Hmdb loader

Showing metabocard for Ethyl phenylacetate (HMDB0032618)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:50:49 UTC
Update Date2023-02-21 17:22:30 UTC
HMDB IDHMDB0032618
Secondary Accession Numbers
  • HMDB32618
Metabolite Identification
Common NameEthyl phenylacetate
DescriptionEthyl phenylacetate, also known as ethyl alpha -toluate or ethyl benzeneacetate, 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. Ethyl phenylacetate is a sweet, anise, and balsam tasting compound. Ethyl phenylacetate is found, on average, in the highest concentration within corns. Ethyl phenylacetate has also been detected, but not quantified, in several different foods, such as citrus, pulses, german camomiles, alcoholic beverages, and cereals and cereal products.
Structure
Data?1677000150
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0032618 (Ethyl phenylacetate)


  Mrv1652305271900112D          

 12 12  0  0  0  0            999 V2000
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    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
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    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  8  1  0  0  0  0
 11 10  2  0  0  0  0
 12  2  1  0  0  0  0
 12 10  1  0  0  0  0
M  END
Download

3D MOL for HMDB0032618 (Ethyl phenylacetate)

HMDB0032618
     RDKit          3D
Ethyl phenylacetate
 24 24  0  0  0  0  0  0  0  0999 V2000
    4.0218    0.1715    0.1201 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0917   -0.8578    0.7241 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9470   -1.0955   -0.0836 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0409   -0.1152   -0.3874 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2732    1.0424    0.0915 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1622   -0.2912   -1.2078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4048    0.0203   -0.4258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8549    1.3035   -0.2564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9885    1.5517    0.4591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7183    0.5056    1.0367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2802   -0.7945    0.8764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1419   -1.0132    0.1552 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5769    1.1512   -0.0513 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8691    0.2981    0.8137 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4378   -0.2990   -0.8092 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8015   -0.4985    1.7351 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6485   -1.8087    0.7910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1040    0.3213   -2.1434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2444   -1.3445   -1.5360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2648    2.1177   -0.7158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3089    2.5632    0.5750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6071    0.6800    1.5997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8522   -1.5906    1.3254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7761   -2.0177    0.0082 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  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
  6 18  1  0
  6 19  1  0
  8 20  1  0
  9 21  1  0
 10 22  1  0
 11 23  1  0
 12 24  1  0
M  END
Download

3D SDF for HMDB0032618 (Ethyl phenylacetate)


  Mrv1652305271900112D          

 12 12  0  0  0  0            999 V2000
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    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
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    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  8  1  0  0  0  0
 11 10  2  0  0  0  0
 12  2  1  0  0  0  0
 12 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032618

> <DATABASE_NAME>
hmdb

> <SMILES>
CCOC(=O)CC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H12O2/c1-2-12-10(11)8-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3

> <INCHI_KEY>
DULCUDSUACXJJC-UHFFFAOYSA-N

> <FORMULA>
C10H12O2

> <MOLECULAR_WEIGHT>
164.2011

> <EXACT_MASS>
164.083729628

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
17.946526552560123

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl 2-phenylacetate

> <ALOGPS_LOGP>
2.48

> <JCHEM_LOGP>
2.113696116

> <ALOGPS_LOGS>
-2.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.085599295965836

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
46.883300000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.68e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl phenylacetate

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0032618 (Ethyl phenylacetate)

HMDB0032618
     RDKit          3D
Ethyl phenylacetate
 24 24  0  0  0  0  0  0  0  0999 V2000
    4.0218    0.1715    0.1201 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0917   -0.8578    0.7241 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9470   -1.0955   -0.0836 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0409   -0.1152   -0.3874 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2732    1.0424    0.0915 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1622   -0.2912   -1.2078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4048    0.0203   -0.4258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8549    1.3035   -0.2564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9885    1.5517    0.4591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7183    0.5056    1.0367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2802   -0.7945    0.8764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1419   -1.0132    0.1552 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5769    1.1512   -0.0513 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8691    0.2981    0.8137 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4378   -0.2990   -0.8092 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8015   -0.4985    1.7351 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6485   -1.8087    0.7910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1040    0.3213   -2.1434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2444   -1.3445   -1.5360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2648    2.1177   -0.7158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3089    2.5632    0.5750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6071    0.6800    1.5997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8522   -1.5906    1.3254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7761   -2.0177    0.0082 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  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
  6 18  1  0
  6 19  1  0
  8 20  1  0
  9 21  1  0
 10 22  1  0
 11 23  1  0
 12 24  1  0
M  END
Download

PDB for HMDB0032618 (Ethyl phenylacetate)

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       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.003   2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.003   3.850   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.669   4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       6.668   2.310   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       5.335   4.620   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1   12                                                       
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    8   11   12                                                  
CONECT   11   10                                                            
CONECT   12    2   10                                                       
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END
Download

3D PDB for HMDB0032618 (Ethyl phenylacetate)

