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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 23:39:17 UTC

Update Date

2023-02-21 17:26:30 UTC

HMDB ID

HMDB0038354

Secondary Accession Numbers

HMDB38354

Metabolite Identification

Common Name

2-Ethoxy-4-(methoxymethyl)phenol

Description

2-Ethoxy-4-(methoxymethyl)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). 2-Ethoxy-4-(methoxymethyl)phenol is a sweet, carnation, and spicy tasting compound. Based on a literature review very few articles have been published on 2-Ethoxy-4-(methoxymethyl)phenol.

Structure

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

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2   12                                                            
CONECT    3    1   13                                                       
CONECT    4    5    8                                                       
CONECT    5    4    9                                                       
CONECT    6    8   10                                                       
CONECT    7    8   12                                                       
CONECT    8    4    6    7                                                  
CONECT    9    5   10   11                                                  
CONECT   10    6    9   13                                                  
CONECT   11    9                                                            
CONECT   12    2    7                                                       
CONECT   13    3   10                                                       
MASTER        0    0    0    0    0    0    0    0   13    0   26    0
END

COMPND    HMDB0038354
HETATM    1  C1  UNL     1      -4.445   0.615   0.645  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.940   0.588   0.587  1.00  0.00           C  
HETATM    3  O1  UNL     1      -2.469  -0.249  -0.446  1.00  0.00           O  
HETATM    4  C3  UNL     1      -1.158  -0.473  -0.742  1.00  0.00           C  
HETATM    5  C4  UNL     1      -0.139   0.140  -0.008  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.189  -0.080  -0.300  1.00  0.00           C  
HETATM    7  C6  UNL     1       2.282   0.576   0.485  1.00  0.00           C  
HETATM    8  O2  UNL     1       3.536   0.191  -0.007  1.00  0.00           O  
HETATM    9  C7  UNL     1       4.548   0.799   0.721  1.00  0.00           C  
HETATM   10  C8  UNL     1       1.492  -0.929  -1.345  1.00  0.00           C  
HETATM   11  C9  UNL     1       0.477  -1.530  -2.064  1.00  0.00           C  
HETATM   12  C10 UNL     1      -0.858  -1.322  -1.787  1.00  0.00           C  
HETATM   13  O3  UNL     1      -1.881  -1.933  -2.519  1.00  0.00           O  
HETATM   14  H1  UNL     1      -4.855   1.527   0.164  1.00  0.00           H  
HETATM   15  H2  UNL     1      -4.924  -0.250   0.173  1.00  0.00           H  
HETATM   16  H3  UNL     1      -4.812   0.643   1.702  1.00  0.00           H  
HETATM   17  H4  UNL     1      -2.595   1.621   0.334  1.00  0.00           H  
HETATM   18  H5  UNL     1      -2.519   0.346   1.567  1.00  0.00           H  
HETATM   19  H6  UNL     1      -0.366   0.802   0.806  1.00  0.00           H  
HETATM   20  H7  UNL     1       2.256   0.210   1.548  1.00  0.00           H  
HETATM   21  H8  UNL     1       2.239   1.677   0.418  1.00  0.00           H  
HETATM   22  H9  UNL     1       4.457   0.487   1.790  1.00  0.00           H  
HETATM   23  H10 UNL     1       4.422   1.904   0.652  1.00  0.00           H  
HETATM   24  H11 UNL     1       5.509   0.502   0.286  1.00  0.00           H  
HETATM   25  H12 UNL     1       2.539  -1.113  -1.588  1.00  0.00           H  
HETATM   26  H13 UNL     1       0.710  -2.202  -2.892  1.00  0.00           H  
HETATM   27  H14 UNL     1      -1.694  -2.547  -3.274  1.00  0.00           H  
CONECT    1    2   14   15   16
CONECT    2    3   17   18
CONECT    3    4
CONECT    4    5    5   12
CONECT    5    6   19
CONECT    6    7   10   10
CONECT    7    8   20   21
CONECT    8    9
CONECT    9   22   23   24
CONECT   10   11   25
CONECT   11   12   12   26
CONECT   12   13
CONECT   13   27
END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
2-Ethoxy-4-(methoxymethyl)-phenol	HMDB
2-Ethoxy-4-(methoxymethyl)phenol, 9ci	HMDB
Methyl diantilis	HMDB

Chemical Formula

C₁₀H₁₄O₃

Average Molecular Weight

182.2164

Monoisotopic Molecular Weight

182.094294314

IUPAC Name

2-ethoxy-4-(methoxymethyl)phenol

Traditional Name

2-ethoxy-4-(methoxymethyl)phenol

CAS Registry Number

5595-79-9

SMILES

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

InChI Identifier

InChI=1S/C10H14O3/c1-3-13-10-6-8(7-12-2)4-5-9(10)11/h4-6,11H,3,7H2,1-2H3

InChI Key

FNEWGEWRECZWQM-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
Phenoxy compound
Phenol ether
1-hydroxy-2-unsubstituted benzenoid
Phenol
Alkyl aryl ether
Ether
Dialkyl ether
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Sweet

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0038354)
Cytoplasm (HMDB: HMDB0038354)

Source

Exogenous

Exogenous (HMDB: HMDB0038354)

