GRADE & PURITY ≥99%(GC)

Synonyms

(3-methylphenyl) acetate | 3-Methylphenol acetate | m-Cresol acetic acid ester | NSC759321 | NSC-759321 | AB01563372_01 | SR-01000872755 | UNII-73UDH1DF0R | HY-B0948 | InChI=1/C9H10O2/c1-7-4-3-5-9(6-7)11-8(2)10/h3-6H,1-2H | M-TOLYL ACETATE | AKOS015995365

Storage

Room temperature

Shipped In

FedEx DG Service

Overview

m-Tolyl acetate may be used in the preparation of 2-hydroxy-4-methylacetophenone and 4-hydroxy-2-methyl acetophenone via Fries rearrangement.

Specifications

Synonyms

(3-methylphenyl) acetate | 3-Methylphenol acetate | m-Cresol acetic acid ester | NSC759321 | NSC-759321 | AB01563372_01 | SR-01000872755 | UNII-73UDH1DF0R | HY-B0948 | InChI=1/C9H10O2/c1-7-4-3-5-9(6-7)11-8(2)10/h3-6H, 1-2H | M-TOLYL ACETATE | AKOS015995365

Specifications & Purity

≥99%(GC)

Storage

Room temperature

Shipped In

FedEx DG Service

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥99%(GC)

Names and Identifiers

• Pubchem Sid: 488183930
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488183930
• Canonical Smiles: CC1=CC(=CC=C1)OC(=O)C
• IUPAC Name: (3-methylphenyl) acetate
• InChIKey: OTGAHJPFNKQGAE-UHFFFAOYSA-N
• INCHI: 1S/C9H10O2/c1-7-4-3-5-9(6-7)11-8(2)10/h3-6H,1-2H3
• Isomeric SMILES: CC1=CC(=CC=C1)OC(=O)C
• WGK Germany: 3
• Molecular Weight: 150.18
• Beilstein: 6(4)2047
• Reaxy-Rn: 1862796
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1862796&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Phenol esters

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Phenol esters
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenol esters
• Alternative Parents: Phenoxy compounds Toluenes Carboxylic acid esters Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenol ester - Phenoxy compound - Toluene - Monocyclic benzene moiety - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenol esters. These are aromatic compounds containing a benzene ring substituted by a hydroxyl group and an ester 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

Associated Targets(Human)

LMNA Tbio Prelamin-A/C (36751 Activities)

Discover Target: LMNA

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

RUNX1 Tbio Runt-related transcription factor 1/Core-binding factor subunit beta (7867 Activities)

Discover Target: RUNX1

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Insoluble in water; Miscible with Alcohol,Benzene,Ether,Chloroform
• Refractive Index: 1.502
• Flash Point(°F): 203 °F
• Flash Point(°C): 95℃
• Boil Point(°C): 212℃
• Melt Point(°C): 12 °C
• Molecular Weight: 150.170 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 150.068 Da
• Monoisotopic Mass: 150.068 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 142.000
• 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