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Showing metabocard for Benzyl butyl ether (HMDB0031311)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:42:15 UTC
Update Date2023-02-21 17:20:20 UTC
HMDB IDHMDB0031311
Secondary Accession Numbers
  • HMDB31311
Metabolite Identification
Common NameBenzyl butyl ether
DescriptionBenzyl butyl ether belongs to the class of organic compounds known as benzylethers. These are aromatic ethers with the general formula ROCR' (R = alkyl, aryl; R'=benzene). Benzyl butyl ether is a floral and rose tasting compound. Benzyl butyl ether has been detected, but not quantified in, several different foods, such as common mushrooms (Agaricus bisporus), mushrooms, nuts, and oyster mushrooms (Pleurotus ostreatus). This could make benzyl butyl ether a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Benzyl butyl ether.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0031311 (Benzyl butyl ether)

  Mrv0541 05061305522D          

 12 12  0  0  0  0            999 V2000
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    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
    7.1447    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  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
  9  3  1  0  0  0  0
 11  7  2  0  0  0  0
 11  8  1  0  0  0  0
 11 10  1  0  0  0  0
 12  9  1  0  0  0  0
 12 10  1  0  0  0  0
M  END
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3D MOL for HMDB0031311 (Benzyl butyl ether)

HMDB0031311
     RDKit          3D
Benzyl butyl ether
 28 28  0  0  0  0  0  0  0  0999 V2000
   -4.9862    0.5159    0.1522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7811   -0.2400   -0.3675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5072    0.4118    0.1635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3371   -0.3771   -0.3826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1182    0.1104    0.0235 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8896   -0.6509   -0.5078 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2425   -0.2077   -0.1300 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5161    0.8638    0.6772 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8298    1.1874    0.9646 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8904    0.4600    0.4607 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6258   -0.6123   -0.3468 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3119   -0.9286   -0.6288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3989    0.0243    1.0399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7895    0.5006   -0.6259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7127    1.5810    0.3082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8729   -1.2758    0.0093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8320   -0.2484   -1.4582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5657    0.3240    1.2677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4704    1.4818   -0.0803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3665   -0.4214   -1.4866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4575   -1.4195    0.0252 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8017   -0.5783   -1.6290 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7951   -1.7297   -0.2767 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6837    1.4317    1.0705 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0541    2.0457    1.6115 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9297    0.7151    0.6875 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4662   -1.1666   -0.7296 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1593   -1.7970   -1.2806 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
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  2 17  1  0
  3 18  1  0
  3 19  1  0
  4 20  1  0
  4 21  1  0
  6 22  1  0
  6 23  1  0
  8 24  1  0
  9 25  1  0
 10 26  1  0
 11 27  1  0
 12 28  1  0
M  END
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3D SDF for HMDB0031311 (Benzyl butyl ether)

  Mrv0541 05061305522D          

 12 12  0  0  0  0            999 V2000
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    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
    7.1447    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  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
  9  3  1  0  0  0  0
 11  7  2  0  0  0  0
 11  8  1  0  0  0  0
 11 10  1  0  0  0  0
 12  9  1  0  0  0  0
 12 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031311

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCOCC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C11H16O/c1-2-3-9-12-10-11-7-5-4-6-8-11/h4-8H,2-3,9-10H2,1H3

> <INCHI_KEY>
MAYUYFCAPVDYBQ-UHFFFAOYSA-N

> <FORMULA>
C11H16O

> <MOLECULAR_WEIGHT>
164.2441

> <EXACT_MASS>
164.120115134

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
20.260788830265387

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(butoxymethyl)benzene

> <ALOGPS_LOGP>
3.32

> <JCHEM_LOGP>
3.1729215669999995

> <ALOGPS_LOGS>
-3.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.154191619033629

> <JCHEM_POLAR_SURFACE_AREA>
9.23

> <JCHEM_REFRACTIVITY>
51.49870000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.16e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
benzene, (butoxymethyl)-

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0031311 (Benzyl butyl ether)

HMDB0031311
     RDKit          3D
Benzyl butyl ether
 28 28  0  0  0  0  0  0  0  0999 V2000
   -4.9862    0.5159    0.1522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7811   -0.2400   -0.3675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5072    0.4118    0.1635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3371   -0.3771   -0.3826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1182    0.1104    0.0235 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8896   -0.6509   -0.5078 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2425   -0.2077   -0.1300 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5161    0.8638    0.6772 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8298    1.1874    0.9646 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8904    0.4600    0.4607 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6258   -0.6123   -0.3468 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3119   -0.9286   -0.6288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3989    0.0243    1.0399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7895    0.5006   -0.6259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7127    1.5810    0.3082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8729   -1.2758    0.0093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8320   -0.2484   -1.4582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5657    0.3240    1.2677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4704    1.4818   -0.0803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3665   -0.4214   -1.4866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4575   -1.4195    0.0252 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8017   -0.5783   -1.6290 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7951   -1.7297   -0.2767 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6837    1.4317    1.0705 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0541    2.0457    1.6115 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9297    0.7151    0.6875 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4662   -1.1666   -0.7296 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1593   -1.7970   -1.2806 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
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  2 17  1  0
  3 18  1  0
  3 19  1  0
  4 20  1  0
  4 21  1  0
  6 22  1  0
  6 23  1  0
  8 24  1  0
  9 25  1  0
 10 26  1  0
 11 27  1  0
 12 28  1  0
M  END
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PDB for HMDB0031311 (Benzyl butyl ether)

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       5.335   6.160   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.668   6.930   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      16.004   4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      16.004   6.160   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      14.671   3.850   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      14.671   6.930   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      13.337   4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.336   6.930   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      12.003   6.930   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      13.337   6.160   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      10.669   6.160   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    9                                                       
CONECT    4    5    6                                                       
CONECT    5    4    7                                                       
CONECT    6    4    8                                                       
CONECT    7    5   11                                                       
CONECT    8    6   11                                                       
CONECT    9    3   12                                                       
CONECT   10   11   12                                                       
CONECT   11    7    8   10                                                  
CONECT   12    9   10                                                       
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END
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3D PDB for HMDB0031311 (Benzyl butyl ether)

COMPND    HMDB0031311
HETATM    1  C1  UNL     1      -4.986   0.516   0.152  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.781  -0.240  -0.368  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.507   0.412   0.164  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.337  -0.377  -0.383  1.00  0.00           C  
HETATM    5  O1  UNL     1      -0.118   0.110   0.023  1.00  0.00           O  
HETATM    6  C5  UNL     1       0.890  -0.651  -0.508  1.00  0.00           C  
HETATM    7  C6  UNL     1       2.242  -0.208  -0.130  1.00  0.00           C  
HETATM    8  C7  UNL     1       2.516   0.864   0.677  1.00  0.00           C  
HETATM    9  C8  UNL     1       3.830   1.187   0.965  1.00  0.00           C  
HETATM   10  C9  UNL     1       4.890   0.460   0.461  1.00  0.00           C  
HETATM   11  C10 UNL     1       4.626  -0.612  -0.347  1.00  0.00           C  
HETATM   12  C11 UNL     1       3.312  -0.929  -0.629  1.00  0.00           C  
HETATM   13  H1  UNL     1      -5.399   0.024   1.040  1.00  0.00           H  
HETATM   14  H2  UNL     1      -5.789   0.501  -0.626  1.00  0.00           H  
HETATM   15  H3  UNL     1      -4.713   1.581   0.308  1.00  0.00           H  
HETATM   16  H4  UNL     1      -3.873  -1.276   0.009  1.00  0.00           H  
HETATM   17  H5  UNL     1      -3.832  -0.248  -1.458  1.00  0.00           H  
HETATM   18  H6  UNL     1      -2.566   0.324   1.268  1.00  0.00           H  
HETATM   19  H7  UNL     1      -2.470   1.482  -0.080  1.00  0.00           H  
HETATM   20  H8  UNL     1      -1.366  -0.421  -1.487  1.00  0.00           H  
HETATM   21  H9  UNL     1      -1.457  -1.420   0.025  1.00  0.00           H  
HETATM   22  H10 UNL     1       0.802  -0.578  -1.629  1.00  0.00           H  
HETATM   23  H11 UNL     1       0.795  -1.730  -0.277  1.00  0.00           H  
HETATM   24  H12 UNL     1       1.684   1.432   1.070  1.00  0.00           H  
HETATM   25  H13 UNL     1       4.054   2.046   1.612  1.00  0.00           H  
HETATM   26  H14 UNL     1       5.930   0.715   0.687  1.00  0.00           H  
HETATM   27  H15 UNL     1       5.466  -1.167  -0.730  1.00  0.00           H  
HETATM   28  H16 UNL     1       3.159  -1.797  -1.281  1.00  0.00           H  
CONECT    1    2   13   14   15
CONECT    2    3   16   17
CONECT    3    4   18   19
CONECT    4    5   20   21
CONECT    5    6
CONECT    6    7   22   23
CONECT    7    8    8   12
CONECT    8    9   24
CONECT    9   10   10   25
CONECT   10   11   26
CONECT   11   12   12   27
CONECT   12   28
END
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SMILES for HMDB0031311 (Benzyl butyl ether)

CCCCOCC1=CC=CC=C1
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INCHI for HMDB0031311 (Benzyl butyl ether)

InChI=1S/C11H16O/c1-2-3-9-12-10-11-7-5-4-6-8-11/h4-8H,2-3,9-10H2,1H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
(Butoxymethyl)-benzeneHMDB
(Butoxymethyl)benzeneHMDB
(Butoxymethyl)benzene, 9ciHMDB
1-BenzyloxybutaneHMDB
a-ButoxytolueneHMDB
Benzyl N-butyl etherHMDB
Butoxy tolueneHMDB
Butyl benzyl etherHMDB
Ether, benzyl butylHMDB
Ether, benzyl N-butylHMDB
FEMA 2139HMDB
N-Butyl benzyl etherHMDB
Chemical FormulaC11H16O
Average Molecular Weight164.2441
Monoisotopic Molecular Weight164.120115134
IUPAC Name(butoxymethyl)benzene
Traditional Namebenzene, (butoxymethyl)-
CAS Registry Number588-67-0
SMILES
CCCCOCC1=CC=CC=C1
InChI Identifier
InChI=1S/C11H16O/c1-2-3-9-12-10-11-7-5-4-6-8-11/h4-8H,2-3,9-10H2,1H3
InChI KeyMAYUYFCAPVDYBQ-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
  • 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 locationRoute of exposureSource
ProcessNot Available
Role
Industrial application
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point220.00 to 224.00 °C. @ 744.00 mm HgThe Good Scents Company Information System
Water Solubility110.1 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP3.372 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
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 IDFDB003368
KNApSAcK IDNot Available
Chemspider ID55081
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound61134
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1033051
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Wu HH, Tian L, Chen G, Xu N, Wang YN, Sun S, Pei YH: Six compounds from marine fungus Y26-02. J Asian Nat Prod Res. 2009 Aug;11(8):748-51. doi: 10.1080/10286020903025783. [PubMed:20183318 ]
  2. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .