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· · COA & SDS available for every product · Same-day shipping on in-stock items Ethyl Vanillate - ≥97% , CAS No.617-05-0
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
Specifications 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-hydrox Show more
Specifications & Purity
≥97%
Storage
Room temperature,Argon charged
Names and Identifiers Pubchem Sid Url
https://pubchem.ncbi.nlm.nih.gov/substance/488181518
Canonical Smiles
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
Isomeric SMILES
CCOC(=O)C1=CC(=C(C=C1)O)OC
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2100025&ln=
Advanced Data Taxonomic Classification Kingdom Organic compounds Superclass Benzenoids Class 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 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.
3D Structure Associated Targets(Human) Mechanisms of Action Certificates (CoA,COO,BSE/TSE and Analysis Chart) Chemical and Physical Properties Sensitivity Air Sensitive x_boil_point_char 108-110°C x_melt_point_char 39-41°C Molecular Weight 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
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