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Showing metabocard for Benzyl ethyl ether (HMDB0031312)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:42:16 UTC
Update Date2023-02-21 17:20:20 UTC
HMDB IDHMDB0031312
Secondary Accession Numbers
  • HMDB31312
Metabolite Identification
Common NameBenzyl ethyl ether
DescriptionBenzyl ethyl 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 ethyl ether is a fruity, pineapple, and powerful tasting compound. Benzyl ethyl ether has been detected, but not quantified in, cocoa and cocoa products and cocoa beans (Theobroma cacao). This could make benzyl ethyl ether a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Benzyl ethyl ether.
Structure
Data?1677000020
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0031312 (Benzyl ethyl ether)

  Mrv0541 05061305522D          

 10 10  0  0  0  0            999 V2000
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  9  6  2  0  0  0  0
  9  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  2  1  0  0  0  0
 10  8  1  0  0  0  0
M  END
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3D MOL for HMDB0031312 (Benzyl ethyl ether)

HMDB0031312
     RDKit          3D
Benzyl ethyl ether
 22 22  0  0  0  0  0  0  0  0999 V2000
    3.1551    1.0383   -0.0412 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9060    0.4639    0.5883 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7160   -0.7970    0.0726 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6212   -1.4748    0.5302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6416   -0.7617    0.2064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6993   -0.8832    1.0857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8723   -0.2350    0.7941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9789    0.5157   -0.3516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9353    0.6434   -1.2320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7598   -0.0023   -0.9460 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7121    0.2657   -0.6216 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8659    1.4465    0.6911 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8762    1.8202   -0.7882 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9533    0.4809    1.6975 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0364    1.0906    0.3149 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6455   -1.6486    1.6322 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5641   -2.4513   -0.0154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5836   -1.4873    1.9884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6828   -0.3559    1.5129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8999    1.0098   -0.5565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0746    1.2419   -2.1103 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0762    0.0800   -1.6234 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  2 15  1  0
  4 16  1  0
  4 17  1  0
  6 18  1  0
  7 19  1  0
  8 20  1  0
  9 21  1  0
 10 22  1  0
M  END
Download

3D SDF for HMDB0031312 (Benzyl ethyl ether)

  Mrv0541 05061305522D          

 10 10  0  0  0  0            999 V2000
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  9  6  2  0  0  0  0
  9  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  2  1  0  0  0  0
 10  8  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031312

> <DATABASE_NAME>
hmdb

> <SMILES>
CCOCC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H12O/c1-2-10-8-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3

> <INCHI_KEY>
AXPZDYVDTMMLNB-UHFFFAOYSA-N

> <FORMULA>
C9H12O

> <MOLECULAR_WEIGHT>
136.191

> <EXACT_MASS>
136.088815006

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
16.08487856604567

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(ethoxymethyl)benzene

> <ALOGPS_LOGP>
2.38

> <JCHEM_LOGP>
2.205830507

> <ALOGPS_LOGS>
-2.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.152266832713134

> <JCHEM_POLAR_SURFACE_AREA>
9.23

> <JCHEM_REFRACTIVITY>
42.37370000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.21e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
benzyl ethyl ether

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0031312 (Benzyl ethyl ether)

HMDB0031312
     RDKit          3D
Benzyl ethyl ether
 22 22  0  0  0  0  0  0  0  0999 V2000
    3.1551    1.0383   -0.0412 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9060    0.4639    0.5883 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7160   -0.7970    0.0726 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6212   -1.4748    0.5302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6416   -0.7617    0.2064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6993   -0.8832    1.0857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8723   -0.2350    0.7941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9789    0.5157   -0.3516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9353    0.6434   -1.2320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7598   -0.0023   -0.9460 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7121    0.2657   -0.6216 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8659    1.4465    0.6911 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8762    1.8202   -0.7882 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9533    0.4809    1.6975 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0364    1.0906    0.3149 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6455   -1.6486    1.6322 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5641   -2.4513   -0.0154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5836   -1.4873    1.9884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6828   -0.3559    1.5129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8999    1.0098   -0.5565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0746    1.2419   -2.1103 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0762    0.0800   -1.6234 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  2 15  1  0
  4 16  1  0
  4 17  1  0
  6 18  1  0
  7 19  1  0
  8 20  1  0
  9 21  1  0
 10 22  1  0
M  END
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PDB for HMDB0031312 (Benzyl ethyl 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      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       0.000   4.620   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1   10                                                       
CONECT    3    4    5                                                       
CONECT    4    3    6                                                       
CONECT    5    3    7                                                       
CONECT    6    4    9                                                       
CONECT    7    5    9                                                       
CONECT    8    9   10                                                       
CONECT    9    6    7    8                                                  
CONECT   10    2    8                                                       
MASTER        0    0    0    0    0    0    0    0   10    0   20    0
END
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3D PDB for HMDB0031312 (Benzyl ethyl ether)

COMPND    HMDB0031312
HETATM    1  C1  UNL     1       3.155   1.038  -0.041  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.906   0.464   0.588  1.00  0.00           C  
HETATM    3  O1  UNL     1       1.716  -0.797   0.073  1.00  0.00           O  
HETATM    4  C3  UNL     1       0.621  -1.475   0.530  1.00  0.00           C  
HETATM    5  C4  UNL     1      -0.642  -0.762   0.206  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.699  -0.883   1.086  1.00  0.00           C  
HETATM    7  C6  UNL     1      -2.872  -0.235   0.794  1.00  0.00           C  
HETATM    8  C7  UNL     1      -2.979   0.516  -0.352  1.00  0.00           C  
HETATM    9  C8  UNL     1      -1.935   0.643  -1.232  1.00  0.00           C  
HETATM   10  C9  UNL     1      -0.760  -0.002  -0.946  1.00  0.00           C  
HETATM   11  H1  UNL     1       3.712   0.266  -0.622  1.00  0.00           H  
HETATM   12  H2  UNL     1       3.866   1.447   0.691  1.00  0.00           H  
HETATM   13  H3  UNL     1       2.876   1.820  -0.788  1.00  0.00           H  
HETATM   14  H4  UNL     1       1.953   0.481   1.698  1.00  0.00           H  
HETATM   15  H5  UNL     1       1.036   1.091   0.315  1.00  0.00           H  
HETATM   16  H6  UNL     1       0.645  -1.649   1.632  1.00  0.00           H  
HETATM   17  H7  UNL     1       0.564  -2.451  -0.015  1.00  0.00           H  
HETATM   18  H8  UNL     1      -1.584  -1.487   1.988  1.00  0.00           H  
HETATM   19  H9  UNL     1      -3.683  -0.356   1.513  1.00  0.00           H  
HETATM   20  H10 UNL     1      -3.900   1.010  -0.557  1.00  0.00           H  
HETATM   21  H11 UNL     1      -2.075   1.242  -2.110  1.00  0.00           H  
HETATM   22  H12 UNL     1       0.076   0.080  -1.623  1.00  0.00           H  
CONECT    1    2   11   12   13
CONECT    2    3   14   15
CONECT    3    4
CONECT    4    5   16   17
CONECT    5    6    6   10
CONECT    6    7   18
CONECT    7    8    8   19
CONECT    8    9   20
CONECT    9   10   10   21
CONECT   10   22
END
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SMILES for HMDB0031312 (Benzyl ethyl ether)

CCOCC1=CC=CC=C1
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INCHI for HMDB0031312 (Benzyl ethyl ether)

InChI=1S/C9H12O/c1-2-10-8-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
(Ethoxymethyl)-benzeneHMDB
(Ethoxymethyl)benzeneHMDB
(Ethoxymethyl)benzene, 9ciHMDB
Benzyl ethyl oxideHMDB
Ether, benzyl ethylHMDB
Ether, benzyl ethyl (8ci)HMDB
Ethoxymethyl-benzeneHMDB
Ethyl benzyl etherHMDB
FEMA 2144HMDB
Chemical FormulaC9H12O
Average Molecular Weight136.191
Monoisotopic Molecular Weight136.088815006
IUPAC Name(ethoxymethyl)benzene
Traditional Namebenzyl ethyl ether
CAS Registry Number539-30-0
SMILES
CCOCC1=CC=CC=C1
InChI Identifier
InChI=1S/C9H12O/c1-2-10-8-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3
InChI KeyAXPZDYVDTMMLNB-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 Point87.00 to 88.00 °C. @ 30.00 mm HgThe Good Scents Company Information System
Water Solubility1242 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP2.16Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB003369
KNApSAcK IDNot Available
Chemspider ID21105860
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound10873
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1011671
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Arumugam S, Popik VV: Dual reactivity of hydroxy- and methoxy- substituted o-quinone methides in aqueous solutions: hydration versus tautomerization. J Org Chem. 2010 Nov 5;75(21):7338-46. doi: 10.1021/jo101613t. [PubMed:20925363 ]
  2. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .