Ethyl 3-methoxybenzoate - ≥98% , CAS No.10259-22-0

CAS: 10259-22-0 Cat. No.: E165523 Formule: C₁₀H₁₂O₃ Poids moléculaire: 180.2

QUALITÉ & PURETÉ ≥98%

Synonyms

Ethyl m-anisate | Benzoic acid, 3-methoxy-, ethyl ester | A896754 | Ethyl m-anisate~3-Methoxybenzoic acid ethyl ester; 3-Methoxybenzoic acid ethyl ester | SY109307 | FT-0615989 | 3-methoxy-benzoic acid ethyl ester | EINECS 233-598-9 | AS-11356 | MFCD00015

Storage

Room temperature

Shipped In

Normal

Spécifications

Synonymes

Ethyl m-anisate | Benzoic acid, 3-methoxy-, ethyl ester | A896754 | Ethyl m-anisate~3-Methoxybenzoic acid ethyl ester; 3-Methoxybenzoic acid ethyl ester | SY109307 | FT-0615989 | 3-methoxy-benzoic acid ethyl ester | EINECS 233-598-9 | AS-11356 | MFCD00015

Spécifications et pureté

≥98%

Conditions de stockage de stockage

Room temperature

Expédié en

Normal

Pureté

≥98%

Noms et identifiants

Pubchem Sid

488183769

Sourires canoniques

CCOC(=O)C1=CC(=CC=C1)OC

IUPAC Name

ethyl 3-methoxybenzoate

InChIKey

GSQLMBQLTPEPHD-UHFFFAOYSA-N

INCHI

1S/C10H12O3/c1-3-13-10(11)8-5-4-6-9(7-8)12-2/h4-7H,3H2,1-2H3

Isomères SMILES

CCOC(=O)C1=CC(=CC=C1)OC

Poids moléculaire

180.2

Reaxy-Rn

2576420

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2576420&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 M-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: M-methoxybenzoic acids and derivatives
• Alternative Parents: Benzoic acid esters Phenoxy compounds Methoxybenzenes Benzoyl derivatives Anisoles Alkyl aryl ethers Carboxylic acid esters Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: M-methoxybenzoic acid or derivatives - Benzoate ester - Anisole - Phenoxy compound - Benzoyl - Phenol ether - Methoxybenzene - Alkyl aryl ether - Carboxylic acid ester - Monocarboxylic acid or derivatives - Ether - Carboxylic acid derivative - Organic oxygen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as m-methoxybenzoic acids and derivatives. These are benzoic acids in which the hydrogen atom at position 3 of the benzene ring is replaced by a methoxy 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

Propriétés chimiques et physiques

• Poids moléculaire: 180.200 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 180.079 Da
• Monoisotopic Mass: 180.079 Da
• Topological Polar Surface Area: 35.500 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 168.000
• 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