Methyl 4-tert-butylbenzoate - ≥99% , CAS No.26537-19-9

CAS: 26537-19-9 Cat. No.: M115328 Molecular Weight: 192.25 Beilstein Registry Number: 9(4)1885 EC Number: 247-768-5

GRADE & PURITY ≥99%

Synonyms

s12342 | SCHEMBL592406 | InChI=1/C12H16O2/c1-12(2,3)10-7-5-9(6-8-10)11(13)14-4/h5-8H,1-4H | 3-PYRIDINEACETIC ACID, 6-CHLORO- | methyl p-(t-butyl)-benzoate | methyl4-(tert-butyl)benzoate | Q27271080 | Methyl p-tert-butylbenzoate | AKOS002392957 | MFCD11617

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

s12342 | SCHEMBL592406 | InChI=1/C12H16O2/c1-12(2, 3)10-7-5-9(6-8-10)11(13)14-4/h5-8H, 1-4H | 3-PYRIDINEACETIC ACID, 6-CHLORO- | methyl p-(t-butyl)-benzoate | methyl4-(tert-butyl)benzoate | Q27271080 | Methyl p-tert-butylbenzoate | AKOS002392957 | MFCD11617

Specifications & Purity

≥99%

Storage

Room temperature

Shipped In

Normal

Purity

≥99%

Names and Identifiers

• Pubchem Sid: 488187052
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488187052
• Canonical Smiles: CC(C)(C)C1=CC=C(C=C1)C(=O)OC
• IUPAC Name: methyl 4-tert-butylbenzoate
• InChIKey: UPIJOAFHOIWPLT-UHFFFAOYSA-N
• INCHI: 1S/C12H16O2/c1-12(2,3)10-7-5-9(6-8-10)11(13)14-4/h5-8H,1-4H3
• Isomeric SMILES: CC(C)(C)C1=CC=C(C=C1)C(=O)OC
• WGK Germany: 3
• Molecular Weight: 192.25
• Beilstein: 9(4)1885
• Reaxy-Rn: 2047493
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2047493&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: Phenylpropanes Benzoyl derivatives Methyl esters Monocarboxylic acids and derivatives Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzoate ester - Phenylpropane - Benzoyl - 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

Chemical and Physical Properties

• Refractive Index: 1.51
• Flash Point(°F): >235.4 °F
• Flash Point(°C): 113 °C
• Boil Point(°C): 122-124°C
• Molecular Weight: 192.250 g/mol
• XLogP3: 4.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 192.115 Da
• Monoisotopic Mass: 192.115 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 195.000
• 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. 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]