Ethyl Vanillate - ≥97% , CAS No.617-05-0

CAS: 617-05-0 Cat. No.: E102495 Fórmula: C₁₀H₁₂O₄ Peso molecular: 196.205 Beilstein Registry Number: 10397 Número CE: 210-503-9

GRAU & PUREZA ≥97%

Synonyms

ethylvanillate|m-Anisic acid, ethyl ester|ethyl 4-hydoxy-3-methoxybenzoate|Ethyl 4-hydroxy-3-methoxybenzoate|ethyl 4-hydroxy-3-methoxy-benzoate|Caffeoyl Efhylesfer,(S)|4-Hydroxy-3-methoxybenzoic acid ethyl ester|VANILLIC ACID, ETHYL ESTER|Ethyl vanillate|Ethyl vanillate, analytical reference material|3-Methoxy-4-hydroxybenzoic acid, ethyl ester|ethyl 3-methoxy-4-hydroxybenzoate|Benzoic acid, 4-hydroxy-3-methoxy-, ethyl ester|Vanilic acid ethyl ester

Storage

Room temperature,Argon charged

Shipped In

Normal

Especificações

Sinónimos

ethylvanillate | m-Anisic acid, ethyl ester | ethyl 4-hydoxy-3-methoxybenzoate | Ethyl 4-hydroxy-3-methoxybenzoate | ethyl 4-hydroxy-3-methoxy-benzoate | Caffeoyl Efhylesfer,(S) | 4-Hydroxy-3-methoxybenzoic acid ethyl ester | VANILLIC ACID, ETHYL ESTER | Ethyl vanillate | Ethyl vanillate, analytical reference material | 3-Methoxy-4-hydrox Show more

Especificações e pureza

≥97%

Condições de armazenamento de armazenamento

Room temperature,Argon charged

Enviado em

Normal

Tipo de ação

INHIBITOR

Pureza

≥97%

Nomes e identificadores

Pubchem Sid

488181518

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488181518

Sorrisos canónicos

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

IUPAC Name

ethyl 4-hydroxy-3-methoxybenzoate

InChIKey

MWAYRGBWOVHDDZ-UHFFFAOYSA-N

INCHI

1S/C10H12O4/c1-3-14-10(12)7-4-5-8(11)9(6-7)13-2/h4-6,11H,3H2,1-2H3

SMILES isoméricas

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

RTECS

YW5425000

Peso molecular

196.205

Beilstein

10397

Reaxy-Rn

2100025

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2100025&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: p-Hydroxybenzoic acid alkyl esters Methoxyphenols Phenoxy compounds Methoxybenzenes Benzoyl derivatives Anisoles Alkyl aryl ethers 1-hydroxy-2-unsubstituted benzenoids Carboxylic acid esters Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: P-hydroxybenzoic acid alkyl ester - P-hydroxybenzoic acid ester - M-methoxybenzoic acid or derivatives - Methoxyphenol - Benzoate ester - Phenoxy compound - Anisole - Methoxybenzene - Benzoyl - Phenol ether - 1-hydroxy-2-unsubstituted benzenoid - Alkyl aryl ether - Phenol - Carboxylic acid ester - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Ether - Organic oxygen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Aromatic homomonocyclic compound
• Descrição: 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

Alvos associados (humanos)

HSD17B1 Tchem Estradiol 17-beta-dehydrogenase 1 (2224 Activities)

Discover Target: HSD17B1

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

HSD17B2 Tchem Estradiol 17-beta-dehydrogenase 2 (1671 Activities)

Discover Target: HSD17B2

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

Mecanismos de ação

Propriedades químicas e físicas

• Sensibilidade: Air Sensitive
• Ponto de ebulição (°C): 108-110°C
• Ponto de fusão (°C): 39-41°C
• Peso molecular: 196.200 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 196.074 Da
• Monoisotopic Mass: 196.074 Da
• Topological Polar Surface Area: 55.800 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 193.000
• 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