Methyl 4-Acetylbenzoate - ≥98% , CAS No.3609-53-8

CAS: 3609-53-8 Cat. No.: M123077 Formula: CH₃COC₆H₄CO₂CH₃ Peso molecolare: 178.18 Beilstein Registry Number: 10(3)3030 Numero EC: 807-734-8

GRADE & PURITY ≥98%

Synonyms

FT-0628610 | EN300-71301 | AKOS003352229 | methyl p-acetylbenzoate | Methyl 4-acetylbenzoate # | O-CHLOROTOLUENE [MI] | EC 202-426-4 | Methyl 4-acetyl benzoate | P-(METHOXYCARBONYL)ACETOPHENONE | AI3-24343 | BCP27321 | BP-11398 | Z419615084 | UNII-3S3D53J

Storage

Room temperature

Shipped In

Normal

Panoramica

Methyl 4-acetylbenzoate is an aromatic ketone that can be prepared from 4-bromoacetophenone.

Specifications

Sinonimi

FT-0628610 | EN300-71301 | AKOS003352229 | methyl p-acetylbenzoate | Methyl 4-acetylbenzoate # | O-CHLOROTOLUENE [MI] | EC 202-426-4 | Methyl 4-acetyl benzoate | P-(METHOXYCARBONYL)ACETOPHENONE | AI3-24343 | BCP27321 | BP-11398 | Z419615084 | UNII-3S3D53J

Specifiche e purezza

≥98%

Condizioni di conservazione di stoccaggio

Room temperature

Spedito in

Normal

Purezza

≥98%

Nomi e identificatori

Pubchem Sid

488187977

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488187977

Sorrisi canonici

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

IUPAC Name

methyl 4-acetylbenzoate

InChIKey

QNTSFZXGLAHYLC-UHFFFAOYSA-N

INCHI

1S/C10H10O3/c1-7(11)8-3-5-9(6-4-8)10(12)13-2/h3-6H,1-2H3

Isomeri SMILES

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

WGK Germania

3

Peso molecolare

178.18

Beilstein

10(3)3030

Reaxy-Rn

2093095

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2093095&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: Benzoic acid esters Acetophenones Benzoyl derivatives Aryl alkyl ketones Methyl esters Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alkyl-phenylketone - Benzoate ester - Benzoic acid or derivatives - Acetophenone - Aryl alkyl ketone - Benzoyl - Benzenoid - Monocyclic benzene moiety - Methyl ester - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxide - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Descrizione: 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

Meccanismi d'azione

Proprietà chimiche e fisiche

• Punto di fusione (°C): 97°C
• Peso molecolare: 178.180 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 178.063 Da
• Monoisotopic Mass: 178.063 Da
• Topological Polar Surface Area: 43.400 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 202.000
• 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

Domande frequenti

How should this product be stored?

Store at room temperature.

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 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 3609-53-8, the molecular formula is C10H10O3, and the molecular weight is 178.18 g/mol. InChIKey QNTSFZXGLAHYLC-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.