Showing Compound 4-Ethoxybenzaldehyde (FDB012201)

Record Information

Version

1.0

Creation date

2010-04-08 22:10:02 UTC

Update date

2019-11-26 03:06:23 UTC

Primary ID

FDB012201

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

4-Ethoxybenzaldehyde

Description

4-Ethoxybenzaldehyde belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring. 4-Ethoxybenzaldehyde is a sweet, anisic, and floral tasting compound. 4-Ethoxybenzaldehyde has been detected, but not quantified in, several different foods, such as black tea, green tea, herbal tea, red tea, and teas (Camellia sinensis). This could make 4-ethoxybenzaldehyde a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on 4-Ethoxybenzaldehyde.

CAS Number

10031-82-0

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
4-(Ethyloxy)benzaldehyde	HMDB
4-Ethoxy-benzaldehyde	HMDB
Ethoxybenzaldehyde	HMDB
FEMA 2413	HMDB
Homoanisaldehyde	HMDB
P-Ethoxy-benzaldehyde	HMDB
P-Ethoxybenzaldehyde	HMDB
4-(ethyloxy)benzaldehyde	biospider
4-Ethoxybenzaldehyde	db_source
Benzaldehyde, 4-ethoxy-	biospider
Benzaldehyde, p-ethoxy-	biospider
Ethoxybenzaldehyde, p-	biospider
P-ethoxybenzaldehyde	biospider

Predicted Properties

Property	Value	Source
Water Solubility	0.74 g/L	ALOGPS
logP	2.18	ALOGPS
logP	1.88	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Basic)	-4.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.3 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	43.85 m³·mol⁻¹	ChemAxon
Polarizability	16.18 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-ethoxybenzaldehyde

InChI Identifier

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

InChI Key

JRHHJNMASOIRDS-UHFFFAOYSA-N

Isomeric SMILES

CCOC1=CC=C(C=O)C=C1

Average Molecular Weight

150.1745

Monoisotopic Molecular Weight

150.068079564

Classification

Description

Belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Phenol ethers

Sub Class

Not Available

Direct Parent

Phenol ethers

Alternative Parents

Substituents

Phenoxy compound
Phenol ether
Benzoyl
Benzaldehyde
Aryl-aldehyde
Alkyl aryl ether
Monocyclic benzene moiety
Ether
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

Source:

Food

Biological:

Plant

Biological location:

Subcellular:

Cytoplasm

Cell and elements:

Extracellular

Role

Industrial application:

Food and nutrition:

Flavoring agent

Biological role:

Nutrient

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	Liquid
Physical Description	Not Available
Mass Composition	C 71.98%; H 6.71%; O 21.31%	DFC
Melting Point	Mp 13-14°	DFC
Boiling Point	Bp20 140°	DFC
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-Ethoxybenzaldehyde, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-00di-3900000000-89c446c6a0007d71fca2	Spectrum
Predicted GC-MS	4-Ethoxybenzaldehyde, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	4-Ethoxybenzaldehyde, 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	splash10-0udi-0900000000-9299ae545d843a85c3a9	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0uk9-1900000000-502f4d16ee83d0ef4896	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-056u-9400000000-30b666a9cbc9bb8d4dd2	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0900000000-c6eacf3424c49442e7b8	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-006t-0900000000-bafc189a76fa9f387f58	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00xr-8900000000-ae2437462e1056c19c21	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-006t-0900000000-3a1f4061d38708bc7698	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00dl-3900000000-3aa253876ab00368bda9	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00xu-9700000000-a7e5391e2d393b965fe3	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0fk9-1900000000-8d34e14bc1e0de2f84ab	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0fk9-2900000000-9a3bd5eb7325491cb56f	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-102c-9200000000-7dc17823a28adc52b679	2021-09-25	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

21105889

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

24834

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB33970

CRC / DFC (Dictionary of Food Compounds) ID

FBR96-V:HFB68-K

EAFUS ID

1122

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

rw1022121

SuperScent ID

Not Available

Wikipedia ID

Not Available

Phenol-Explorer Metabolite ID

Not Available

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

Flavor	Citations
sweet	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
spicy	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
floral	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
anisic	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.