Cannabis Compound Database: Showing Compound Card for 4-Ethylbenzaldehyde (CDB000175)

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Identification Taxonomy Ontology Physical properties Spectra Protein target Pathways Concentrations Links References Show 25 proteins XML

Record Information

Version

1.0

Created at

2020-03-18 23:27:34 UTC

Updated at

2020-12-07 19:07:12 UTC

CannabisDB ID

CDB000175

Secondary Accession Numbers

Not Available

Cannabis Compound Identification

Common Name

4-Ethylbenzaldehyde

Description

4-Ethylbenzaldehyde, also known as benzaldehyde,4-ethyl or EBAL, belongs to the class of organic compounds known as benzoyl derivatives. These are organic compounds containing an acyl moiety of benzoic acid with the formula (C6H5CO-). 4-Ethylbenzaldehyde is a neutral compound. 4-Ethylbenzaldehyde is a colorless to pale yellow clear liquid with a bitter almond, sweet, anise, cherry odor ( Ref:DOI ). 4-Ethylbenzaldehyde has been in alcoholic beverages, nuts, and tea. This could make 4-ethylbenzaldehyde a potential biomarker for the consumption of these foods. 4-Ethylbenzaldehye is a derivative of benzaldehyde. As a volatile component 4-ethylbenzaldehyde is found in plants such as cannabis (PMID: 6991645 ) and Z. mays ( Ref:DOI ).

Structure

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

Synonyms

Value	Source
4-Ethyl-benzaldehyde	HMDB
BENZALDEHYDE,4-ethyl	HMDB
EBAL	HMDB
Ethyl benzaldehyde	HMDB
Ethyl-benzaldehyde	HMDB
FEMA 3756	HMDB
P-Ethyl-benzaldehyde	HMDB
P-Ethylbenzaldehyde	HMDB

Chemical Formula

C₉H₁₀O

Average Molecular Weight

134.18

Monoisotopic Molecular Weight

134.0732

IUPAC Name

4-ethylbenzaldehyde

Traditional Name

4-ethylbenzaldehyde

CAS Registry Number

4748-78-1

SMILES

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

InChI Identifier

InChI=1S/C9H10O/c1-2-8-3-5-9(7-10)6-4-8/h3-7H,2H2,1H3

InChI Key

QNGNSVIICDLXHT-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzoyl derivatives. These are organic compounds containing an acyl moiety of benzoic acid with the formula (C6H5CO-).

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoyl derivatives

Direct Parent

Benzoyl derivatives

Alternative Parents

Substituents

Benzoyl
Benzaldehyde
Aryl-aldehyde
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Aldehyde
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Plant

Role

Industrial application:

Food and nutrition:

Flavoring agent

Physical Properties

State

Solid

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
logP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	2.71	ALOGPS
logP	2.64	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Basic)	-7.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	17.07 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	42.28 m³·mol⁻¹	ChemAxon
Polarizability	15.12 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

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
GC-MS	4-Ethylbenzaldehyde, non-derivatized, GC-MS Spectrum	splash10-001i-7900000000-6a3ae9843f99712bf916	Spectrum
GC-MS	4-Ethylbenzaldehyde, non-derivatized, GC-MS Spectrum	splash10-001i-3900000000-d03f4f4d16760a07a4e0	Spectrum
GC-MS	4-Ethylbenzaldehyde, non-derivatized, GC-MS Spectrum	splash10-001i-8900000000-82ca7060f7613dd16c1d	Spectrum
GC-MS	4-Ethylbenzaldehyde, non-derivatized, GC-MS Spectrum	splash10-001i-7900000000-6a3ae9843f99712bf916	Spectrum
GC-MS	4-Ethylbenzaldehyde, non-derivatized, GC-MS Spectrum	splash10-001i-3900000000-d03f4f4d16760a07a4e0	Spectrum
GC-MS	4-Ethylbenzaldehyde, non-derivatized, GC-MS Spectrum	splash10-001i-8900000000-82ca7060f7613dd16c1d	Spectrum
Predicted GC-MS	4-Ethylbenzaldehyde, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-067i-2900000000-d010447bf25b4ddfa431	Spectrum
Predicted GC-MS	4-Ethylbenzaldehyde, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-0900000000-0ae14cf704183806f2c6	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-0900000000-09a3700ff74df97af5da	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0i2l-9300000000-2edeec0cc3b65da2078c	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-0900000000-869ebcc7c9552522b81e	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001i-0900000000-b4c298347aafc757d258	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-3900000000-9bd655656f5f06a1f101	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-0900000000-b646282963ddd573b4f4	2021-09-21	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-053r-1900000000-491e7fa9956be0e702f8	2021-09-21	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00or-9400000000-0b78a8bd01423970c638	2021-09-21	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-0900000000-bb9d5b1dcb5a8f18b314	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-7900000000-f76d045c51970e2bcb0e	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0fb9-9000000000-75a5666babf76ef6791e	2021-09-25	View Spectrum

NMR

Not Available

Pathways

Not Available

Protein Targets

Enzymes

Not Available

Transporters

Not Available

Metal Bindings

Not Available

Receptors

Protein Name	Gene Name	Locus	Uniprot ID	Details
Taste receptor type 2 member 10	TAS2R10	12p13	Q9NYW0	details
Taste receptor type 2 member 16	TAS2R16	7q31.1-q31.3\|7q31	Q9NYV7	details
Taste receptor type 2 member 40	TAS2R40	7q34	P59535	details
Taste receptor type 2 member 3	TAS2R3	7q31.3-q32	Q9NYW6	details
Taste receptor type 2 member 4	TAS2R4	7q31.3-q32	Q9NYW5	details
Taste receptor type 2 member 7	TAS2R7	12p13	Q9NYW3	details
Taste receptor type 2 member 9	TAS2R9	12p13	Q9NYW1	details
Taste receptor type 2 member 50	TAS2R50	12p13.2	P59544	details
Taste receptor type 2 member 38	TAS2R38	7q34	P59533	details
Taste receptor type 2 member 31	TAS2R31	12p13.2	P59538	details
Taste receptor type 2 member 1	TAS2R1	5p15.31	Q9NYW7	details
Taste receptor type 2 member 20	TAS2R20	12p13.2	P59543	details
Taste receptor type 2 member 39	TAS2R39	7q34	P59534	details
Taste receptor type 2 member 19	TAS2R19	12p13.2	P59542	details
Taste receptor type 2 member 45	TAS2R45		P59539	details
Taste receptor type 2 member 30	TAS2R30	12p13.2	P59541	details
Taste receptor type 2 member 42	TAS2R42		Q7RTR8	details
Taste receptor type 2 member 41	TAS2R41	7q35	P59536	details
Taste receptor type 2 member 43	TAS2R43	12p13.2	P59537	details
Taste receptor type 2 member 5	TAS2R5	7q34	Q9NYW4	details
Taste receptor type 2 member 46	TAS2R46	12p13.2	P59540	details
Taste receptor type 2 member 13	TAS2R13	12p13.2	Q9NYV9	details
Taste receptor type 2 member 60	TAS2R60	7q35	P59551	details
Taste receptor type 2 member 8	TAS2R8	12p13.2	Q9NYW2	details
Taste receptor type 2 member 14	TAS2R14	12p13.2	Q9NYV8	details

Transcriptional Factors

Not Available

Concentrations Data

Not Available

External Links

HMDB ID

HMDB0032024

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB008722

KNApSAcK ID

Not Available

Chemspider ID

21105903

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

4-Ethylbenzaldehyde

METLIN ID

Not Available

PubChem Compound

20861

PDB ID

Not Available

ChEBI ID

Not Available

References

General References

Turner CE, Elsohly MA, Boeren EG: Constituents of Cannabis sativa L. XVII. A review of the natural constituents. J Nat Prod. 1980 Mar-Apr;43(2):169-234. doi: 10.1021/np50008a001. [PubMed:6991645 ]

Only showing the first 10 proteins. There are 25 proteins in total.

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Only showing the first 10 proteins. There are 25 proteins in total.

Show All

Showing Compound Card for 4-Ethylbenzaldehyde (CDB000175)

Structure for CDB000175 (4-Ethylbenzaldehyde)