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Showing metabocard for Ethyl benzoate (HMDB0033967)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 18:44:29 UTC
Update Date2023-02-21 17:23:49 UTC
HMDB IDHMDB0033967
Secondary Accession Numbers
  • HMDB33967
Metabolite Identification
Common NameEthyl benzoate
DescriptionEthyl benzoate, also known as benzoic ether or fema 2422, belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid. Ethyl benzoate is the ester formed by the condensation of benzoic acid and ethanol. It is a component of some artificial fruit flavors. It is a colorless liquid that is almost insoluble in water, but miscible with most organic solvents. As with many volatile esters, ethyl benzoate has a pleasant odor. Ethyl benzoate is a sweet, anise, and balsam tasting compound. Ethyl benzoate has been detected, but not quantified, in several different foods, such as black elderberries, pomes, alcoholic beverages, allspices, and blackcurrants. It has also been found in various fruits, e.g. apple, banana, sweet cherryand is also present in milk, butter, wines, black tea, bourbon vanilla and fruit brandies. Ethyl benzoate is a potentially toxic compound. ;
Structure
Data?1677000229
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0033967 (Ethyl benzoate)

  Mrv1652305271900112D          

 11 11  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    1.2375    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
    1.4289    2.4750    0.0000 O   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
  8  6  2  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 11  2  1  0  0  0  0
 11  9  1  0  0  0  0
M  END
Download

3D MOL for HMDB0033967 (Ethyl benzoate)

HMDB0033967
     RDKit          3D
Ethyl benzoate
 21 21  0  0  0  0  0  0  0  0999 V2000
    3.4697   -0.7602   -0.3711 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8600    0.3414    0.4617 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5076    0.5588    0.1685 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5171   -0.3928    0.3006 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8122   -1.5296    0.7047 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8723   -0.0540   -0.0365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1930    1.2099   -0.4845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5206    1.5199   -0.8024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5171    0.6001   -0.6812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2015   -0.6644   -0.2339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8919   -0.9666    0.0785 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0781   -0.7611   -1.3922 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2292   -1.7205    0.1617 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5784   -0.6639   -0.3126 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0603    0.1106    1.5238 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4040    1.2840    0.1779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4138    1.9662   -0.5908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7433    2.5181   -1.1511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5620    0.8005   -0.9178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9729   -1.4419   -0.1197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6281   -1.9547    0.4309 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  2  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  2 16  1  0
  7 17  1  0
  8 18  1  0
  9 19  1  0
 10 20  1  0
 11 21  1  0
M  END
Download

3D SDF for HMDB0033967 (Ethyl benzoate)

  Mrv1652305271900112D          

 11 11  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    1.2375    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
    1.4289    2.4750    0.0000 O   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
  8  6  2  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 11  2  1  0  0  0  0
 11  9  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0033967

> <DATABASE_NAME>
hmdb

> <SMILES>
CCOC(=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H10O2/c1-2-11-9(10)8-6-4-3-5-7-8/h3-7H,2H2,1H3

> <INCHI_KEY>
MTZQAGJQAFMTAQ-UHFFFAOYSA-N

> <FORMULA>
C9H10O2

> <MOLECULAR_WEIGHT>
150.1745

> <EXACT_MASS>
150.068079564

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
16.217343691823746

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
ethyl benzoate

> <ALOGPS_LOGP>
2.39

> <JCHEM_LOGP>
2.3335307346666667

> <ALOGPS_LOGS>
-2.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.890122491013475

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
42.831900000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.26e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl benzoate

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0033967 (Ethyl benzoate)

HMDB0033967
     RDKit          3D
Ethyl benzoate
 21 21  0  0  0  0  0  0  0  0999 V2000
    3.4697   -0.7602   -0.3711 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8600    0.3414    0.4617 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5076    0.5588    0.1685 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5171   -0.3928    0.3006 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8122   -1.5296    0.7047 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8723   -0.0540   -0.0365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1930    1.2099   -0.4845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5206    1.5199   -0.8024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5171    0.6001   -0.6812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2015   -0.6644   -0.2339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8919   -0.9666    0.0785 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0781   -0.7611   -1.3922 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2292   -1.7205    0.1617 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5784   -0.6639   -0.3126 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0603    0.1106    1.5238 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4040    1.2840    0.1779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4138    1.9662   -0.5908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7433    2.5181   -1.1511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5620    0.8005   -0.9178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9729   -1.4419   -0.1197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6281   -1.9547    0.4309 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  2  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  2 16  1  0
  7 17  1  0
  8 18  1  0
  9 19  1  0
 10 20  1  0
 11 21  1  0
M  END
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PDB for HMDB0033967 (Ethyl benzoate)

HEADER    PROTEIN                                 27-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-MAY-19         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   2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       2.667   4.620   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       0.000   4.620   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1   11                                                       
CONECT    3    4    5                                                       
CONECT    4    3    6                                                       
CONECT    5    3    7                                                       
CONECT    6    4    8                                                       
CONECT    7    5    8                                                       
CONECT    8    6    7    9                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    2    9                                                       
MASTER        0    0    0    0    0    0    0    0   11    0   22    0
END
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3D PDB for HMDB0033967 (Ethyl benzoate)

COMPND    HMDB0033967
HETATM    1  C1  UNL     1       3.470  -0.760  -0.371  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.860   0.341   0.462  1.00  0.00           C  
HETATM    3  O1  UNL     1       1.508   0.559   0.169  1.00  0.00           O  
HETATM    4  C3  UNL     1       0.517  -0.393   0.301  1.00  0.00           C  
HETATM    5  O2  UNL     1       0.812  -1.530   0.705  1.00  0.00           O  
HETATM    6  C4  UNL     1      -0.872  -0.054  -0.037  1.00  0.00           C  
HETATM    7  C5  UNL     1      -1.193   1.210  -0.484  1.00  0.00           C  
HETATM    8  C6  UNL     1      -2.521   1.520  -0.802  1.00  0.00           C  
HETATM    9  C7  UNL     1      -3.517   0.600  -0.681  1.00  0.00           C  
HETATM   10  C8  UNL     1      -3.202  -0.664  -0.234  1.00  0.00           C  
HETATM   11  C9  UNL     1      -1.892  -0.967   0.079  1.00  0.00           C  
HETATM   12  H1  UNL     1       3.078  -0.761  -1.392  1.00  0.00           H  
HETATM   13  H2  UNL     1       3.229  -1.721   0.162  1.00  0.00           H  
HETATM   14  H3  UNL     1       4.578  -0.664  -0.313  1.00  0.00           H  
HETATM   15  H4  UNL     1       3.060   0.111   1.524  1.00  0.00           H  
HETATM   16  H5  UNL     1       3.404   1.284   0.178  1.00  0.00           H  
HETATM   17  H6  UNL     1      -0.414   1.966  -0.591  1.00  0.00           H  
HETATM   18  H7  UNL     1      -2.743   2.518  -1.151  1.00  0.00           H  
HETATM   19  H8  UNL     1      -4.562   0.800  -0.918  1.00  0.00           H  
HETATM   20  H9  UNL     1      -3.973  -1.442  -0.120  1.00  0.00           H  
HETATM   21  H10 UNL     1      -1.628  -1.955   0.431  1.00  0.00           H  
CONECT    1    2   12   13   14
CONECT    2    3   15   16
CONECT    3    4
CONECT    4    5    5    6
CONECT    6    7    7   11
CONECT    7    8   17
CONECT    8    9    9   18
CONECT    9   10   19
CONECT   10   11   11   20
CONECT   11   21
END
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SMILES for HMDB0033967 (Ethyl benzoate)

CCOC(=O)C1=CC=CC=C1
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INCHI for HMDB0033967 (Ethyl benzoate)

InChI=1S/C9H10O2/c1-2-11-9(10)8-6-4-3-5-7-8/h3-7H,2H2,1H3
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View in JSmolView Stereo Labels
Synonyms
Chemical FormulaC9H10O2
Average Molecular Weight150.1745
Monoisotopic Molecular Weight150.068079564
IUPAC Nameethyl benzoate
Traditional Nameethyl benzoate
CAS Registry Number93-89-0
SMILES
CCOC(=O)C1=CC=CC=C1
InChI Identifier
InChI=1S/C9H10O2/c1-2-11-9(10)8-6-4-3-5-7-8/h3-7H,2H2,1H3
InChI KeyMTZQAGJQAFMTAQ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzoic acids and derivatives
Direct ParentBenzoic acid esters
Alternative Parents
Substituents
  • Benzoate ester
  • Benzoyl
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Not AvailableNot Available
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point-34 °CNot Available
Boiling Point75.50 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility0.72 mg/mL at 25 °CNot Available
LogP2.64Not Available
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 IDFDB012197
KNApSAcK IDC00053157
Chemspider ID6897
KEGG Compound IDC01839
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkEthyl_benzoate
METLIN IDNot Available
PubChem Compound7165
PDB IDNot Available
ChEBI ID156074
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Download (PDF)
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .