Methyl p-anisate - ≥99% , CAS No.121-98-2

CAS: 121-98-2 Cat. No.: M117669 Formula: C₉H₁₀O₃ Peso molecolare: 166.17 Beilstein Registry Number: 2208571 Numero EC: 204-513-2

QUALITÀ & PUREZZA ≥99%

Synonyms

anisate|METHYL 4-METHOXYBENZOATE|Methyl-p-anisate|4-Methoxybenzoic acid methyl ester|4-methoxy-benzoic acid methyl ester|METHYL-4-METHOXYBENZOATE|methyl4-methoxybenzoate|p-Methoxybenzoic acid methyl ester|Methyl p-methoxybenzoate|4-methoxy methylbenzoate|p-Anisic acid methyl ester|p-Anisic acid, methyl ester|METHYL SALICYLATE IMPURITY D [EP IMPURITY]|METHYL ANISATE [FHFI]|NSC7324NSC 7324|Methyl p-anisate|methyl P-methoxy benzoate|Benzoic acid, p-methoxy-, methyl ester|Methyl 4-Anisate|Methyl anisate

Storage

Room temperature

Shipped In

Normal

Panoramica

Methyl p-anisate is a volatile compound released from Mycobacterium tuberculosis and is detected in the breath of tuberculosis patients. It is a potential biomarker for mycobacteria.

Specifiche

Sinonimi

anisate | METHYL 4-METHOXYBENZOATE | Methyl-p-anisate | 4-Methoxybenzoic acid methyl ester | 4-methoxy-benzoic acid methyl ester | METHYL-4-METHOXYBENZOATE | methyl4-methoxybenzoate | p-Methoxybenzoic acid methyl ester | Methyl p-methoxybenzoate | 4-methoxy methylbenzoate | p-Anisic acid methyl ester | p-Anisic acid, methyl ester | METHYL Mostra altro

Specifiche e purezza

≥99%

Condizioni di conservazione di stoccaggio

Room temperature

Spedito in

Normal

Purezza

≥99%

Nomi e identificatori

Pubchem Sid

488180819

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488180819

Sorrisi canonici

COC1=CC=C(C=C1)C(=O)OC

IUPAC Name

methyl 4-methoxybenzoate

InChIKey

DDIZAANNODHTRB-UHFFFAOYSA-N

INCHI

1S/C9H10O3/c1-11-8-5-3-7(4-6-8)9(10)12-2/h3-6H,1-2H3

Isomeri SMILES

COC1=CC=C(C=C1)C(=O)OC

WGK Germania

2

RTECS

BZ4925000

Peso molecolare

166.17

Beilstein

2208571

Reaxy-Rn

2208571

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2208571&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Methoxybenzoic acids and derivatives
          • Level6 P-methoxybenzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Methoxybenzoic acids and derivatives
• Direct Parent: P-methoxybenzoic acids and derivatives
• Alternative Parents: Benzoic acid esters Phenoxy compounds Methoxybenzenes Benzoyl derivatives Anisoles Alkyl aryl ethers Methyl esters Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: P-methoxybenzoic acid or derivatives - Benzoate ester - Anisole - Phenoxy compound - Benzoyl - Phenol ether - Methoxybenzene - Alkyl aryl ether - Methyl ester - Carboxylic acid ester - Monocarboxylic acid or derivatives - Ether - Carboxylic acid derivative - Organic oxygen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Aromatic homomonocyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as p-methoxybenzoic acids and derivatives. These are benzoic acids in which the hydrogen atom at position 4 of the benzene ring is replaced by a methoxy group.
• External Descriptors: monomethoxybenzene - benzoate ester

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

Obiettivi associati (umani)

CA2 Tclin Carbonic anhydrase II (17698 Activities)

Discover Target: CA2

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

CA1 Tclin Carbonic anhydrase I (13240 Activities)

Discover Target: CA1

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

Obiettivi associati (non umani)

Rattus norvegicus (775804 Activities)

Explore this target

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

Meccanismi d'azione

Proprietà chimiche e fisiche

• Solubilità: Soluble in alcohols and ethers; Insoluble in water.
• Punto di infiammabilità (°F): 233.6 °F
• Punto di infiammabilità (°C): 112 °C
• Punto di ebollizione (°C): 244-245°C
• Punto di fusione (°C): 48-52°C
• Peso molecolare: 166.170 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 166.063 Da
• Monoisotopic Mass: 166.063 Da
• Topological Polar Surface Area: 35.500 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 148.000
• 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