2'-Hydroxy-5'-methylacetophenone - ≥98%(GC) , CAS No.1450-72-2

CAS: 1450-72-2 Cat. No.: H156887 Molecular Weight: 150.18 Beilstein Registry Number: 8,11 EC Number: 215-915-2

GRADE & PURITY ≥98%(GC)

Synonyms

FEMA NO. 4594 | FT-0612556 | Ethanone, 1-(2-hydroxy-5-methylphenyl)- | STK727255 | 1-(2-HYDROXY-5-METHYLPHENYL)-1-ETHANONE | 11661U1ZEN | NSC 63363 | NCIOpen2_000252 | CHEBI:179659 | 2-Hydroxy-5-methyl acetophenone | Acetophenone, 2'-hydroxy-5'-methyl- |

Storage

Room temperature

Shipped In

Normal

Overview

Product Application：

2'-Hydroxy-5'-methylacetophenone is used to produce 2-ethyl-4-methyl-phenol. It is used as an intermediate in organic synthesis.

Specifications

Synonyms

FEMA NO. 4594 | FT-0612556 | Ethanone, 1-(2-hydroxy-5-methylphenyl)- | STK727255 | 1-(2-HYDROXY-5-METHYLPHENYL)-1-ETHANONE | 11661U1ZEN | NSC 63363 | NCIOpen2_000252 | CHEBI:179659 | 2-Hydroxy-5-methyl acetophenone | Acetophenone, 2'-hydroxy-5'-methyl- |

Specifications & Purity

≥98%(GC)

Storage

Room temperature

Shipped In

Normal

Purity

≥98%(GC)

Names and Identifiers

• Pubchem Sid: 488182055
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488182055
• Canonical Smiles: CC1=CC(=C(C=C1)O)C(=O)C
• IUPAC Name: 1-(2-hydroxy-5-methylphenyl)ethanone
• InChIKey: YNPDFBFVMJNGKZ-UHFFFAOYSA-N
• INCHI: 1S/C9H10O2/c1-6-3-4-9(11)8(5-6)7(2)10/h3-5,11H,1-2H3
• Isomeric SMILES: CC1=CC(=C(C=C1)O)C(=O)C
• WGK Germany: 3
• Molecular Weight: 150.18
• Beilstein: 8,11
• Reaxy-Rn: 1364840
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1364840&ln=

Taxonomic Classification

Taxonomy Tree

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

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

Mechanisms of Action

Chemical and Physical Properties

• Flash Point(°F): 235.4 °F
• Flash Point(°C): 113 °C
• Boil Point(°C): 112-114℃
• Melt Point(°C): 45 - 48 °C
• Molecular Weight: 150.170 g/mol
• XLogP3: 2.300
• 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

References

1. Jianheng Guo, Yue Xu, Sunyan Liang, Zhengkun Zhou, Chunmei Zhang, Kui Li, Xue Peng, Sheng Qin, Ke Xing.  (2023)  Antifungal activity of volatile compounds from Bacillus tequilensis XK29 against Botrytis cinerea causing gray mold on cherry tomatoes.  POSTHARVEST BIOLOGY AND TECHNOLOGY,      [PMID:] [10.1016/j.postharvbio.2022.112239]

2. Mingjie Xu, Jianheng Guo, Tengjie Li, Chunmei Zhang, Xue Peng, Ke Xing, Sheng Qin.  (2021)  Antibiotic Effects of Volatiles Produced by Bacillus tequilensis XK29 against the Black Spot Disease Caused by Ceratocystis fimbriata in Postharvest Sweet Potato.  JOURNAL OF AGRICULTURAL AND FOOD CHEMISTRY,      [PMID:34705454] [10.1021/acs.jafc.1c04585]