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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 22:00:02 UTC

Update Date

2023-02-21 17:25:29 UTC

HMDB ID

HMDB0036824

Secondary Accession Numbers

HMDB36824

Metabolite Identification

Common Name

Acetal R

Description

Acetal R belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene. Acetal R is a green, herbal, and hyacinth tasting compound. Based on a literature review very few articles have been published on Acetal R.

Structure

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

HMDB0036824
     RDKit          3D
Acetal R
 35 35  0  0  0  0  0  0  0  0999 V2000
    5.2347    0.0790    0.4664 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0811   -0.6656    1.0961 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9409   -0.8460    0.0854 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5227    0.4375   -0.3147 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4833    0.3527   -1.2376 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9691    1.0183   -2.5085 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4064    1.0475   -0.7032 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7074    0.2615   -0.4897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7907    1.1237    0.0847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0463    0.3725    0.3559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0066    0.2812   -0.6309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1996   -0.3930   -0.4711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4224   -0.9999    0.7476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4832   -0.9314    1.7638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2981   -0.2431    1.5591 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0398    1.1730    0.6075 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3002   -0.1791   -0.6165 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1530   -0.1976    1.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4430   -1.6546    1.4424 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6985   -0.0580    1.9391 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2947   -1.3916   -0.8082 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0936   -1.3500    0.5631 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2708   -0.7136   -1.4034 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1627    1.1774   -3.2451 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7579    0.4135   -2.9700 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3818    2.0003   -2.2418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323   -0.2892   -1.3939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4338   -0.4917    0.2809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4275    1.4863    1.0797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0612    1.9697   -0.5805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7948    0.7780   -1.5911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9469   -0.4523   -1.2680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3568   -1.5286    0.8743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6761   -1.4134    2.7114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5502   -0.1735    2.3315 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  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  2 20  1  0
  3 21  1  0
  3 22  1  0
  5 23  1  0
  6 24  1  0
  6 25  1  0
  6 26  1  0
  8 27  1  0
  8 28  1  0
  9 29  1  0
  9 30  1  0
 11 31  1  0
 12 32  1  0
 13 33  1  0
 14 34  1  0
 15 35  1  0
M  END


  Mrv0541 05061309222D          

 15 15  0  0  0  0            999 V2000
    3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
 10  3  1  0  0  0  0
 11  9  1  0  0  0  0
 12  2  1  0  0  0  0
 13  7  2  0  0  0  0
 13  8  1  0  0  0  0
 13  9  1  0  0  0  0
 14 10  1  0  0  0  0
 14 12  1  0  0  0  0
 15 11  1  0  0  0  0
 15 12  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0036824

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCOC(C)OCCC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H20O2/c1-3-10-14-12(2)15-11-9-13-7-5-4-6-8-13/h4-8,12H,3,9-11H2,1-2H3

> <INCHI_KEY>
FMYCPRQGKSONCP-UHFFFAOYSA-N

> <FORMULA>
C13H20O2

> <MOLECULAR_WEIGHT>
208.2967

> <EXACT_MASS>
208.146329884

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
24.821100719518917

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[2-(1-propoxyethoxy)ethyl]benzene

> <ALOGPS_LOGP>
3.03

> <JCHEM_LOGP>
3.309672424666666

> <ALOGPS_LOGS>
-3.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.015014676366186

> <JCHEM_POLAR_SURFACE_AREA>
18.46

> <JCHEM_REFRACTIVITY>
62.34800000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.23e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[2-(1-propoxyethoxy)ethyl]benzene

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0036824
     RDKit          3D
Acetal R
 35 35  0  0  0  0  0  0  0  0999 V2000
    5.2347    0.0790    0.4664 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0811   -0.6656    1.0961 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9409   -0.8460    0.0854 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5227    0.4375   -0.3147 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4833    0.3527   -1.2376 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9691    1.0183   -2.5085 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4064    1.0475   -0.7032 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7074    0.2615   -0.4897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7907    1.1237    0.0847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0463    0.3725    0.3559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0066    0.2812   -0.6309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1996   -0.3930   -0.4711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4224   -0.9999    0.7476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4832   -0.9314    1.7638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2981   -0.2431    1.5591 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0398    1.1730    0.6075 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3002   -0.1791   -0.6165 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1530   -0.1976    1.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4430   -1.6546    1.4424 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6985   -0.0580    1.9391 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2947   -1.3916   -0.8082 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0936   -1.3500    0.5631 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2708   -0.7136   -1.4034 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1627    1.1774   -3.2451 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7579    0.4135   -2.9700 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3818    2.0003   -2.2418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323   -0.2892   -1.3939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4338   -0.4917    0.2809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4275    1.4863    1.0797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0612    1.9697   -0.5805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7948    0.7780   -1.5911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9469   -0.4523   -1.2680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3568   -1.5286    0.8743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6761   -1.4134    2.7114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5502   -0.1735    2.3315 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  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  2 20  1  0
  3 21  1  0
  3 22  1  0
  5 23  1  0
  6 24  1  0
  6 25  1  0
  6 26  1  0
  8 27  1  0
  8 28  1  0
  9 29  1  0
  9 30  1  0
 11 31  1  0
 12 32  1  0
 13 33  1  0
 14 34  1  0
 15 35  1  0
M  END

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       6.668   8.470   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.003   6.930   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.002   9.240   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      20.005   6.930   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      20.005   8.470   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      18.672   6.160   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      18.672   9.240   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      17.338   6.930   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      16.004   9.240   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.336   8.470   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      14.671   8.470   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.003   8.470   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      17.338   8.470   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      10.669   9.240   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      13.337   9.240   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2   12                                                            
CONECT    3    1   10                                                       
CONECT    4    5    6                                                       
CONECT    5    4    7                                                       
CONECT    6    4    8                                                       
CONECT    7    5   13                                                       
CONECT    8    6   13                                                       
CONECT    9   11   13                                                       
CONECT   10    3   14                                                       
CONECT   11    9   15                                                       
CONECT   12    2   14   15                                                  
CONECT   13    7    8    9                                                  
CONECT   14   10   12                                                       
CONECT   15   11   12                                                       
MASTER        0    0    0    0    0    0    0    0   15    0   30    0
END

COMPND    HMDB0036824
HETATM    1  C1  UNL     1       5.235   0.079   0.466  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.081  -0.666   1.096  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.941  -0.846   0.085  1.00  0.00           C  
HETATM    4  O1  UNL     1       2.523   0.437  -0.315  1.00  0.00           O  
HETATM    5  C4  UNL     1       1.483   0.353  -1.238  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.969   1.018  -2.508  1.00  0.00           C  
HETATM    7  O2  UNL     1       0.406   1.048  -0.703  1.00  0.00           O  
HETATM    8  C6  UNL     1      -0.707   0.261  -0.490  1.00  0.00           C  
HETATM    9  C7  UNL     1      -1.791   1.124   0.085  1.00  0.00           C  
HETATM   10  C8  UNL     1      -3.046   0.373   0.356  1.00  0.00           C  
HETATM   11  C9  UNL     1      -4.007   0.281  -0.631  1.00  0.00           C  
HETATM   12  C10 UNL     1      -5.200  -0.393  -0.471  1.00  0.00           C  
HETATM   13  C11 UNL     1      -5.422  -1.000   0.748  1.00  0.00           C  
HETATM   14  C12 UNL     1      -4.483  -0.931   1.764  1.00  0.00           C  
HETATM   15  C13 UNL     1      -3.298  -0.243   1.559  1.00  0.00           C  
HETATM   16  H1  UNL     1       5.040   1.173   0.608  1.00  0.00           H  
HETATM   17  H2  UNL     1       5.300  -0.179  -0.616  1.00  0.00           H  
HETATM   18  H3  UNL     1       6.153  -0.198   1.016  1.00  0.00           H  
HETATM   19  H4  UNL     1       4.443  -1.655   1.442  1.00  0.00           H  
HETATM   20  H5  UNL     1       3.698  -0.058   1.939  1.00  0.00           H  
HETATM   21  H6  UNL     1       3.295  -1.392  -0.808  1.00  0.00           H  
HETATM   22  H7  UNL     1       2.094  -1.350   0.563  1.00  0.00           H  
HETATM   23  H8  UNL     1       1.271  -0.714  -1.403  1.00  0.00           H  
HETATM   24  H9  UNL     1       1.163   1.177  -3.245  1.00  0.00           H  
HETATM   25  H10 UNL     1       2.758   0.413  -2.970  1.00  0.00           H  
HETATM   26  H11 UNL     1       2.382   2.000  -2.242  1.00  0.00           H  
HETATM   27  H12 UNL     1      -1.032  -0.289  -1.394  1.00  0.00           H  
HETATM   28  H13 UNL     1      -0.434  -0.492   0.281  1.00  0.00           H  
HETATM   29  H14 UNL     1      -1.428   1.486   1.080  1.00  0.00           H  
HETATM   30  H15 UNL     1      -2.061   1.970  -0.580  1.00  0.00           H  
HETATM   31  H16 UNL     1      -3.795   0.778  -1.591  1.00  0.00           H  
HETATM   32  H17 UNL     1      -5.947  -0.452  -1.268  1.00  0.00           H  
HETATM   33  H18 UNL     1      -6.357  -1.529   0.874  1.00  0.00           H  
HETATM   34  H19 UNL     1      -4.676  -1.413   2.711  1.00  0.00           H  
HETATM   35  H20 UNL     1      -2.550  -0.174   2.332  1.00  0.00           H  
CONECT    1    2   16   17   18
CONECT    2    3   19   20
CONECT    3    4   21   22
CONECT    4    5
CONECT    5    6    7   23
CONECT    6   24   25   26
CONECT    7    8
CONECT    8    9   27   28
CONECT    9   10   29   30
CONECT   10   11   11   15
CONECT   11   12   31
CONECT   12   13   13   32
CONECT   13   14   33
CONECT   14   15   15   34
CONECT   15   35
END