COMPND    HMDB0032618
HETATM    1  C1  UNL     1       4.022   0.172   0.120  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.092  -0.858   0.724  1.00  0.00           C  
HETATM    3  O1  UNL     1       1.947  -1.095  -0.084  1.00  0.00           O  
HETATM    4  C3  UNL     1       1.041  -0.115  -0.387  1.00  0.00           C  
HETATM    5  O2  UNL     1       1.273   1.042   0.092  1.00  0.00           O  
HETATM    6  C4  UNL     1      -0.162  -0.291  -1.208  1.00  0.00           C  
HETATM    7  C5  UNL     1      -1.405   0.020  -0.426  1.00  0.00           C  
HETATM    8  C6  UNL     1      -1.855   1.304  -0.256  1.00  0.00           C  
HETATM    9  C7  UNL     1      -2.988   1.552   0.459  1.00  0.00           C  
HETATM   10  C8  UNL     1      -3.718   0.506   1.037  1.00  0.00           C  
HETATM   11  C9  UNL     1      -3.280  -0.795   0.876  1.00  0.00           C  
HETATM   12  C10 UNL     1      -2.142  -1.013   0.155  1.00  0.00           C  
HETATM   13  H1  UNL     1       3.577   1.151  -0.051  1.00  0.00           H  
HETATM   14  H2  UNL     1       4.869   0.298   0.814  1.00  0.00           H  
HETATM   15  H3  UNL     1       4.438  -0.299  -0.809  1.00  0.00           H  
HETATM   16  H4  UNL     1       2.801  -0.498   1.735  1.00  0.00           H  
HETATM   17  H5  UNL     1       3.648  -1.809   0.791  1.00  0.00           H  
HETATM   18  H6  UNL     1      -0.104   0.321  -2.143  1.00  0.00           H  
HETATM   19  H7  UNL     1      -0.244  -1.345  -1.536  1.00  0.00           H  
HETATM   20  H8  UNL     1      -1.265   2.118  -0.716  1.00  0.00           H  
HETATM   21  H9  UNL     1      -3.309   2.563   0.575  1.00  0.00           H  
HETATM   22  H10 UNL     1      -4.607   0.680   1.600  1.00  0.00           H  
HETATM   23  H11 UNL     1      -3.852  -1.591   1.325  1.00  0.00           H  
HETATM   24  H12 UNL     1      -1.776  -2.018   0.008  1.00  0.00           H  
CONECT    1    2   13   14   15
CONECT    2    3   16   17
CONECT    3    4
CONECT    4    5    5    6
CONECT    6    7   18   19
CONECT    7    8    8   12
CONECT    8    9   20
CONECT    9   10   10   21
CONECT   10   11   22
CONECT   11   12   12   23
CONECT   12   24
END
Download

SMILES for HMDB0032618 (Ethyl phenylacetate)

CCOC(=O)CC1=CC=CC=C1
Download

INCHI for HMDB0032618 (Ethyl phenylacetate)

InChI=1S/C10H12O2/c1-2-12-10(11)8-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3
Download
View in JSmolView Stereo Labels
Synonyms
ValueSource
Ethyl phenylacetic acidGenerator
Acetic acid, phenyl-, ethyl esterHMDB
alpha -Toluic acid, ethyl esterHMDB
alpha-Toluic acid, ethyl esterHMDB
Benzeneacetic acid, ethyl esterHMDB
Ethyl 2-phenylacetateHMDB
Ethyl 2-phenylethanoateHMDB
Ethyl alpha -toluateHMDB
Ethyl alpha-toluateHMDB
Ethyl benzeneacetateHMDB
Ethyl phenacetateHMDB
Ethyl phenylethanoateHMDB
FEMA 2452HMDB
Phenyl-acetic acid ethyl esterHMDB
Phenyl-acetic acid, ethyl esterHMDB
Phenyl-acetic acid,ethyl esterHMDB
Phenylacetic acid ethyl esterHMDB
Phenylacetic acid, ethyl esterHMDB
Ethyl 2-phenylacetic acidGenerator
EPhA esterMeSH
Ethyl phenylacetateMeSH
Chemical FormulaC10H12O2
Average Molecular Weight164.2011
Monoisotopic Molecular Weight164.083729628
IUPAC Nameethyl 2-phenylacetate
Traditional Nameethyl phenylacetate
CAS Registry Number101-97-3
SMILES
CCOC(=O)CC1=CC=CC=C1
InChI Identifier
InChI=1S/C10H12O2/c1-2-12-10(11)8-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3
InChI KeyDULCUDSUACXJJC-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
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • 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
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point-29.4 °CNot Available
Boiling Point227.00 to 229.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility739.4 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP2.28Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.37 g/LALOGPS
logP2.48ALOGPS
logP2.11ChemAxon
logS-2.6ALOGPS
pKa (Strongest Basic)-7.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity46.88 m³·mol⁻¹ChemAxon
Polarizability17.95 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+136.70831661259
DarkChem[M-H]-134.39931661259
DeepCCS[M+H]+134.68630932474
DeepCCS[M-H]-130.85730932474
DeepCCS[M-2H]-168.44430932474
DeepCCS[M+Na]+143.98230932474
AllCCS[M+H]+134.832859911
AllCCS[M+H-H2O]+130.432859911
AllCCS[M+NH4]+138.932859911
AllCCS[M+Na]+140.132859911
AllCCS[M-H]-136.932859911
AllCCS[M+Na-2H]-138.032859911
AllCCS[M+HCOO]-139.332859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
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, 2022.6.71 minutes32390414
Predicted by Siyang on May 30, 202214.7066 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20222.51 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid2007.9 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid518.5 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid192.3 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid316.4 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid238.3 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid602.3 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid655.9 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)117.0 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1265.1 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid467.8 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1337.6 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid380.2 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid408.4 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate417.6 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA425.4 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water47.3 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Ethyl phenylacetateCCOC(=O)CC1=CC=CC=C11799.0Standard polar33892256
Ethyl phenylacetateCCOC(=O)CC1=CC=CC=C11208.4Standard non polar33892256
Ethyl phenylacetateCCOC(=O)CC1=CC=CC=C11291.0Semi standard non polar33892256
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 IDFDB010560
KNApSAcK IDC00050456
Chemspider ID13885245
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound7590
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1015111
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.. .