Showing Compound 4-Ethylbenzoic acid (FDB022844)

Record Information

Version

1.0

Creation date

2011-09-21 00:20:27 UTC

Update date

2015-10-09 22:31:52 UTC

Primary ID

FDB022844

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

4-Ethylbenzoic acid

Description

4-Ethylbenzoic acid, also known as 4-ethylbenzoate, belongs to the class of organic compounds known as benzoic acids. These are organic Compounds containing a benzene ring which bears at least one carboxyl group. Based on a literature review a significant number of articles have been published on 4-Ethylbenzoic acid.

CAS Number

619-64-7

Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Synonym	Source
4-Ethylbenzoate	Generator
4-Ethyl-benzoic acid	ChEMBL, HMDB
4-Ethyl-benzoate	Generator, HMDB
4-Ethyl benzoate	HMDB
4-Ethyl benzoic acid	HMDB
P-Ethylbenzoate	HMDB
P-Ethylbenzoic acid	HMDB
4-Ethyl Benzoate	hmdb
4-Ethyl Benzoic acid	hmdb
4-Ethylbenzoic acid	hmdb
p-Ethylbenzoate	hmdb
p-Ethylbenzoic acid	hmdb

Predicted Properties

Property	Value	Source
Water Solubility	0.73 g/L	ALOGPS
logP	2.77	ALOGPS
logP	2.59	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	4.25	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	37.3 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	42.96 m³·mol⁻¹	ChemAxon
Polarizability	16.13 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C9H10O2

IUPAC name

4-ethylbenzoic acid

InChI Identifier

InChI=1S/C9H10O2/c1-2-7-3-5-8(6-4-7)9(10)11/h3-6H,2H2,1H3,(H,10,11)

InChI Key

ZQVKTHRQIXSMGY-UHFFFAOYSA-N

Isomeric SMILES

CCC1=CC=C(C=C1)C(O)=O

Average Molecular Weight

150.1745

Monoisotopic Molecular Weight

150.068079564

Classification

Description

Belongs to the class of organic compounds known as benzoic acids. These are organic Compounds containing a benzene ring which bears at least one carboxyl group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Benzoic acids

Alternative Parents

Substituents

Benzoic acid
Benzoyl
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Disposition

Biological location:

Subcellular:

Biofluid and excreta:

Role

Environmental role:

Environmental contaminant

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	Solid
Physical Description	Not Available
Mass Composition	Not Available
Melting Point	Not Available
Boiling Point	Not Available
Experimental Water Solubility	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Isoelectric point	Not Available
Charge	Not Available
Optical Rotation	Not Available
Spectroscopic UV Data	Not Available
Density	Not Available
Refractive Index	Not Available

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	4-Ethylbenzoic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0zgr-2900000000-a6c55e1ff10726219d6e	Spectrum
Predicted GC-MS	4-Ethylbenzoic acid, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0ab9-9740000000-d397b1930a5888691124	Spectrum
Predicted GC-MS	4-Ethylbenzoic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	4-Ethylbenzoic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated)	splash10-004i-9100000000-c6002febf8d9e20b18e1	2012-07-25	View Spectrum
MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated)	splash10-004i-9000000000-8f5e73bfed9d47597087	2012-07-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0ue9-0900000000-fa183983005e4e1920fd	2017-06-28	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-053r-0900000000-135cd925e7b64a553a29	2017-06-28	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0pdr-9500000000-e353b3cd68834e853c18	2017-06-28	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0900000000-18bbac24af46cbcefcc6	2017-06-28	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4j-0900000000-75e5b0e20161a23bce87	2017-06-28	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-5900000000-c901579890e312559f09	2017-06-28	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0zgi-0900000000-181611de43da75055acf	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a59-0900000000-7af2cad09c9d372b795e	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-004i-9100000000-d4dcd23ea69646db3093	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0900000000-e0b12c10ffeec106d759	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-2900000000-f85a65689c98992c1833	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9000000000-d574bdc3a98de61f467a	2021-09-23	View Spectrum

NMR

Type	Description		View
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, experimental)		Spectrum
2D NMR	[¹H, ¹³C]-HSQC NMR Spectrum (2D, 600 MHz, H₂O, experimental)		Spectrum

External Links

ChemSpider ID

11589

ChEMBL ID

CHEMBL100768

KEGG Compound ID

Not Available

Pubchem Compound ID

12086

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

1061

DrugBank ID

Not Available

HMDB ID

HMDB02097

CRC / DFC (Dictionary of Food Compounds) ID

Not Available

EAFUS ID

Not Available

Dr. Duke ID

Not Available

BIGG ID

Not Available

KNApSAcK ID

Not Available

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

Not Available

SuperScent ID

Not Available

Wikipedia ID

Not Available

Phenol-Explorer Metabolite ID

1061

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

Food	Content Range	Average	Reference
Food			Reference

Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

Not Available

Files

MSDS

show

References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference

Not Available

Showing Compound 4-Ethylbenzoic acid (FDB022844)

Structure for FDB022844 (4-Ethylbenzoic acid)