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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 01:30:22 UTC

Update Date

2023-02-21 17:27:16 UTC

HMDB ID

HMDB0039956

Secondary Accession Numbers

HMDB39956

Metabolite Identification

Common Name

4-(Ethoxymethyl)phenol

Description

4-(Ethoxymethyl)phenol belongs to the class of organic compounds known as benzylethers. These are aromatic ethers with the general formula ROCR' (R = alkyl, aryl; R'=benzene). Based on a literature review a small amount of articles have been published on 4-(Ethoxymethyl)phenol.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
4-(Ethoxymethyl)-phenol	HMDB
4-Ethoxymethylphenol	HMDB, MeSH
4-Hydroxybenzyl ethyl ether	HMDB
alpha-Ethoxy-P-cresol	HMDB
P-Hydroxybenzyl ethyl ether	HMDB
4Em CPD	MeSH, HMDB

Chemical Formula

C₉H₁₂O₂

Average Molecular Weight

152.1904

Monoisotopic Molecular Weight

152.083729628

IUPAC Name

4-(ethoxymethyl)phenol

Traditional Name

4-(ethoxymethyl)phenol

CAS Registry Number

57726-26-8

SMILES

CCOCC1=CC=C(O)C=C1

InChI Identifier

InChI=1S/C9H12O2/c1-2-11-7-8-3-5-9(10)6-4-8/h3-6,10H,2,7H2,1H3

InChI Key

UWQZVUQKBWZNLN-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzylethers. These are aromatic ethers with the general formula ROCR' (R = alkyl, aryl; R'=benzene).

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzylethers

Direct Parent

Benzylethers

Alternative Parents

Substituents

Benzylether
1-hydroxy-2-unsubstituted benzenoid
Phenol
Ether
Dialkyl ether
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0039956)
Cytoplasm (HMDB: HMDB0039956)

Source

Exogenous

Food

Food (HMDB: HMDB0039956)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0039956)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	52.00 to 53.00 °C. @ 760.00 mm Hg	The Good Scents Company Information System
Boiling Point	240.00 to 242.00 °C. @ 760.00 mm Hg	The Good Scents Company Information System
Water Solubility	8422 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	1.699 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	4.57 g/L	ALOGPS
logP	1.85	ALOGPS
logP	1.9	ChemAxon
logS	-1.5	ALOGPS
pKa (Strongest Acidic)	9.48	ChemAxon
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	29.46 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	44.35 m³·mol⁻¹	ChemAxon
Polarizability	17.07 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

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	133.338	31661259
DarkChem	[M-H]-	131.15	31661259
DeepCCS	[M+H]+	134.588	30932474
DeepCCS	[M-H]-	130.757	30932474
DeepCCS	[M-2H]-	168.237	30932474
DeepCCS	[M+Na]+	143.777	30932474
AllCCS	[M+H]+	132.0	32859911
AllCCS	[M+H-H2O]+	127.5	32859911
AllCCS	[M+NH4]+	136.2	32859911
AllCCS	[M+Na]+	137.4	32859911
AllCCS	[M-H]-	134.2	32859911
AllCCS	[M+Na-2H]-	135.7	32859911
AllCCS	[M+HCOO]-	137.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
4-(Ethoxymethyl)phenol	CCOCC1=CC=C(O)C=C1	2309.9	Standard polar	33892256
4-(Ethoxymethyl)phenol	CCOCC1=CC=C(O)C=C1	1315.0	Standard non polar	33892256
4-(Ethoxymethyl)phenol	CCOCC1=CC=C(O)C=C1	1383.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
4-(Ethoxymethyl)phenol,1TMS,isomer #1	CCOCC1=CC=C(O[Si](C)(C)C)C=C1	1430.3	Semi standard non polar	33892256
4-(Ethoxymethyl)phenol,1TBDMS,isomer #1	CCOCC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1	1665.3	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 4-(Ethoxymethyl)phenol GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-3900000000-2fa903c8868b48b461fe	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-(Ethoxymethyl)phenol GC-MS (1 TMS) - 70eV, Positive	splash10-004i-3900000000-55f0de15f834cd9b5e0e	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-(Ethoxymethyl)phenol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-(Ethoxymethyl)phenol 10V, Negative-QTOF	splash10-0udi-1900000000-3b5871ad6a9a55386f70	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-(Ethoxymethyl)phenol 20V, Negative-QTOF	splash10-0udi-3900000000-48dbb6c4ef4e069063e9	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-(Ethoxymethyl)phenol 40V, Negative-QTOF	splash10-0007-9200000000-7c6c52cc72f8a395e738	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-(Ethoxymethyl)phenol 10V, Negative-QTOF	splash10-0f6t-9400000000-61127fdea9573e271c0e	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-(Ethoxymethyl)phenol 20V, Negative-QTOF	splash10-052f-9500000000-97e16871b1b9ed39e8c6	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-(Ethoxymethyl)phenol 40V, Negative-QTOF	splash10-0006-9000000000-0ff9caaf052742b77ffb	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-(Ethoxymethyl)phenol 10V, Positive-QTOF	splash10-0udi-0900000000-de043fe4570da5310fe4	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-(Ethoxymethyl)phenol 20V, Positive-QTOF	splash10-0pb9-1900000000-2d828836c201f5df806c	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-(Ethoxymethyl)phenol 40V, Positive-QTOF	splash10-0a6r-9600000000-527a51b7ecb62032d781	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-(Ethoxymethyl)phenol 10V, Positive-QTOF	splash10-0a4i-1900000000-c73db3e50c88381e8157	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-(Ethoxymethyl)phenol 20V, Positive-QTOF	splash10-0a4i-5900000000-76dda9233a3deb7e4df4	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-(Ethoxymethyl)phenol 40V, Positive-QTOF	splash10-056u-9200000000-5bccdb01a35d819a37b0	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-04	FELIX lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB019619

KNApSAcK ID

Not Available

Chemspider ID

84647

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

93781

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1496591

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for 4-(Ethoxymethyl)phenol (HMDB0039956)

MOL for HMDB0039956 (4-(Ethoxymethyl)phenol)

3D MOL for HMDB0039956 (4-(Ethoxymethyl)phenol)

3D SDF for HMDB0039956 (4-(Ethoxymethyl)phenol)

3D-SDF for HMDB0039956 (4-(Ethoxymethyl)phenol)

PDB for HMDB0039956 (4-(Ethoxymethyl)phenol)

3D PDB for HMDB0039956 (4-(Ethoxymethyl)phenol)

SMILES for HMDB0039956 (4-(Ethoxymethyl)phenol)

INCHI for HMDB0039956 (4-(Ethoxymethyl)phenol)

Structure for HMDB0039956 (4-(Ethoxymethyl)phenol)

3D Structure for HMDB0039956 (4-(Ethoxymethyl)phenol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra