl-acetophenone | 4-Hydroxy-3-methylacetophenone | RDX-5791 | AO-800/41069

Spécifications et pureté

≥98%

Conditions de stockage de stockage

Room temperature

Expédié en

Normal

Pureté

≥98%

Noms et identifiants

Pubchem Sid

488184485

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488184485

Sourires canoniques

CC1=C(C=CC(=C1)C(=O)C)O

IUPAC Name

1-(4-hydroxy-3-methylphenyl)ethanone

InChIKey

LXBHHIZIQVZGFN-UHFFFAOYSA-N

INCHI

1S/C9H10O2/c1-6-5-8(7(2)10)3-4-9(6)11/h3-5,11H,1-2H3

Isomères SMILES

CC1=C(C=CC(=C1)C(=O)C)O

WGK Allemagne

3

Poids moléculaire

150.17

Beilstein

8112

Reaxy-Rn

2041839

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2041839&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Classe: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones - Aryl ketones - Phenylketones
• Direct Parent: Alkyl-phenylketones
• Alternative Parents: Acetophenones Ortho cresols Benzoyl derivatives Aryl alkyl ketones Toluenes 1-hydroxy-2-unsubstituted benzenoids Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alkyl-phenylketone - Acetophenone - Aryl alkyl ketone - O-cresol - Benzoyl - 1-hydroxy-2-unsubstituted benzenoid - Toluene - Phenol - Benzenoid - Monocyclic benzene moiety - Organic oxide - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Description: 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

Mécanismes d'action

Propriétés chimiques et physiques

• Solubilité: Soluble in Methanol
• Point d'ébullition (°C): 175°C/1mm
• Point de fusion (°C): 107-109°C
• Poids moléculaire: 150.170 g/mol
• XLogP3: 1.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 150.068 Da
• Monoisotopic Mass: 150.068 Da
• Topological Polar Surface Area: 37.300 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 154.000
• 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

Foire aux questions

What is the purity of this product?

This product is supplied at ≥98% 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 876-02-8, the molecular formula is C9H10O2, and the molecular weight is 150.17 g/mol. InChIKey LXBHHIZIQVZGFN-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.