HMDB0036824
     RDKit          3D
Acetal R
 35 35  0  0  0  0  0  0  0  0999 V2000
    5.2347    0.0790    0.4664 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0811   -0.6656    1.0961 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9409   -0.8460    0.0854 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5227    0.4375   -0.3147 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4833    0.3527   -1.2376 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9691    1.0183   -2.5085 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4064    1.0475   -0.7032 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7074    0.2615   -0.4897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7907    1.1237    0.0847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0463    0.3725    0.3559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0066    0.2812   -0.6309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1996   -0.3930   -0.4711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4224   -0.9999    0.7476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4832   -0.9314    1.7638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2981   -0.2431    1.5591 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0398    1.1730    0.6075 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3002   -0.1791   -0.6165 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1530   -0.1976    1.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4430   -1.6546    1.4424 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6985   -0.0580    1.9391 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2947   -1.3916   -0.8082 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0936   -1.3500    0.5631 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2708   -0.7136   -1.4034 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1627    1.1774   -3.2451 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7579    0.4135   -2.9700 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3818    2.0003   -2.2418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323   -0.2892   -1.3939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4338   -0.4917    0.2809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4275    1.4863    1.0797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0612    1.9697   -0.5805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7948    0.7780   -1.5911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9469   -0.4523   -1.2680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3568   -1.5286    0.8743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6761   -1.4134    2.7114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5502   -0.1735    2.3315 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  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  2 20  1  0
  3 21  1  0
  3 22  1  0
  5 23  1  0
  6 24  1  0
  6 25  1  0
  6 26  1  0
  8 27  1  0
  8 28  1  0
  9 29  1  0
  9 30  1  0
 11 31  1  0
 12 32  1  0
 13 33  1  0
 14 34  1  0
 15 35  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(2-(1-Propoxyethoxy)ethyl)-benzene	HMDB
(2-(1-Propoxyethoxy)ethyl)benzene	HMDB
1-Phenethoxy-1-propoxyethane	HMDB
Acetaldehyde phenethyl propyl acetal	HMDB
Acetaldehyde phenylethyl propyl acetal	HMDB
Acetaldehyde propyl phenylethyl acetal	HMDB
Acetaldehyde, phenethyl propyl acetal	HMDB
FEMA 2004	HMDB
Hydroxyacetaldehyde	HMDB
Pepital	HMDB
Propyl phenethyl acetal	HMDB
[2-(1-Propoxyethoxy)ethyl]-benzene	HMDB
[2-(1-Propoxyethoxy)ethyl]benzene, 9ci	HMDB

Chemical Formula

C₁₃H₂₀O₂

Average Molecular Weight

208.2967

Monoisotopic Molecular Weight

208.146329884

IUPAC Name

[2-(1-propoxyethoxy)ethyl]benzene

Traditional Name

[2-(1-propoxyethoxy)ethyl]benzene

CAS Registry Number

7493-57-4

SMILES

CCCOC(C)OCCC1=CC=CC=C1

InChI Identifier

InChI=1S/C13H20O2/c1-3-10-14-12(2)15-11-9-13-7-5-4-6-8-13/h4-8,12H,3,9-11H2,1-2H3

InChI Key

FMYCPRQGKSONCP-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Not Available

Direct Parent

Benzene and substituted derivatives

Alternative Parents

Substituents

Monocyclic benzene moiety
Acetal
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Cellular substructure

Membrane (HMDB: HMDB0036824)
Cell membrane (HMDB: HMDB0036824)

Source

Exogenous

Exogenous (HMDB: HMDB0036824)

Food

Food (HMDB: HMDB0036824)

Process

Not Available

Role

Industrial application

Food and nutrition

Food additive

Flavoring agent

Flavoring Agent (HMDB: HMDB0036824)

Biological role

Nutrient (HMDB: HMDB0036824)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	79.00 to 81.00 °C. @ 0.75 mm Hg	The Good Scents Company Information System
Water Solubility	201 mg/L @ 20 °C (exp)	The Good Scents Company Information System
LogP	3.464	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.032 g/L	ALOGPS
logP	3.03	ALOGPS
logP	3.31	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Basic)	-4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	18.46 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	62.35 m³·mol⁻¹	ChemAxon
Polarizability	24.82 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]+	148.479	31661259
DarkChem	[M-H]-	146.812	31661259
DeepCCS	[M+H]+	150.21	30932474
DeepCCS	[M-H]-	146.382	30932474
DeepCCS	[M-2H]-	183.994	30932474
DeepCCS	[M+Na]+	159.657	30932474
AllCCS	[M+H]+	149.2	32859911
AllCCS	[M+H-H2O]+	145.3	32859911
AllCCS	[M+NH4]+	152.8	32859911
AllCCS	[M+Na]+	153.9	32859911
AllCCS	[M-H]-	154.1	32859911
AllCCS	[M+Na-2H]-	154.9	32859911
AllCCS	[M+HCOO]-	155.9	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	8.09 minutes	32390414
Predicted by Siyang on May 30, 2022	17.7784 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.52 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	25.4 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2465.1 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	591.5 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	225.0 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	346.7 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	284.8 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	772.1 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	786.7 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	95.2 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1645.1 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	574.1 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1499.4 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	484.1 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	458.2 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	406.7 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	488.0 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	7.9 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Acetal R	CCCOC(C)OCCC1=CC=CC=C1	1899.4	Standard polar	33892256
Acetal R	CCCOC(C)OCCC1=CC=CC=C1	1460.2	Standard non polar	33892256
Acetal R	CCCOC(C)OCCC1=CC=CC=C1	1453.8	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 - Acetal R GC-MS (Non-derivatized) - 70eV, Positive	splash10-0007-9400000000-12a21730c443450355e7	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Acetal R 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 - Acetal R 10V, Positive-QTOF	splash10-0a4i-9780000000-90e2427badfd0d4a6a1b	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acetal R 20V, Positive-QTOF	splash10-0a4l-9700000000-12ce9db4eb9c40859adb	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acetal R 40V, Positive-QTOF	splash10-052f-9300000000-4f40199374fd25554633	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acetal R 10V, Negative-QTOF	splash10-0a4i-7980000000-f185ba913478ebe0e217	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acetal R 20V, Negative-QTOF	splash10-0pvl-8910000000-5afb8fa1a858ca15b4a3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acetal R 40V, Negative-QTOF	splash10-052f-9200000000-27dcc234c2c2c58632e5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acetal R 10V, Negative-QTOF	splash10-0a4i-9360000000-a3f81843cf32281c01c0	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acetal R 20V, Negative-QTOF	splash10-052f-9300000000-49ec0b90736c4fbd49c9	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acetal R 40V, Negative-QTOF	splash10-0a4l-9000000000-483ce2ecaff8bd629b37	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acetal R 10V, Positive-QTOF	splash10-0a4i-5900000000-92bedc59952a51ac0ab2	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acetal R 20V, Positive-QTOF	splash10-052f-9400000000-91201dd0442b1f6eeee0	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acetal R 40V, Positive-QTOF	splash10-0a6u-9600000000-55fc551e0b6b04852604	2021-09-25	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

Membrane

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

FDB015772

KNApSAcK ID

Not Available

Chemspider ID

55332

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

61403

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1018151

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 Acetal R (HMDB0036824)

MOL for HMDB0036824 (Acetal R)

3D MOL for HMDB0036824 (Acetal R)

3D SDF for HMDB0036824 (Acetal R)

3D-SDF for HMDB0036824 (Acetal R)

PDB for HMDB0036824 (Acetal R)

3D PDB for HMDB0036824 (Acetal R)

SMILES for HMDB0036824 (Acetal R)

INCHI for HMDB0036824 (Acetal R)

Structure for HMDB0036824 (Acetal R)

3D Structure for HMDB0036824 (Acetal R)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

IR Spectra