Food

Food (HMDB: HMDB0038354)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0038354)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	275.17 °C. @ 760.00 mm Hg (est)	The Good Scents Company Information System
Water Solubility	2262 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	1.571 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	2.03 g/L	ALOGPS
logP	1.79	ALOGPS
logP	1.74	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	9.9	ChemAxon
pKa (Strongest Basic)	-4.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	38.69 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	50.82 m³·mol⁻¹	ChemAxon
Polarizability	20.08 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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]+	140.136	31661259
DarkChem	[M-H]-	139.701	31661259
DeepCCS	[M+H]+	146.82	30932474
DeepCCS	[M-H]-	142.992	30932474
DeepCCS	[M-2H]-	180.66	30932474
DeepCCS	[M+Na]+	156.198	30932474
AllCCS	[M+H]+	139.5	32859911
AllCCS	[M+H-H2O]+	135.3	32859911
AllCCS	[M+NH4]+	143.5	32859911
AllCCS	[M+Na]+	144.6	32859911
AllCCS	[M-H]-	141.6	32859911
AllCCS	[M+Na-2H]-	142.6	32859911
AllCCS	[M+HCOO]-	143.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-Ethoxy-4-(methoxymethyl)phenol	CCOC1=C(O)C=CC(COC)=C1	2331.0	Standard polar	33892256
2-Ethoxy-4-(methoxymethyl)phenol	CCOC1=C(O)C=CC(COC)=C1	1452.8	Standard non polar	33892256
2-Ethoxy-4-(methoxymethyl)phenol	CCOC1=C(O)C=CC(COC)=C1	1454.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2-Ethoxy-4-(methoxymethyl)phenol,1TMS,isomer #1	CCOC1=CC(COC)=CC=C1O[Si](C)(C)C	1496.2	Semi standard non polar	33892256
2-Ethoxy-4-(methoxymethyl)phenol,1TBDMS,isomer #1	CCOC1=CC(COC)=CC=C1O[Si](C)(C)C(C)(C)C	1717.2	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 - 2-Ethoxy-4-(methoxymethyl)phenol GC-MS (Non-derivatized) - 70eV, Positive	splash10-0uk9-1900000000-335d33ed1033cecf6c5d	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Ethoxy-4-(methoxymethyl)phenol GC-MS (1 TMS) - 70eV, Positive	splash10-024s-3590000000-80e582c6ebc4d8a624e1	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Ethoxy-4-(methoxymethyl)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 - 2-Ethoxy-4-(methoxymethyl)phenol 10V, Positive-QTOF	splash10-001i-0900000000-f6a49a2ff480965a6177	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Ethoxy-4-(methoxymethyl)phenol 20V, Positive-QTOF	splash10-0f89-0900000000-9f18975b2c03531eaf4e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Ethoxy-4-(methoxymethyl)phenol 40V, Positive-QTOF	splash10-0abi-3900000000-cb26a308b022b747ffd6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Ethoxy-4-(methoxymethyl)phenol 10V, Negative-QTOF	splash10-001i-0900000000-84ed474b3f80d75b97f1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Ethoxy-4-(methoxymethyl)phenol 20V, Negative-QTOF	splash10-0f89-1900000000-18404d8f2d4cdcb5e0ca	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Ethoxy-4-(methoxymethyl)phenol 40V, Negative-QTOF	splash10-0pia-4900000000-4047727f36dd56048cc3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Ethoxy-4-(methoxymethyl)phenol 10V, Positive-QTOF	splash10-0kmi-0900000000-f39b07e6403ea338ca8f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Ethoxy-4-(methoxymethyl)phenol 20V, Positive-QTOF	splash10-0a4i-0900000000-9d704c354a95cdc1a05d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Ethoxy-4-(methoxymethyl)phenol 40V, Positive-QTOF	splash10-0ab9-9700000000-cc51de308b8e3468446c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Ethoxy-4-(methoxymethyl)phenol 10V, Negative-QTOF	splash10-001r-0900000000-72e79bb5f30b502a2d1c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Ethoxy-4-(methoxymethyl)phenol 20V, Negative-QTOF	splash10-00di-0900000000-5afc10ff400a23dfef86	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Ethoxy-4-(methoxymethyl)phenol 40V, Negative-QTOF	splash10-00di-3900000000-92a01fab840f7964c04a	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
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, 100 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, 1000 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 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
Predicted 1D NMR	¹³C 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+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

FDB017691

KNApSAcK ID

Not Available

Chemspider ID

4955670

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

6453284

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1009761

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 2-Ethoxy-4-(methoxymethyl)phenol (HMDB0038354)

MOL for HMDB0038354 (2-Ethoxy-4-(methoxymethyl)phenol)

3D MOL for HMDB0038354 (2-Ethoxy-4-(methoxymethyl)phenol)

3D SDF for HMDB0038354 (2-Ethoxy-4-(methoxymethyl)phenol)

3D-SDF for HMDB0038354 (2-Ethoxy-4-(methoxymethyl)phenol)

PDB for HMDB0038354 (2-Ethoxy-4-(methoxymethyl)phenol)

3D PDB for HMDB0038354 (2-Ethoxy-4-(methoxymethyl)phenol)

SMILES for HMDB0038354 (2-Ethoxy-4-(methoxymethyl)phenol)

INCHI for HMDB0038354 (2-Ethoxy-4-(methoxymethyl)phenol)

Structure for HMDB0038354 (2-Ethoxy-4-(methoxymethyl)phenol)

3D Structure for HMDB0038354 (2-Ethoxy-4-(methoxymethyl)phenol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra