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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 22:22:51 UTC

Update Date

2023-02-21 17:25:36 UTC

HMDB ID

HMDB0037135

Secondary Accession Numbers

HMDB37135

Metabolite Identification

Common Name

1-Benzyloxy-1-(2-methoxyethoxy)ethane

Description

1-Benzyloxy-1-(2-methoxyethoxy)ethane 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. 1-Benzyloxy-1-(2-methoxyethoxy)ethane is a mild, sweet, and fruity tasting compound. Based on a literature review very few articles have been published on 1-Benzyloxy-1-(2-methoxyethoxy)ethane.

Structure

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

HMDB0037135
     RDKit          3D
1-Benzyloxy-1-(2-methoxyethoxy)ethane
 33 33  0  0  0  0  0  0  0  0999 V2000
    4.2297    1.1684    1.6632 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6857    0.6717    0.4673 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7191    0.5141   -0.4912 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6101   -0.4336   -0.0904 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7182   -0.4751   -1.1777 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6454   -1.3223   -0.9259 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5734   -2.4460   -1.9562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5123   -0.5485   -0.9743 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1947   -0.6186    0.2386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4324    0.1921    0.2256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8555    0.9231   -0.8491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0274    1.6456   -0.7548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7873    1.6505    0.3997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3766    0.9217    1.4883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2019    0.2074    1.3704 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7586    2.1694    1.5761 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1105    1.2685    2.3431 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5521    0.4352    2.1609 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2938    1.4574   -0.8844 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2209    0.0311   -1.3794 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0730   -0.1004    0.8160 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9931   -1.4542    0.1178 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7124   -1.7939    0.0842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3714   -2.3723   -2.5524 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4216   -2.3876   -2.6675 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5909   -3.4398   -1.4731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4130   -1.6580    0.5449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5212   -0.1741    1.0055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2624    0.9173   -1.7456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3795    2.2370   -1.6094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7035    2.2449    0.4035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9765    0.9309    2.3872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8927   -0.3620    2.2389 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
  6  7  1  0
  6  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
  3 19  1  0
  3 20  1  0
  4 21  1  0
  4 22  1  0
  6 23  1  0
  7 24  1  0
  7 25  1  0
  7 26  1  0
  9 27  1  0
  9 28  1  0
 11 29  1  0
 12 30  1  0
 13 31  1  0
 14 32  1  0
 15 33  1  0
M  END


  Mrv0541 05061309352D          

 15 15  0  0  0  0            999 V2000
    3.5724    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    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
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 O   0  0  0  0  0  0  0  0  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
  7  5  2  0  0  0  0
  9  8  1  0  0  0  0
 11  1  1  0  0  0  0
 12  6  2  0  0  0  0
 12  7  1  0  0  0  0
 12 10  1  0  0  0  0
 13  2  1  0  0  0  0
 13  8  1  0  0  0  0
 14  9  1  0  0  0  0
 14 11  1  0  0  0  0
 15 10  1  0  0  0  0
 15 11  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0037135

> <DATABASE_NAME>
hmdb

> <SMILES>
COCCOC(C)OCC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H18O3/c1-11(14-9-8-13-2)15-10-12-6-4-3-5-7-12/h3-7,11H,8-10H2,1-2H3

> <INCHI_KEY>
CNGTXGHYZBQUQS-UHFFFAOYSA-N

> <FORMULA>
C12H18O3

> <MOLECULAR_WEIGHT>
210.2695

> <EXACT_MASS>
210.125594442

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
23.998830298759522

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{[1-(2-methoxyethoxy)ethoxy]methyl}benzene

> <ALOGPS_LOGP>
1.59

> <JCHEM_LOGP>
2.094705361666666

> <ALOGPS_LOGS>
-3.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.774446135722268

> <JCHEM_POLAR_SURFACE_AREA>
27.69

> <JCHEM_REFRACTIVITY>
59.36390000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.88e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{[1-(2-methoxyethoxy)ethoxy]methyl}benzene

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0037135
     RDKit          3D
1-Benzyloxy-1-(2-methoxyethoxy)ethane
 33 33  0  0  0  0  0  0  0  0999 V2000
    4.2297    1.1684    1.6632 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6857    0.6717    0.4673 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7191    0.5141   -0.4912 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6101   -0.4336   -0.0904 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7182   -0.4751   -1.1777 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6454   -1.3223   -0.9259 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5734   -2.4460   -1.9562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5123   -0.5485   -0.9743 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1947   -0.6186    0.2386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4324    0.1921    0.2256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8555    0.9231   -0.8491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0274    1.6456   -0.7548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7873    1.6505    0.3997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3766    0.9217    1.4883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2019    0.2074    1.3704 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7586    2.1694    1.5761 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1105    1.2685    2.3431 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5521    0.4352    2.1609 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2938    1.4574   -0.8844 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2209    0.0311   -1.3794 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0730   -0.1004    0.8160 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9931   -1.4542    0.1178 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7124   -1.7939    0.0842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3714   -2.3723   -2.5524 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4216   -2.3876   -2.6675 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5909   -3.4398   -1.4731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4130   -1.6580    0.5449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5212   -0.1741    1.0055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2624    0.9173   -1.7456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3795    2.2370   -1.6094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7035    2.2449    0.4035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9765    0.9309    2.3872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8927   -0.3620    2.2389 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
  6  7  1  0
  6  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
  3 19  1  0
  3 20  1  0
  4 21  1  0
  4 22  1  0
  6 23  1  0
  7 24  1  0
  7 25  1  0
  7 26  1  0
  9 27  1  0
  9 28  1  0
 11 29  1  0
 12 30  1  0
 13 31  1  0
 14 32  1  0
 15 33  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   0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.337   3.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   3.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334   5.390   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.669   3.080   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667   3.080   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      12.003   2.310   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       8.002   3.080   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       5.335   3.080   0.000  0.00  0.00           O+0
CONECT    1   11                                                            
CONECT    2   13                                                            
CONECT    3    4    5                                                       
CONECT    4    3    6                                                       
CONECT    5    3    7                                                       
CONECT    6    4   12                                                       
CONECT    7    5   12                                                       
CONECT    8    9   13                                                       
CONECT    9    8   14                                                       
CONECT   10   12   15                                                       
CONECT   11    1   14   15                                                  
CONECT   12    6    7   10                                                  
CONECT   13    2    8                                                       
CONECT   14    9   11                                                       
CONECT   15   10   11                                                       
MASTER        0    0    0    0    0    0    0    0   15    0   30    0
END

COMPND    HMDB0037135
HETATM    1  C1  UNL     1       4.230   1.168   1.663  1.00  0.00           C  
HETATM    2  O1  UNL     1       4.686   0.672   0.467  1.00  0.00           O  
HETATM    3  C2  UNL     1       3.719   0.514  -0.491  1.00  0.00           C  
HETATM    4  C3  UNL     1       2.610  -0.434  -0.090  1.00  0.00           C  
HETATM    5  O2  UNL     1       1.718  -0.475  -1.178  1.00  0.00           O  
HETATM    6  C4  UNL     1       0.645  -1.322  -0.926  1.00  0.00           C  
HETATM    7  C5  UNL     1       0.573  -2.446  -1.956  1.00  0.00           C  
HETATM    8  O3  UNL     1      -0.512  -0.549  -0.974  1.00  0.00           O  
HETATM    9  C6  UNL     1      -1.195  -0.619   0.239  1.00  0.00           C  
HETATM   10  C7  UNL     1      -2.432   0.192   0.226  1.00  0.00           C  
HETATM   11  C8  UNL     1      -2.855   0.923  -0.849  1.00  0.00           C  
HETATM   12  C9  UNL     1      -4.027   1.646  -0.755  1.00  0.00           C  
HETATM   13  C10 UNL     1      -4.787   1.650   0.400  1.00  0.00           C  
HETATM   14  C11 UNL     1      -4.377   0.922   1.488  1.00  0.00           C  
HETATM   15  C12 UNL     1      -3.202   0.207   1.370  1.00  0.00           C  
HETATM   16  H1  UNL     1       3.759   2.169   1.576  1.00  0.00           H  
HETATM   17  H2  UNL     1       5.111   1.269   2.343  1.00  0.00           H  
HETATM   18  H3  UNL     1       3.552   0.435   2.161  1.00  0.00           H  
HETATM   19  H4  UNL     1       3.294   1.457  -0.884  1.00  0.00           H  
HETATM   20  H5  UNL     1       4.221   0.031  -1.379  1.00  0.00           H  
HETATM   21  H6  UNL     1       2.073  -0.100   0.816  1.00  0.00           H  
HETATM   22  H7  UNL     1       2.993  -1.454   0.118  1.00  0.00           H  
HETATM   23  H8  UNL     1       0.712  -1.794   0.084  1.00  0.00           H  
HETATM   24  H9  UNL     1      -0.371  -2.372  -2.552  1.00  0.00           H  
HETATM   25  H10 UNL     1       1.422  -2.388  -2.668  1.00  0.00           H  
HETATM   26  H11 UNL     1       0.591  -3.440  -1.473  1.00  0.00           H  
HETATM   27  H12 UNL     1      -1.413  -1.658   0.545  1.00  0.00           H  
HETATM   28  H13 UNL     1      -0.521  -0.174   1.006  1.00  0.00           H  
HETATM   29  H14 UNL     1      -2.262   0.917  -1.746  1.00  0.00           H  
HETATM   30  H15 UNL     1      -4.380   2.237  -1.609  1.00  0.00           H  
HETATM   31  H16 UNL     1      -5.703   2.245   0.403  1.00  0.00           H  
HETATM   32  H17 UNL     1      -4.977   0.931   2.387  1.00  0.00           H  
HETATM   33  H18 UNL     1      -2.893  -0.362   2.239  1.00  0.00           H  
CONECT    1    2   16   17   18
CONECT    2    3
CONECT    3    4   19   20
CONECT    4    5   21   22
CONECT    5    6
CONECT    6    7    8   23
CONECT    7   24   25   26
CONECT    8    9
CONECT    9   10   27   28
CONECT   10   11   11   15
CONECT   11   12   29
CONECT   12   13   13   30
CONECT   13   14   31
CONECT   14   15   15   32
CONECT   15   33
END

HMDB0037135
     RDKit          3D
1-Benzyloxy-1-(2-methoxyethoxy)ethane
 33 33  0  0  0  0  0  0  0  0999 V2000
    4.2297    1.1684    1.6632 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6857    0.6717    0.4673 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7191    0.5141   -0.4912 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6101   -0.4336   -0.0904 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7182   -0.4751   -1.1777 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6454   -1.3223   -0.9259 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5734   -2.4460   -1.9562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5123   -0.5485   -0.9743 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1947   -0.6186    0.2386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4324    0.1921    0.2256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8555    0.9231   -0.8491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0274    1.6456   -0.7548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7873    1.6505    0.3997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3766    0.9217    1.4883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2019    0.2074    1.3704 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7586    2.1694    1.5761 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1105    1.2685    2.3431 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5521    0.4352    2.1609 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2938    1.4574   -0.8844 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2209    0.0311   -1.3794 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0730   -0.1004    0.8160 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9931   -1.4542    0.1178 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7124   -1.7939    0.0842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3714   -2.3723   -2.5524 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4216   -2.3876   -2.6675 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5909   -3.4398   -1.4731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4130   -1.6580    0.5449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5212   -0.1741    1.0055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2624    0.9173   -1.7456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3795    2.2370   -1.6094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7035    2.2449    0.4035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9765    0.9309    2.3872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8927   -0.3620    2.2389 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
  6  7  1  0
  6  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
  3 19  1  0
  3 20  1  0
  4 21  1  0
  4 22  1  0
  6 23  1  0
  7 24  1  0
  7 25  1  0
  7 26  1  0
  9 27  1  0
  9 28  1  0
 11 29  1  0
 12 30  1  0
 13 31  1  0
 14 32  1  0
 15 33  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
5-iodo-Indirubin-3 -monoxime	HMDB
5-iodo-Indirubin-3'-monoxime	HMDB
Acetaldehyde benzyl b-methoxyethyl acetal	HMDB
Benzyl methoxyethyl acetal	HMDB
FEMA 2148	HMDB

Chemical Formula

C₁₂H₁₈O₃

Average Molecular Weight

210.2695

Monoisotopic Molecular Weight

210.125594442

IUPAC Name

{[1-(2-methoxyethoxy)ethoxy]methyl}benzene

Traditional Name

{[1-(2-methoxyethoxy)ethoxy]methyl}benzene

CAS Registry Number

7492-39-9

SMILES

COCCOC(C)OCC1=CC=CC=C1

InChI Identifier

InChI=1S/C12H18O3/c1-11(14-9-8-13-2)15-10-12-6-4-3-5-7-12/h3-7,11H,8-10H2,1-2H3

InChI Key

CNGTXGHYZBQUQS-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
Ether
Dialkyl ether
Acetal
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: HMDB0037135)
Cytoplasm (HMDB: HMDB0037135)

Source

Exogenous

Exogenous (HMDB: HMDB0037135)

Food

Food (HMDB: HMDB0037135)

Process

Not Available

Role

Industrial application

Food and nutrition

Food additive

Flavoring agent

Flavoring Agent (HMDB: HMDB0037135)

Biological role

Nutrient (HMDB: HMDB0037135)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.19 g/L	ALOGPS
logP	1.59	ALOGPS
logP	2.09	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Basic)	-3.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	27.69 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	59.36 m³·mol⁻¹	ChemAxon
Polarizability	24 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]+	148.53	31661259
DarkChem	[M-H]-	146.711	31661259
DeepCCS	[M+H]+	147.379	30932474
DeepCCS	[M-H]-	143.551	30932474
DeepCCS	[M-2H]-	181.125	30932474
DeepCCS	[M+Na]+	156.763	30932474
AllCCS	[M+H]+	148.0	32859911
AllCCS	[M+H-H2O]+	144.1	32859911
AllCCS	[M+NH4]+	151.6	32859911
AllCCS	[M+Na]+	152.6	32859911
AllCCS	[M-H]-	152.6	32859911
AllCCS	[M+Na-2H]-	153.4	32859911
AllCCS	[M+HCOO]-	154.4	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.	6.06 minutes	32390414
Predicted by Siyang on May 30, 2022	14.8966 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.64 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	23.7 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2335.1 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	456.6 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	185.1 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	244.9 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	101.9 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	546.7 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	641.9 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	76.7 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1378.7 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	465.4 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	1311.2 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	373.1 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	396.4 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	363.6 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	413.8 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	8.4 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1-Benzyloxy-1-(2-methoxyethoxy)ethane	COCCOC(C)OCC1=CC=CC=C1	2147.3	Standard polar	33892256
1-Benzyloxy-1-(2-methoxyethoxy)ethane	COCCOC(C)OCC1=CC=CC=C1	1463.1	Standard non polar	33892256
1-Benzyloxy-1-(2-methoxyethoxy)ethane	COCCOC(C)OCC1=CC=CC=C1	1482.9	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 - 1-Benzyloxy-1-(2-methoxyethoxy)ethane GC-MS (Non-derivatized) - 70eV, Positive	splash10-000g-9500000000-668bd56c3e48e7edd8d6	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Benzyloxy-1-(2-methoxyethoxy)ethane 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 - 1-Benzyloxy-1-(2-methoxyethoxy)ethane 10V, Positive-QTOF	splash10-01ox-9550000000-696d58ef21e1148e1a37	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Benzyloxy-1-(2-methoxyethoxy)ethane 20V, Positive-QTOF	splash10-0006-9300000000-5389f35a10ad898b85e6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Benzyloxy-1-(2-methoxyethoxy)ethane 40V, Positive-QTOF	splash10-0006-9000000000-f6b628ddd3227dd835aa	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Benzyloxy-1-(2-methoxyethoxy)ethane 10V, Negative-QTOF	splash10-0a4i-4960000000-bc3c404d634d8929822a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Benzyloxy-1-(2-methoxyethoxy)ethane 20V, Negative-QTOF	splash10-0aor-9820000000-9f3f2230ae6587dbde94	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Benzyloxy-1-(2-methoxyethoxy)ethane 40V, Negative-QTOF	splash10-004i-9200000000-c669e3bba271612d296d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Benzyloxy-1-(2-methoxyethoxy)ethane 10V, Positive-QTOF	splash10-0006-9000000000-7d5dd87f46ef40f39217	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Benzyloxy-1-(2-methoxyethoxy)ethane 20V, Positive-QTOF	splash10-0006-9000000000-832316961802f9bcd1f3	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Benzyloxy-1-(2-methoxyethoxy)ethane 40V, Positive-QTOF	splash10-0006-9000000000-089373761153dce3ca74	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Benzyloxy-1-(2-methoxyethoxy)ethane 10V, Negative-QTOF	splash10-0a4l-9110000000-da9e58a14feacf01c346	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Benzyloxy-1-(2-methoxyethoxy)ethane 20V, Negative-QTOF	splash10-0a4l-9000000000-8caf8dacba21f8b3f9ea	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Benzyloxy-1-(2-methoxyethoxy)ethane 40V, Negative-QTOF	splash10-002f-9000000000-c78584e1735d58867864	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

FDB016130

KNApSAcK ID

Not Available

Chemspider ID

11248742

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

22235151

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

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 1-Benzyloxy-1-(2-methoxyethoxy)ethane (HMDB0037135)

MOL for HMDB0037135 (1-Benzyloxy-1-(2-methoxyethoxy)ethane)

3D MOL for HMDB0037135 (1-Benzyloxy-1-(2-methoxyethoxy)ethane)

3D SDF for HMDB0037135 (1-Benzyloxy-1-(2-methoxyethoxy)ethane)

3D-SDF for HMDB0037135 (1-Benzyloxy-1-(2-methoxyethoxy)ethane)

PDB for HMDB0037135 (1-Benzyloxy-1-(2-methoxyethoxy)ethane)

3D PDB for HMDB0037135 (1-Benzyloxy-1-(2-methoxyethoxy)ethane)

SMILES for HMDB0037135 (1-Benzyloxy-1-(2-methoxyethoxy)ethane)

INCHI for HMDB0037135 (1-Benzyloxy-1-(2-methoxyethoxy)ethane)

Structure for HMDB0037135 (1-Benzyloxy-1-(2-methoxyethoxy)ethane)

3D Structure for HMDB0037135 (1-Benzyloxy-1-(2-methoxyethoxy)ethane)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

IR Spectra