ChemFOnt: Showing chemical card for 4-hydroxy-3-methoxybenzoic acid ethyl ester (CFc000283429)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 03:36:41 UTC

Chemfont ID

CFc000283429

Molecule Identification

Common Name

4-hydroxy-3-methoxybenzoic acid ethyl ester

Definition

Flavouring compound [Flavornet]

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Ethyl vanillic acid	Generator
4-Hydroxy-3-methoxybenzoate ethyl ester	Generator

Chemical Formula

C₁₀H₁₂O₄

Average Molecular Weight

196.202

Monoisotopic Molecular Weight

196.073558866

IUPAC Name

ethyl 4-hydroxy-3-methoxybenzoate

Traditional Name

ethyl 4-hydroxy-3-methoxybenzoate

CAS Registry Number

617-05-0

SMILES

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

InChI Identifier

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

InChI Key

MWAYRGBWOVHDDZ-UHFFFAOYSA-N

Chemical Taxonomy

Description

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.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

M-methoxybenzoic acids and derivatives

Alternative Parents

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

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Sweet

Disposition

Source

Exogenous

Exogenous (HMDB: HMDB0303913)

Food

Beverage

Fermented beverage

Red wine (FooDB: FOOD00911)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	2.05 g/L	ALOGPS
logP	2.68	ALOGPS
logP	1.87	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	8.99	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	55.76 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	51.28 m³·mol⁻¹	ChemAxon
Polarizability	19.84 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0303913

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB029772

KNApSAcK ID

C00030768

Chemspider ID

11541

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

12038

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 4-hydroxy-3-methoxybenzoic acid ethyl ester (CFc000283429)

MOL for CFc000283429 (4-hydroxy-3-methoxybenzoic acid ethyl ester)

3D MOL for CFc000283429 (4-hydroxy-3-methoxybenzoic acid ethyl ester)

3D SDF for CFc000283429 (4-hydroxy-3-methoxybenzoic acid ethyl ester)

3D-SDF for CFc000283429 (4-hydroxy-3-methoxybenzoic acid ethyl ester)

PDB for CFc000283429 (4-hydroxy-3-methoxybenzoic acid ethyl ester)

3D PDB for CFc000283429 (4-hydroxy-3-methoxybenzoic acid ethyl ester)

SMILES for CFc000283429 (4-hydroxy-3-methoxybenzoic acid ethyl ester)

INCHI for CFc000283429 (4-hydroxy-3-methoxybenzoic acid ethyl ester)

Structure for CFc000283429 (4-hydroxy-3-methoxybenzoic acid ethyl ester)

3D Structure for CFc000283429 (4-hydroxy-3-methoxybenzoic acid ethyl ester)