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Showing metabocard for 2-(Ethoxymethyl)phenol (HMDB0040449)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 01:59:26 UTC
Update Date2023-02-21 17:28:17 UTC
HMDB IDHMDB0040449
Secondary Accession Numbers
  • HMDB40449
Metabolite Identification
Common Name2-(Ethoxymethyl)phenol
Description2-(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). 2-(Ethoxymethyl)phenol is a sweet, castoreum, and smoky tasting compound. Based on a literature review a small amount of articles have been published on 2-(Ethoxymethyl)phenol.
Structure
Data?1677000497
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0040449 (2-(Ethoxymethyl)phenol)


  Mrv0541 05061311512D          

 11 11  0  0  0  0            999 V2000
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  8  5  2  0  0  0  0
  8  7  1  0  0  0  0
  9  6  2  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11  2  1  0  0  0  0
 11  7  1  0  0  0  0
M  END
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3D MOL for HMDB0040449 (2-(Ethoxymethyl)phenol)

HMDB0040449
     RDKit          3D
2-(Ethoxymethyl)phenol
 23 23  0  0  0  0  0  0  0  0999 V2000
    3.1777   -0.9920   -0.1275 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5696    0.4060    0.0200 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3097    0.2155    0.4662 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4035    1.2969    0.1281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8742    0.4862    0.2502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0099   -0.5006    1.1586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1045   -1.4006    1.1460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0084   -1.1627    0.1474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9221   -0.1622   -0.7695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8067    0.6850   -0.7004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6901    1.7271   -1.6134 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2208   -1.5202    0.7975 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1550   -0.8301   -0.6527 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5404   -1.5925   -0.8510 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2048    0.9322    0.7468 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6189    0.8942   -0.9846 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5915    1.6627   -0.8616 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5261    2.0085    0.9531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3045   -0.5599    2.0037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1516   -2.1898    1.8622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8683   -1.8644    0.0646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6003   -0.0238   -1.6110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9773    2.4845   -1.5728 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10  5  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  2 16  1  0
  4 17  1  0
  4 18  1  0
  6 19  1  0
  7 20  1  0
  8 21  1  0
  9 22  1  0
 11 23  1  0
M  END
Download

3D SDF for HMDB0040449 (2-(Ethoxymethyl)phenol)


  Mrv0541 05061311512D          

 11 11  0  0  0  0            999 V2000
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  8  5  2  0  0  0  0
  8  7  1  0  0  0  0
  9  6  2  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11  2  1  0  0  0  0
 11  7  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040449

> <DATABASE_NAME>
hmdb

> <SMILES>
CCOCC1=CC=CC=C1O

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

> <INCHI_KEY>
GNNUWFUVNWRCEO-UHFFFAOYSA-N

> <FORMULA>
C9H12O2

> <MOLECULAR_WEIGHT>
152.1904

> <EXACT_MASS>
152.083729628

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
16.890204305538774

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(ethoxymethyl)phenol

> <ALOGPS_LOGP>
1.80

> <JCHEM_LOGP>
1.9022651853333334

> <ALOGPS_LOGS>
-1.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.118167666924354

> <JCHEM_PKA_STRONGEST_BASIC>
-4.152935017396003

> <JCHEM_POLAR_SURFACE_AREA>
29.46

> <JCHEM_REFRACTIVITY>
44.354600000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.76e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(ethoxymethyl)phenol

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0040449 (2-(Ethoxymethyl)phenol)

HMDB0040449
     RDKit          3D
2-(Ethoxymethyl)phenol
 23 23  0  0  0  0  0  0  0  0999 V2000
    3.1777   -0.9920   -0.1275 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5696    0.4060    0.0200 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3097    0.2155    0.4662 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4035    1.2969    0.1281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8742    0.4862    0.2502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0099   -0.5006    1.1586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1045   -1.4006    1.1460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0084   -1.1627    0.1474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9221   -0.1622   -0.7695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8067    0.6850   -0.7004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6901    1.7271   -1.6134 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2208   -1.5202    0.7975 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1550   -0.8301   -0.6527 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5404   -1.5925   -0.8510 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2048    0.9322    0.7468 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6189    0.8942   -0.9846 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5915    1.6627   -0.8616 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5261    2.0085    0.9531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3045   -0.5599    2.0037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1516   -2.1898    1.8622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8683   -1.8644    0.0646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6003   -0.0238   -1.6110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9773    2.4845   -1.5728 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10  5  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  2 16  1  0
  4 17  1  0
  4 18  1  0
  6 19  1  0
  7 20  1  0
  8 21  1  0
  9 22  1  0
 11 23  1  0
M  END
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PDB for HMDB0040449 (2-(Ethoxymethyl)phenol)

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   6.160   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334  -0.770   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       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   1.540   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       0.000   1.540   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  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      -1.334   3.850   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1   11                                                       
CONECT    3    4    5                                                       
CONECT    4    3    6                                                       
CONECT    5    3    8                                                       
CONECT    6    4    9                                                       
CONECT    7    8   11                                                       
CONECT    8    5    7    9                                                  
CONECT    9    6    8   10                                                  
CONECT   10    9                                                            
CONECT   11    2    7                                                       
MASTER        0    0    0    0    0    0    0    0   11    0   22    0
END
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3D PDB for HMDB0040449 (2-(Ethoxymethyl)phenol)

COMPND    HMDB0040449
HETATM    1  C1  UNL     1       3.178  -0.992  -0.127  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.570   0.406   0.020  1.00  0.00           C  
HETATM    3  O1  UNL     1       1.310   0.215   0.466  1.00  0.00           O  
HETATM    4  C3  UNL     1       0.404   1.297   0.128  1.00  0.00           C  
HETATM    5  C4  UNL     1      -0.874   0.486   0.250  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.010  -0.501   1.159  1.00  0.00           C  
HETATM    7  C6  UNL     1      -2.105  -1.401   1.146  1.00  0.00           C  
HETATM    8  C7  UNL     1      -3.008  -1.163   0.147  1.00  0.00           C  
HETATM    9  C8  UNL     1      -2.922  -0.162  -0.770  1.00  0.00           C  
HETATM   10  C9  UNL     1      -1.807   0.685  -0.700  1.00  0.00           C  
HETATM   11  O2  UNL     1      -1.690   1.727  -1.613  1.00  0.00           O  
HETATM   12  H1  UNL     1       3.221  -1.520   0.797  1.00  0.00           H  
HETATM   13  H2  UNL     1       4.155  -0.830  -0.653  1.00  0.00           H  
HETATM   14  H3  UNL     1       2.540  -1.592  -0.851  1.00  0.00           H  
HETATM   15  H4  UNL     1       3.205   0.932   0.747  1.00  0.00           H  
HETATM   16  H5  UNL     1       2.619   0.894  -0.985  1.00  0.00           H  
HETATM   17  H6  UNL     1       0.591   1.663  -0.862  1.00  0.00           H  
HETATM   18  H7  UNL     1       0.526   2.008   0.953  1.00  0.00           H  
HETATM   19  H8  UNL     1      -0.305  -0.560   2.004  1.00  0.00           H  
HETATM   20  H9  UNL     1      -2.152  -2.190   1.862  1.00  0.00           H  
HETATM   21  H10 UNL     1      -3.868  -1.864   0.065  1.00  0.00           H  
HETATM   22  H11 UNL     1      -3.600  -0.024  -1.611  1.00  0.00           H  
HETATM   23  H12 UNL     1      -0.977   2.485  -1.573  1.00  0.00           H  
CONECT    1    2   12   13   14
CONECT    2    3   15   16
CONECT    3    4
CONECT    4    5   17   18
CONECT    5    6    6   10
CONECT    6    7   19
CONECT    7    8    8   20
CONECT    8    9   21
CONECT    9   10   10   22
CONECT   10   11
CONECT   11   23
END
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SMILES for HMDB0040449 (2-(Ethoxymethyl)phenol)

CCOCC1=CC=CC=C1O
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INCHI for HMDB0040449 (2-(Ethoxymethyl)phenol)

InChI=1S/C9H12O2/c1-2-11-7-8-5-3-4-6-9(8)10/h3-6,10H,2,7H2,1H3
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
2-(Ethoxymethyl)-phenolHMDB
2-(Ethoxymethyl)phenol, 9ciHMDB
alpha-Ethoxy-O-cresolHMDB
FEMA 3485HMDB
O-(Ethoxymethyl)phenolHMDB
O-Hydroxybenzyl ethyl etherHMDB
Chemical FormulaC9H12O2
Average Molecular Weight152.1904
Monoisotopic Molecular Weight152.083729628
IUPAC Name2-(ethoxymethyl)phenol
Traditional Name2-(ethoxymethyl)phenol
CAS Registry Number20920-83-6
SMILES
CCOCC1=CC=CC=C1O
InChI Identifier
InChI=1S/C9H12O2/c1-2-11-7-8-5-3-4-6-9(8)10/h3-6,10H,2,7H2,1H3
InChI KeyGNNUWFUVNWRCEO-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).
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzylethers
Direct ParentBenzylethers
Alternative Parents
Substituents
  • Benzylether
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Ether
  • Dialkyl ether
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationSource
ProcessNot Available
Role
Biological roleIndustrial application
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point111.00 to 113.00 °C. @ 20.00 mm HgThe Good Scents Company Information System
Water Solubility0The Good Scents Company Information System
LogP1.734 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility6.76 g/LALOGPS
logP1.8ALOGPS
logP1.9ChemAxon
logS-1.4ALOGPS
pKa (Strongest Acidic)9.12ChemAxon
pKa (Strongest Basic)-4.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area29.46 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity44.35 m³·mol⁻¹ChemAxon
Polarizability16.89 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+132.2731661259
DarkChem[M-H]-129.43531661259
DeepCCS[M+H]+134.58430932474
DeepCCS[M-H]-132.26330932474
DeepCCS[M-2H]-168.78130932474
DeepCCS[M+Na]+143.62530932474
AllCCS[M+H]+132.032859911
AllCCS[M+H-H2O]+127.532859911
AllCCS[M+NH4]+136.232859911
AllCCS[M+Na]+137.432859911
AllCCS[M-H]-133.332859911
AllCCS[M+Na-2H]-134.832859911
AllCCS[M+HCOO]-136.432859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-(Ethoxymethyl)phenolCCOCC1=CC=CC=C1O1923.3Standard polar33892256
2-(Ethoxymethyl)phenolCCOCC1=CC=CC=C1O1236.3Standard non polar33892256
2-(Ethoxymethyl)phenolCCOCC1=CC=CC=C1O1314.0Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
2-(Ethoxymethyl)phenol,1TMS,isomer #1CCOCC1=CC=CC=C1O[Si](C)(C)C1357.1Semi standard non polar33892256
2-(Ethoxymethyl)phenol,1TBDMS,isomer #1CCOCC1=CC=CC=C1O[Si](C)(C)C(C)(C)C1588.3Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2-(Ethoxymethyl)phenol GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4i-3900000000-8701c4f637848e85a9db2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-(Ethoxymethyl)phenol GC-MS (1 TMS) - 70eV, Positivesplash10-004i-3910000000-547ab4889908060238b12017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-(Ethoxymethyl)phenol GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(Ethoxymethyl)phenol 10V, Positive-QTOFsplash10-0udi-0900000000-cafed9191e2d372cf6962016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(Ethoxymethyl)phenol 20V, Positive-QTOFsplash10-0pb9-2900000000-d59393daa38b9626b3032016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(Ethoxymethyl)phenol 40V, Positive-QTOFsplash10-056r-9300000000-e40ee27a9a7e2f072d622016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(Ethoxymethyl)phenol 10V, Negative-QTOFsplash10-0udi-1900000000-f51539f21b304c4109992016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(Ethoxymethyl)phenol 20V, Negative-QTOFsplash10-0udi-4900000000-c42b71514e4416f06ae82016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(Ethoxymethyl)phenol 40V, Negative-QTOFsplash10-0006-9000000000-d3872564a6fd4ce7bd002016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(Ethoxymethyl)phenol 10V, Positive-QTOFsplash10-0a4i-1900000000-dd3b4714315483a3982c2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(Ethoxymethyl)phenol 20V, Positive-QTOFsplash10-052f-9500000000-812110d2d59a529d8f622021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(Ethoxymethyl)phenol 40V, Positive-QTOFsplash10-0006-9100000000-5a7f5d0451db54e567922021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(Ethoxymethyl)phenol 10V, Negative-QTOFsplash10-0a4i-0900000000-14c3b331ae3cd7dd720a2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(Ethoxymethyl)phenol 20V, Negative-QTOFsplash10-0a4i-6900000000-0223a6ad8df8efb382f82021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(Ethoxymethyl)phenol 40V, Negative-QTOFsplash10-0007-9000000000-e75e9cd083fe8388faec2021-09-22Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB020202
KNApSAcK IDNot Available
Chemspider ID2727373
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound3486665
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1036481
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .