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Showing metabocard for (2-Methoxyethyl)benzene (HMDB0032621)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:50:50 UTC
Update Date2023-02-21 17:22:31 UTC
HMDB IDHMDB0032621
Secondary Accession Numbers
  • HMDB32621
Metabolite Identification
Common Name(2-Methoxyethyl)benzene
Description(2-Methoxyethyl)benzene 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 (2-Methoxyethyl)benzene is a chrysanthemum, floral, and green tasting compound. Based on a literature review a significant number of articles have been published on (2-Methoxyethyl)benzene.
Structure
Data?1677000151
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0032621 ((2-Methoxyethyl)benzene)

  Mrv0541 05061306362D          

 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
    0.7145   -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
    0.0000    2.4750    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    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  8  7  1  0  0  0  0
  9  5  2  0  0  0  0
  9  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  1  1  0  0  0  0
 10  8  1  0  0  0  0
M  END
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3D MOL for HMDB0032621 ((2-Methoxyethyl)benzene)

HMDB0032621
     RDKit          3D
(2-Methoxyethyl)benzene
 22 22  0  0  0  0  0  0  0  0999 V2000
    2.9151    0.3099   -0.5435 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0446   -0.7319   -0.7317 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4894   -1.2739    0.3860 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5922   -0.4104    1.2017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5920    0.0029    0.4266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6033    1.1800   -0.2691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7173    1.5451   -0.9953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8271    0.7332   -1.0287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8526   -0.4576   -0.3415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7379   -0.8142    0.3798 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2762    0.6662   -1.5396 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4186    1.1395   -0.0230 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8439    0.0006    0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2360   -1.7730    1.0579 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8480   -2.1380    0.0346 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2255   -1.0227    2.0533 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1001    0.4831    1.6228 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2283    1.8442   -0.2682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7439    2.4868   -1.5602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7084    1.0481   -1.6185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7371   -1.0775   -0.3839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6982   -1.7404    0.9417 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
  3 14  1  0
  3 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 HMDB0032621 ((2-Methoxyethyl)benzene)

  Mrv0541 05061306362D          

 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
    0.7145   -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
    0.0000    2.4750    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    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  8  7  1  0  0  0  0
  9  5  2  0  0  0  0
  9  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  1  1  0  0  0  0
 10  8  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032621

> <DATABASE_NAME>
hmdb

> <SMILES>
COCCC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H12O/c1-10-8-7-9-5-3-2-4-6-9/h2-6H,7-8H2,1H3

> <INCHI_KEY>
CQLYXIUHVFRXLT-UHFFFAOYSA-N

> <FORMULA>
C9H12O

> <MOLECULAR_WEIGHT>
136.191

> <EXACT_MASS>
136.088815006

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
15.985485617128791

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-methoxyethyl)benzene

> <ALOGPS_LOGP>
2.17

> <JCHEM_LOGP>
2.1376837573333334

> <ALOGPS_LOGS>
-2.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.103091353593358

> <JCHEM_POLAR_SURFACE_AREA>
9.23

> <JCHEM_REFRACTIVITY>
42.380100000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.46e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
benzene, (2-methoxyethyl)-

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0032621 ((2-Methoxyethyl)benzene)

HMDB0032621
     RDKit          3D
(2-Methoxyethyl)benzene
 22 22  0  0  0  0  0  0  0  0999 V2000
    2.9151    0.3099   -0.5435 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0446   -0.7319   -0.7317 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4894   -1.2739    0.3860 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5922   -0.4104    1.2017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5920    0.0029    0.4266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6033    1.1800   -0.2691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7173    1.5451   -0.9953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8271    0.7332   -1.0287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8526   -0.4576   -0.3415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7379   -0.8142    0.3798 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2762    0.6662   -1.5396 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4186    1.1395   -0.0230 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8439    0.0006    0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2360   -1.7730    1.0579 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8480   -2.1380    0.0346 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2255   -1.0227    2.0533 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1001    0.4831    1.6228 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2283    1.8442   -0.2682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7439    2.4868   -1.5602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7084    1.0481   -1.6185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7371   -1.0775   -0.3839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6982   -1.7404    0.9417 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
  3 14  1  0
  3 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 HMDB0032621 ((2-Methoxyethyl)benzene)

