GRADE & PURITY ≥98%(GC)

Synonyms

(3-Methylphenyl)acetate | AKOS000154311 | Q27160204 | m-tolyl acetic acid | m-Methylphenylacetate | 2-m-tolyl acetic acid | NSC 76090 | (3-Methylphenyl)acetic acid | MFCD00004340 | 3-Methylphenylacetic acid | HY-W053507 | NSC76090 | NSC-76090 | STR06561 |

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

(3-Methylphenyl)acetate | AKOS000154311 | Q27160204 | m-tolyl acetic acid | m-Methylphenylacetate | 2-m-tolyl acetic acid | NSC 76090 | (3-Methylphenyl)acetic acid | MFCD00004340 | 3-Methylphenylacetic acid | HY-W053507 | NSC76090 | NSC-76090 | STR06561 |

Specifications & Purity

≥98%(GC)

Storage

Room temperature

Shipped In

Normal

Purity

≥98%(GC)

Names and Identifiers

• Pubchem Sid: 488181553
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488181553
• Canonical Smiles: CC1=CC(=CC=C1)CC(=O)O
• IUPAC Name: 2-(3-methylphenyl)acetic acid
• InChIKey: GJMPSRSMBJLKKB-UHFFFAOYSA-N
• INCHI: 1S/C9H10O2/c1-7-3-2-4-8(5-7)6-9(10)11/h2-5H,6H2,1H3,(H,10,11)
• Isomeric SMILES: CC1=CC(=CC=C1)CC(=O)O
• WGK Germany: 3
• Molecular Weight: 150.18
• Reaxy-Rn: 2043549
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2043549&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Toluenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Toluenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Toluenes
• Alternative Parents: Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Toluene - Monocarboxylic acid or derivatives - Carboxylic acid - 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 toluenes. These are compounds containing a benzene ring which bears a methane 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

• Solubility: Soluble in water.
• Melt Point(°C): 62-66℃
• Molecular Weight: 150.170 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• 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: 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

References

1. Shiwei Xu, Yue Liu, Yejing Li, Mengyan Cao, QingLi Wu, Bingyun Ma, Jiayi Zhang, Qiu Fang, Liquan Chen, Zhaoxiang Wang, Tao Cheng, Xuefeng Wang.  (2024)  Degradation Mechanism and Enhanced Stability of Organolithium for Chemical Lithiation.  Advanced Energy Materials,      [PMID:] [10.1002/aenm.202402941]