Methyl p-toluate - ≥99% , CAS No.99-75-2

CAS: 99-75-2 Cat. No.: M110633 Molecular Weight: 150.17 Beilstein Registry Number: 1100609 EC Number: 202-784-1

GRADE & PURITY ≥99%

Synonyms

Tox21_303124 | BB 0258797 | Cladribine Impurity G | NSC 24761 | methyl p-methylphenylcarboxylate | [4-(Methoxycarbonyl)phenyl]methyl | 4-Methylbenzoic acid methyl ester | 4-methyl-benzoic acid methyl ester | CLADRIBINE IMPURITY G [EP IMPURITY] | Methyl-p-

Storage

Desiccated,Room temperature

Shipped In

Normal

Overview

Application：

Methyl p-toluate has been employesd as catalyst to investigate the effect of internal/external donor pair in high-yield catalysts for propylene polymerization.

Specifications

Synonyms

Tox21_303124 | BB 0258797 | Cladribine Impurity G | NSC 24761 | methyl p-methylphenylcarboxylate | [4-(Methoxycarbonyl)phenyl]methyl | 4-Methylbenzoic acid methyl ester | 4-methyl-benzoic acid methyl ester | CLADRIBINE IMPURITY G [EP IMPURITY] | Methyl-p-

Specifications & Purity

≥99%

Storage

Desiccated, Room temperature

Shipped In

Normal

Purity

≥99%

Names and Identifiers

• Pubchem Sid: 488180439
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488180439
• Canonical Smiles: CC1=CC=C(C=C1)C(=O)OC
• IUPAC Name: methyl 4-methylbenzoate
• InChIKey: QSSJZLPUHJDYKF-UHFFFAOYSA-N
• INCHI: 1S/C9H10O2/c1-7-3-5-8(6-4-7)9(10)11-2/h3-6H,1-2H3
• Isomeric SMILES: CC1=CC=C(C=C1)C(=O)OC
• WGK Germany: 2
• RTECS: XU2150000
• Molecular Weight: 150.17
• Beilstein: 1100609
• Reaxy-Rn: 1100609
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1100609&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoic acid esters
• Alternative Parents: Benzoyl derivatives Toluenes Methyl esters Monocarboxylic acids and derivatives Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzoate ester - Benzoyl - Toluene - Methyl ester - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid.
• 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)

ESR1 Tclin Estrogen receptor alpha (17718 Activities)

Discover Target: ESR1

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

NR3C1 Tclin Glucocorticoid receptor (14987 Activities)

Discover Target: NR3C1

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

PPARG Tclin Peroxisome proliferator-activated receptor gamma (15191 Activities)

Discover Target: PPARG

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

THRB Tclin Thyroid hormone receptor beta-1 (7926 Activities)

Discover Target: THRB

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

NR1H4 Tclin Bile acid receptor FXR (6228 Activities)

Discover Target: NR1H4

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

GNAS Tbio Guanine nucleotide-binding protein G(s), subunit alpha (103405 Activities)

Discover Target: GNAS

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APEX1 Tchem DNA-(apurinic or apyrimidinic site) lyase (38016 Activities)

Discover Target: APEX1

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

TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)

Discover Target: TDP1

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

Associated Targets(non-human)

Rattus norvegicus (775804 Activities)

Explore this target

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

lef Anthrax lethal factor (7585 Activities)

Discover Target: lef

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

Rorc Nuclear receptor ROR-gamma (89407 Activities)

Discover Target: Rorc

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

Mechanisms of Action

Chemical and Physical Properties

• Freezing Point(°C): 32 °C
• Flash Point(°F): 192.2 °F
• Flash Point(°C): 89 °C
• Boil Point(°C): 222.5°C
• Melt Point(°C): 33.2°C
• Molecular Weight: 150.170 g/mol
• XLogP3: 2.700
• 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: 134.000
• 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. Ziqi Sun, Meiling Qi.  (2023)  End-modification of poly(ether-carbonate) copolymer by adamantane cages: An effective approach for improving the selectivity of gas chromatographic stationary phases.  JOURNAL OF CHROMATOGRAPHY A,      [PMID:36990034] [10.1016/j.chroma.2023.463940]

2. Ziqi Sun, Meiling Qi.  (2022)  High separation performance of carbon dioxide-based poly(ether-carbonate) copolymer for gas chromatographic analyses.  JOURNAL OF CHROMATOGRAPHY A,      [PMID:36166885] [10.1016/j.chroma.2022.463493]

3. Shenglu Lu, Yaxuan Jing, Bo Feng, Yong Guo, Xiaohui Liu, Yanqin Wang.  (2021)  H2-free Plastic Conversion: Converting PET back to BTX by Unlocking Hidden Hydrogen.  ChemSusChem,  14  (19): (4242-4250).  [PMID:33660432] [10.1002/cssc.202100196]

4. Yinhui Yang, Zhengfeng Chang, Xiaohong Yang, Meiling Qi, Jinliang Wang.  (2018)  Selectivity of hexaphenylbenzene-based hydrocarbon stationary phase with propeller-like conformation for aromatic and aliphatic isomers.  ANALYTICA CHIMICA ACTA,      [PMID:29534806] [10.1016/j.aca.2018.01.048]

5. Junli Xiao, Jianbo Jin, Shanyi Chen, Jianfeng Zhang, Peijian Cao, Li-Juan Mao, Ran Li.  (2024)  Methyl benzoate-related compounds as potential repellents and fumigants for the control of cigarette beetle, Lasioderma serricorne (F.).  JOURNAL OF STORED PRODUCTS RESEARCH,      [PMID:] [10.1016/j.jspr.2024.102276]

6. Xue Xiong, Meiling Qi.  (2020)  A novel column fabrication approach for capillary gas chromatography via a cross-linked organogel network with high stability and inertness.  NEW JOURNAL OF CHEMISTRY,  44  (25): (10621-10627).  [PMID:] [10.1039/D0NJ02185G]

7. Xue Xiong, Meiling Qi.  (2018)  Hexagonal boron nitride stationary phase for gas chromatography.  JOURNAL OF CHROMATOGRAPHY A,      [PMID:30100014] [10.1016/j.chroma.2018.07.008]