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       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   4.620   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   6.160   0.000  0.00  0.00           O+0
CONECT    1   10                                                            
CONECT    2    3    4                                                       
CONECT    3    2    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3    9                                                       
CONECT    6    4    9                                                       
CONECT    7    8    9                                                       
CONECT    8    7   10                                                       
CONECT    9    5    6    7                                                  
CONECT   10    1    8                                                       
MASTER        0    0    0    0    0    0    0    0   10    0   20    0
END
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3D PDB for HMDB0032621 ((2-Methoxyethyl)benzene)

COMPND    HMDB0032621
HETATM    1  C1  UNL     1       2.915   0.310  -0.543  1.00  0.00           C  
HETATM    2  O1  UNL     1       2.045  -0.732  -0.732  1.00  0.00           O  
HETATM    3  C2  UNL     1       1.489  -1.274   0.386  1.00  0.00           C  
HETATM    4  C3  UNL     1       0.592  -0.410   1.202  1.00  0.00           C  
HETATM    5  C4  UNL     1      -0.592   0.003   0.427  1.00  0.00           C  
HETATM    6  C5  UNL     1      -0.603   1.180  -0.269  1.00  0.00           C  
HETATM    7  C6  UNL     1      -1.717   1.545  -0.995  1.00  0.00           C  
HETATM    8  C7  UNL     1      -2.827   0.733  -1.029  1.00  0.00           C  
HETATM    9  C8  UNL     1      -2.853  -0.458  -0.341  1.00  0.00           C  
HETATM   10  C9  UNL     1      -1.738  -0.814   0.380  1.00  0.00           C  
HETATM   11  H1  UNL     1       3.276   0.666  -1.540  1.00  0.00           H  
HETATM   12  H2  UNL     1       2.419   1.140  -0.023  1.00  0.00           H  
HETATM   13  H3  UNL     1       3.844   0.001   0.001  1.00  0.00           H  
HETATM   14  H4  UNL     1       2.236  -1.773   1.058  1.00  0.00           H  
HETATM   15  H5  UNL     1       0.848  -2.138   0.035  1.00  0.00           H  
HETATM   16  H6  UNL     1       0.225  -1.023   2.053  1.00  0.00           H  
HETATM   17  H7  UNL     1       1.100   0.483   1.623  1.00  0.00           H  
HETATM   18  H8  UNL     1       0.228   1.844  -0.268  1.00  0.00           H  
HETATM   19  H9  UNL     1      -1.744   2.487  -1.560  1.00  0.00           H  
HETATM   20  H10 UNL     1      -3.708   1.048  -1.619  1.00  0.00           H  
HETATM   21  H11 UNL     1      -3.737  -1.078  -0.384  1.00  0.00           H  
HETATM   22  H12 UNL     1      -1.698  -1.740   0.942  1.00  0.00           H  
CONECT    1    2   11   12   13
CONECT    2    3
CONECT    3    4   14   15
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 HMDB0032621 ((2-Methoxyethyl)benzene)

COCCC1=CC=CC=C1
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INCHI for HMDB0032621 ((2-Methoxyethyl)benzene)

InChI=1S/C9H12O/c1-10-8-7-9-5-3-2-4-6-9/h2-6H,7-8H2,1H3
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View in JSmolView Stereo Labels
Synonyms
Chemical FormulaC9H12O
Average Molecular Weight136.191
Monoisotopic Molecular Weight136.088815006
IUPAC Name(2-methoxyethyl)benzene
Traditional Namebenzene, (2-methoxyethyl)-
CAS Registry Number3558-60-9
SMILES
COCCC1=CC=CC=C1
InChI Identifier
InChI=1S/C9H12O/c1-10-8-7-9-5-3-2-4-6-9/h2-6H,7-8H2,1H3
InChI KeyCQLYXIUHVFRXLT-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.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassNot Available
Direct ParentBenzene and substituted derivatives
Alternative Parents
Substituents
  • Monocyclic benzene moiety
  • 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 locationSource
ProcessNot Available
Role
Industrial application
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point185.00 to 187.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility0 slightlyThe Good Scents Company Information System
LogP2.127 (est)The Good Scents Company Information System
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 IDFDB010564
KNApSAcK IDNot Available
Chemspider ID18022
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound19089
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1026251
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .