Ethyl 4-hydroxy-2-methylbenzoate - ≥97% , CAS No.57081-00-2

CAS: 57081-00-2 Cat. No.: E589519 분자식: C₁₀H₁₂O₃ 분자량: 180.2

GRADE & PURITY ≥97%

Synonyms

ethyl 4-hydroxy-2-methylbenzoate | Ethyl 4-hydroxy-2-methyl-benzoate | Benzoic acid, 4-hydroxy-2-methyl-, ethyl ester | 4-hydroxy-2-methyl-benzoic acid ethyl ester | KPFPCGFKQNSWSQ-UHFFFAOYSA-N | AKOS022640500 | BCP24577 | SCHEMBL1656743 | E85355 | DTXSID

Storage

Room temperature,Desiccated

Shipped In

Normal

Specifications

동의어

ethyl 4-hydroxy-2-methylbenzoate | Ethyl 4-hydroxy-2-methyl-benzoate | Benzoic acid, 4-hydroxy-2-methyl-, ethyl ester | 4-hydroxy-2-methyl-benzoic acid ethyl ester | KPFPCGFKQNSWSQ-UHFFFAOYSA-N | AKOS022640500 | BCP24577 | SCHEMBL1656743 | E85355 | DTXSID

사양 및 순도

≥97%

보관 조건

Room temperature,Desiccated

배송

Normal

순수함

≥97%

이름과 식별자

• Pubchem Sid: 504767385
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504767385
• 정식 스마일: CCOC(=O)C1=C(C=C(C=C1)O)C
• IUPAC Name: ethyl 4-hydroxy-2-methylbenzoate
• InChIKey: KPFPCGFKQNSWSQ-UHFFFAOYSA-N
• INCHI: 1S/C10H12O3/c1-3-13-10(12)9-5-4-8(11)6-7(9)2/h4-6,11H,3H2,1-2H3
• 이성체 SMILES: CCOC(=O)C1=C(C=C(C=C1)O)C
• 분자량: 180.2
• Reaxy-Rn: 2088385
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2088385&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • 분류 Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Benzoic acid esters
          • Level6 p-Hydroxybenzoic acid esters
            • Level7 p-Hydroxybenzoic acid alkyl esters

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 분류: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Benzoic acid esters - p-Hydroxybenzoic acid esters
• Direct Parent: p-Hydroxybenzoic acid alkyl esters
• Alternative Parents: Meta cresols Benzoyl derivatives Toluenes 1-hydroxy-2-unsubstituted benzenoids Carboxylic acid esters Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: P-hydroxybenzoic acid alkyl ester - M-cresol - Benzoyl - 1-hydroxy-2-unsubstituted benzenoid - Toluene - Phenol - Carboxylic acid ester - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aromatic homomonocyclic compound
• 설명: This compound belongs to the class of organic compounds known as p-hydroxybenzoic acid alkyl esters. These are aromatic compounds containing a benzoic acid, which is esterified with an alkyl group and para-substituted with a hydroxyl 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

화학 및 물리적 특성

• 분자량: 180.200 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 180.079 Da
• Monoisotopic Mass: 180.079 Da
• Topological Polar Surface Area: 46.500 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 179.000
• 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