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Showing metabocard for 2-Ethoxy-5-(1-propenyl)phenol (HMDB0040800)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 02:23:06 UTC
Update Date2023-02-21 17:28:28 UTC
HMDB IDHMDB0040800
Secondary Accession Numbers
  • HMDB40800
Metabolite Identification
Common Name2-Ethoxy-5-(1-propenyl)phenol
Description2-Ethoxy-5-(1-propenyl)phenol belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring. 2-Ethoxy-5-(1-propenyl)phenol is a sweet, phenolic, and powdery tasting compound. Based on a literature review very few articles have been published on 2-Ethoxy-5-(1-propenyl)phenol.
Structure
Data?1677000508
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0040800 (2-Ethoxy-5-(1-propenyl)phenol)


  Mrv0541 02241217022D          

 13 13  0  0  0  0            999 V2000
   -2.0330   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7475   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7475   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0330   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3186   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3186   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4620   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4620   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1765   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0330   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6041   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6041   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1104    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4 10  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
M  END
Download

3D MOL for HMDB0040800 (2-Ethoxy-5-(1-propenyl)phenol)

HMDB0040800
     RDKit          3D
2-Ethoxy-5-(1-propenyl)phenol
 27 27  0  0  0  0  0  0  0  0999 V2000
    5.1173    0.5484   -0.6221 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6101    0.6153   -0.6122 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8945   -0.2978    0.0112 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4505   -0.2848    0.0541 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6614    0.6611   -0.5372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7341    0.5773   -0.4326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3277   -0.4536    0.2635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6816   -0.5272    0.3600 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6076    0.3683   -0.1935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0270   -0.0244    0.1143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5314   -1.4054    0.8584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1874   -2.4246    1.5492 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8331   -1.3301    0.7605 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4613   -0.0177   -1.5190 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5005    0.0855    0.3101 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4800    1.5950   -0.6335 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0897    1.4117   -1.1152 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4572   -1.1030    0.5184 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1338    1.4598   -1.0770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3066    1.3418   -0.9129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4274    0.5081   -1.2814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4241    1.3614    0.2717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6859    0.2316   -0.7398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1455   -1.1181    0.2730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3324    0.4563    1.0642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6896   -3.1762    2.0236 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4190   -2.1006    1.2442 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  7 11  1  0
 11 12  1  0
 11 13  2  0
 13  4  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  3 18  1  0
  5 19  1  0
  6 20  1  0
  9 21  1  0
  9 22  1  0
 10 23  1  0
 10 24  1  0
 10 25  1  0
 12 26  1  0
 13 27  1  0
M  END
Download

3D SDF for HMDB0040800 (2-Ethoxy-5-(1-propenyl)phenol)


  Mrv0541 02241217022D          

 13 13  0  0  0  0            999 V2000
   -2.0330   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7475   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7475   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0330   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3186   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3186   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4620   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4620   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1765   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0330   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6041   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6041   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1104    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4 10  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040800

> <DATABASE_NAME>
hmdb

> <SMILES>
CCOC1=C(O)C=C(\C=C\C)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C11H14O2/c1-3-5-9-6-7-11(13-4-2)10(12)8-9/h3,5-8,12H,4H2,1-2H3/b5-3+

> <INCHI_KEY>
RADIRXJQODWKGQ-HWKANZROSA-N

> <FORMULA>
C11H14O2

> <MOLECULAR_WEIGHT>
178.2277

> <EXACT_MASS>
178.099379692

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
20.540075057686828

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-ethoxy-5-[(1E)-prop-1-en-1-yl]phenol

> <ALOGPS_LOGP>
3.42

> <JCHEM_LOGP>
2.9921542459999997

> <ALOGPS_LOGS>
-2.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.843462593408686

> <JCHEM_PKA_STRONGEST_BASIC>
-4.902425500911329

> <JCHEM_POLAR_SURFACE_AREA>
29.46

> <JCHEM_REFRACTIVITY>
54.6105

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.43e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-ethoxy-5-[(1E)-prop-1-en-1-yl]phenol

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0040800 (2-Ethoxy-5-(1-propenyl)phenol)

HMDB0040800
     RDKit          3D
2-Ethoxy-5-(1-propenyl)phenol
 27 27  0  0  0  0  0  0  0  0999 V2000
    5.1173    0.5484   -0.6221 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6101    0.6153   -0.6122 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8945   -0.2978    0.0112 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4505   -0.2848    0.0541 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6614    0.6611   -0.5372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7341    0.5773   -0.4326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3277   -0.4536    0.2635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6816   -0.5272    0.3600 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6076    0.3683   -0.1935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0270   -0.0244    0.1143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5314   -1.4054    0.8584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1874   -2.4246    1.5492 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8331   -1.3301    0.7605 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4613   -0.0177   -1.5190 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5005    0.0855    0.3101 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4800    1.5950   -0.6335 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0897    1.4117   -1.1152 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4572   -1.1030    0.5184 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1338    1.4598   -1.0770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3066    1.3418   -0.9129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4274    0.5081   -1.2814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4241    1.3614    0.2717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6859    0.2316   -0.7398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1455   -1.1181    0.2730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3324    0.4563    1.0642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6896   -3.1762    2.0236 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4190   -2.1006    1.2442 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  7 11  1  0
 11 12  1  0
 11 13  2  0
 13  4  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  3 18  1  0
  5 19  1  0
  6 20  1  0
  9 21  1  0
  9 22  1  0
 10 23  1  0
 10 24  1  0
 10 25  1  0
 12 26  1  0
 13 27  1  0
M  END
Download

PDB for HMDB0040800 (2-Ethoxy-5-(1-propenyl)phenol)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -3.795  -2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.129  -3.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.129  -4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.795  -5.390   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.461  -4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.461  -3.080   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -6.462  -5.390   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -6.462  -6.930   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -7.796  -7.700   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -3.795  -6.930   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -1.128  -2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.128  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.206   0.000   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    7                                                  
CONECT    4    3    5   10                                                  
CONECT    5    4    6                                                       
CONECT    6    5    1   11                                                  
CONECT    7    3    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8                                                            
CONECT   10    4                                                            
CONECT   11    6   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   26    0
END
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3D PDB for HMDB0040800 (2-Ethoxy-5-(1-propenyl)phenol)

COMPND    HMDB0040800
HETATM    1  C1  UNL     1       5.117   0.548  -0.622  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.610   0.615  -0.612  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.894  -0.298   0.011  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.450  -0.285   0.054  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.661   0.661  -0.537  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.734   0.577  -0.433  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.328  -0.454   0.264  1.00  0.00           C  
HETATM    8  O1  UNL     1      -2.682  -0.527   0.360  1.00  0.00           O  
HETATM    9  C8  UNL     1      -3.608   0.368  -0.193  1.00  0.00           C  
HETATM   10  C9  UNL     1      -5.027  -0.024   0.114  1.00  0.00           C  
HETATM   11  C10 UNL     1      -0.531  -1.405   0.858  1.00  0.00           C  
HETATM   12  O2  UNL     1      -1.187  -2.425   1.549  1.00  0.00           O  
HETATM   13  C11 UNL     1       0.833  -1.330   0.761  1.00  0.00           C  
HETATM   14  H1  UNL     1       5.461  -0.018  -1.519  1.00  0.00           H  
HETATM   15  H2  UNL     1       5.501   0.085   0.310  1.00  0.00           H  
HETATM   16  H3  UNL     1       5.480   1.595  -0.634  1.00  0.00           H  
HETATM   17  H4  UNL     1       3.090   1.412  -1.115  1.00  0.00           H  
HETATM   18  H5  UNL     1       3.457  -1.103   0.518  1.00  0.00           H  
HETATM   19  H6  UNL     1       1.134   1.460  -1.077  1.00  0.00           H  
HETATM   20  H7  UNL     1      -1.307   1.342  -0.913  1.00  0.00           H  
HETATM   21  H8  UNL     1      -3.427   0.508  -1.281  1.00  0.00           H  
HETATM   22  H9  UNL     1      -3.424   1.361   0.272  1.00  0.00           H  
HETATM   23  H10 UNL     1      -5.686   0.232  -0.740  1.00  0.00           H  
HETATM   24  H11 UNL     1      -5.146  -1.118   0.273  1.00  0.00           H  
HETATM   25  H12 UNL     1      -5.332   0.456   1.064  1.00  0.00           H  
HETATM   26  H13 UNL     1      -0.690  -3.176   2.024  1.00  0.00           H  
HETATM   27  H14 UNL     1       1.419  -2.101   1.244  1.00  0.00           H  
CONECT    1    2   14   15   16
CONECT    2    3    3   17
CONECT    3    4   18
CONECT    4    5    5   13
CONECT    5    6   19
CONECT    6    7    7   20
CONECT    7    8   11
CONECT    8    9
CONECT    9   10   21   22
CONECT   10   23   24   25
CONECT   11   12   13   13
CONECT   12   26
CONECT   13   27
END
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SMILES for HMDB0040800 (2-Ethoxy-5-(1-propenyl)phenol)

CCOC1=C(O)C=C(\C=C\C)C=C1
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INCHI for HMDB0040800 (2-Ethoxy-5-(1-propenyl)phenol)

InChI=1S/C11H14O2/c1-3-5-9-6-7-11(13-4-2)10(12)8-9/h3,5-8,12H,4H2,1-2H3/b5-3+
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View in JSmolView Stereo Labels
Synonyms
ValueSource
2-Ethoxy-5-(1-propenyl)phenol, 9ciHMDB
2-Ethoxy-5-[(1E)-1-propenyl]phenolHMDB
5-PropenylguaetholHMDB
6-Ethoxy-m-anolHMDB
FEMA 2922HMDB
Hydroxy methyl anetholHMDB
IsosafroeugenolHMDB
IsosafroeugenoleHMDB
Propenyl guaetholHMDB
PropenylguaetholHMDB
PropenylguaetholeHMDB
PropenylguaetolHMDB
trans-2-Ethoxy-5-(1-propenyl)phenolHMDB
VanitropeHMDB
Chemical FormulaC11H14O2
Average Molecular Weight178.2277
Monoisotopic Molecular Weight178.099379692
IUPAC Name2-ethoxy-5-[(1E)-prop-1-en-1-yl]phenol
Traditional Name2-ethoxy-5-[(1E)-prop-1-en-1-yl]phenol
CAS Registry Number94-86-0
SMILES
CCOC1=C(O)C=C(\C=C\C)C=C1
InChI Identifier
InChI=1S/C11H14O2/c1-3-5-9-6-7-11(13-4-2)10(12)8-9/h3,5-8,12H,4H2,1-2H3/b5-3+
InChI KeyRADIRXJQODWKGQ-HWKANZROSA-N
Chemical Taxonomy
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.
KingdomOrganic compounds
Super ClassBenzenoids
ClassPhenol ethers
Sub ClassNot Available
Direct ParentPhenol ethers
Alternative Parents
Substituents
  • Phenoxy compound
  • Styrene
  • Phenol ether
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Alkyl aryl ether
  • Monocyclic benzene moiety
  • 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
Industrial applicationBiological role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point86 - 88 °CNot Available
Boiling Point312.00 to 313.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility116.2 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP3.415 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.64 g/LALOGPS
logP3.42ALOGPS
logP2.99ChemAxon
logS-2.4ALOGPS
pKa (Strongest Acidic)9.84ChemAxon
pKa (Strongest Basic)-4.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area29.46 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity54.61 m³·mol⁻¹ChemAxon
Polarizability20.54 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+143.48130932474
DeepCCS[M-H]-140.6930932474
DeepCCS[M-2H]-176.82530932474
DeepCCS[M+Na]+152.36430932474
AllCCS[M+H]+138.232859911
AllCCS[M+H-H2O]+133.932859911
AllCCS[M+NH4]+142.332859911
AllCCS[M+Na]+143.432859911
AllCCS[M-H]-141.132859911
AllCCS[M+Na-2H]-141.932859911
AllCCS[M+HCOO]-142.932859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-Ethoxy-5-(1-propenyl)phenolCCOC1=C(O)C=C(\C=C\C)C=C12342.8Standard polar33892256
2-Ethoxy-5-(1-propenyl)phenolCCOC1=C(O)C=C(\C=C\C)C=C11483.0Standard non polar33892256
2-Ethoxy-5-(1-propenyl)phenolCCOC1=C(O)C=C(\C=C\C)C=C11507.3Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
2-Ethoxy-5-(1-propenyl)phenol,1TMS,isomer #1C/C=C/C1=CC=C(OCC)C(O[Si](C)(C)C)=C11615.8Semi standard non polar33892256
2-Ethoxy-5-(1-propenyl)phenol,1TBDMS,isomer #1C/C=C/C1=CC=C(OCC)C(O[Si](C)(C)C(C)(C)C)=C11865.5Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2-Ethoxy-5-(1-propenyl)phenol GC-MS (Non-derivatized) - 70eV, Positivesplash10-0udi-1900000000-f46d624b9e76c093930d2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Ethoxy-5-(1-propenyl)phenol GC-MS (1 TMS) - 70eV, Positivesplash10-00di-2490000000-9d845affdbd40e3275532017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Ethoxy-5-(1-propenyl)phenol GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Ethoxy-5-(1-propenyl)phenol GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Ethoxy-5-(1-propenyl)phenol 90V, Negative-QTOFsplash10-03fr-0900000000-d723f29e4d9058c3d4502021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Ethoxy-5-(1-propenyl)phenol 75V, Negative-QTOFsplash10-004i-0900000000-5f56694aff8200db90de2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Ethoxy-5-(1-propenyl)phenol 60V, Negative-QTOFsplash10-004i-0900000000-edb08a8b177dce48e5052021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Ethoxy-5-(1-propenyl)phenol 45V, Negative-QTOFsplash10-004i-0900000000-7847f649a631f196dbf62021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Ethoxy-5-(1-propenyl)phenol 15V, Negative-QTOFsplash10-004i-0900000000-583273c8100f9e55b4bd2021-09-20HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Ethoxy-5-(1-propenyl)phenol 10V, Positive-QTOFsplash10-004i-0900000000-0fc616a98457ed108fa42016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Ethoxy-5-(1-propenyl)phenol 20V, Positive-QTOFsplash10-004i-2900000000-ae1a7db37233cdb794b72016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Ethoxy-5-(1-propenyl)phenol 40V, Positive-QTOFsplash10-0006-9600000000-e1cd3cbc1c9f7f1b39ae2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Ethoxy-5-(1-propenyl)phenol 10V, Negative-QTOFsplash10-004i-0900000000-7eacd4cfadd4555bb48f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Ethoxy-5-(1-propenyl)phenol 20V, Negative-QTOFsplash10-002b-0900000000-b7909283b1cb3d0c67682016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Ethoxy-5-(1-propenyl)phenol 40V, Negative-QTOFsplash10-0002-4900000000-946df895b0623b31dda02016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Ethoxy-5-(1-propenyl)phenol 10V, Negative-QTOFsplash10-002b-0900000000-763c917ca9eeccf5d3d52021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Ethoxy-5-(1-propenyl)phenol 20V, Negative-QTOFsplash10-000t-0900000000-3ac7239093732bdd2afe2021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Ethoxy-5-(1-propenyl)phenol 40V, Negative-QTOFsplash10-00di-2900000000-6647ad10cb1e26c843642021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Ethoxy-5-(1-propenyl)phenol 10V, Positive-QTOFsplash10-0059-0900000000-3f95de10f092d528dcfe2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Ethoxy-5-(1-propenyl)phenol 20V, Positive-QTOFsplash10-003r-1900000000-1892d4a0ba05dfc44a732021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Ethoxy-5-(1-propenyl)phenol 40V, Positive-QTOFsplash10-00mo-9300000000-a5a973c6651d43df71972021-09-25Wishart 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
  • Membrane
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 IDFDB020616
KNApSAcK IDNot Available
Chemspider ID4510500
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5354280
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1006242
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.. .