Methyl-3-hydroxy-2-methylbenzoat - ≥97% , CAS No.55289-05-9

CAS: 55289-05-9 Cat. No.: M303967 Summenformel: C₉H₁₀O₃ Molekulargewicht: 166.17 EG-Nummer: 812-104-0

GRADE & PURITY ≥97%

Synonyms

SCHEMBL199162 | METHYL 3-HYDROXY-2-METHYLBENZOATE | 3-Hydroxy-2-methylbenzoic acid methyl ester; Methyl 2-methyl-3-hydroxybenzoate | EN300-316436 | 3-Hydroxy-2-methylbenzoic acid methyl ester | 3-hydroxy-2-methyl-benzoic acid methyl ester | PJSKJGYGIBLIAS

Storage

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Shipped In

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Specifications

Synonyme

SCHEMBL199162 | METHYL 3-HYDROXY-2-METHYLBENZOATE | 3-Hydroxy-2-methylbenzoic acid methyl ester; Methyl 2-methyl-3-hydroxybenzoate | EN300-316436 | 3-Hydroxy-2-methylbenzoic acid methyl ester | 3-hydroxy-2-methyl-benzoic acid methyl ester | PJSKJGYGIBLIAS

Spezifikationen & Reinheit

≥97%

Storage

Raumtemperatur, getrocknet

Verschickt in

Normal

Reinheit

≥97%

Namen und Kennungen

• Pubchem Sid: 488198128
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488198128
• Kanonisches Lächeln: CC1=C(C=CC=C1O)C(=O)OC
• IUPAC Name: methyl 3-hydroxy-2-methylbenzoate
• InChIKey: PJSKJGYGIBLIAS-UHFFFAOYSA-N
• INCHI: 1S/C9H10O3/c1-6-7(9(11)12-2)4-3-5-8(6)10/h3-5,10H,1-2H3
• Isomere SMILES: CC1=C(C=CC=C1O)C(=O)OC
• Molekulargewicht: 166.17
• Reaxy-Rn: 2574420
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2574420&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Klasse Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Ebene5 Benzoic acid esters
          • Ebene6 m-Hydroxybenzoic acid esters

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Klasse: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Benzoic acid esters
• Direct Parent: m-Hydroxybenzoic acid esters
• Alternative Parents: Ortho cresols Benzoyl derivatives Toluenes 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Methyl esters Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: M-hydroxybenzoic acid ester - O-cresol - Benzoyl - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Toluene - Phenol - Methyl ester - Carboxylic acid ester - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aromatic homomonocyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as m-hydroxybenzoic acid esters. These are benzoic acid esters where the benzene ring is meta-substituted with a hydroxy 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

Chemische und physikalische Eigenschaften

• Molekulargewicht: 166.170 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 166.063 Da
• Monoisotopic Mass: 166.063 Da
• Topological Polar Surface Area: 46.500 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 167.000
• 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