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Showing metabocard for 1-Phenylethyl acetate (HMDB0032620)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:50:49 UTC
Update Date2023-02-21 17:22:31 UTC
HMDB IDHMDB0032620
Secondary Accession Numbers
  • HMDB32620
Metabolite Identification
Common Name1-Phenylethyl acetate
Description1-Phenylethyl acetate belongs to the class of organic compounds known as benzyloxycarbonyls. These are organic compounds containing a carbonyl group substituted with a benzyloxyl group. 1-Phenylethyl acetate is a gardenia, green, and leafy tasting compound. 1-Phenylethyl acetate is found, on average, in the highest concentration within cloves (Syzygium aromaticum). 1-Phenylethyl acetate has also been detected, but not quantified in, pears (Pyrus communis). This could make 1-phenylethyl acetate a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on 1-Phenylethyl acetate.
Structure
Data?1677000151
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0032620 (1-Phenylethyl acetate)


  Mrv0541 02241219362D          

 12 12  0  0  0  0            999 V2000
    2.8579    2.4750    0.0000 O   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
    1.4289    2.4750    0.0000 O   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
    1.4289    0.8250    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
    0.7145   -0.4125    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
    0.0000    0.8250    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
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
  4 11  1  0  0  0  0
  2 12  1  0  0  0  0
M  END
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3D MOL for HMDB0032620 (1-Phenylethyl acetate)

HMDB0032620
     RDKit          3D
1-Phenylethyl acetate
 24 24  0  0  0  0  0  0  0  0999 V2000
    3.7169    1.1785    0.0262 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5236    0.5436   -0.6199 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3601    0.5599   -1.8649 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5413   -0.0937    0.1311 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4255   -0.6842   -0.5087 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5001   -2.1814   -0.2285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8562   -0.1522   -0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8228    0.1711   -0.9306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0470    0.6724   -0.5614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3165    0.8577    0.7827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3432    0.5312    1.7038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1174    0.0294    1.3350 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5449    2.2781   -0.0219 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6396    0.9820   -0.5546 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8638    0.7927    1.0379 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4594   -0.5670   -1.5999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2127   -2.6629   -0.9381 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5356   -2.4852   -0.5121 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2525   -2.4347    0.8053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6449    0.0374   -2.0099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7848    0.9166   -1.3151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2830    1.2508    1.0297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5788    0.6860    2.7576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3560   -0.2258    2.0585 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5  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
  5 16  1  0
  6 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
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3D SDF for HMDB0032620 (1-Phenylethyl acetate)


  Mrv0541 02241219362D          

 12 12  0  0  0  0            999 V2000
    2.8579    2.4750    0.0000 O   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
    1.4289    2.4750    0.0000 O   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
    1.4289    0.8250    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
    0.7145   -0.4125    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
    0.0000    0.8250    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
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
  4 11  1  0  0  0  0
  2 12  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032620

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(OC(C)=O)C1=CC=CC=C1

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

> <INCHI_KEY>
QUMXDOLUJCHOAY-UHFFFAOYSA-N

> <FORMULA>
C10H12O2

> <MOLECULAR_WEIGHT>
164.2011

> <EXACT_MASS>
164.083729628

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
17.89534036519124

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-phenylethyl acetate

> <ALOGPS_LOGP>
2.70

> <JCHEM_LOGP>
2.0635964836666667

> <ALOGPS_LOGS>
-2.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.013955527603001

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
46.444199999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.69e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methylphenylcarbinyl acetate

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0032620 (1-Phenylethyl acetate)

HMDB0032620
     RDKit          3D
1-Phenylethyl acetate
 24 24  0  0  0  0  0  0  0  0999 V2000
    3.7169    1.1785    0.0262 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5236    0.5436   -0.6199 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3601    0.5599   -1.8649 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5413   -0.0937    0.1311 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4255   -0.6842   -0.5087 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5001   -2.1814   -0.2285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8562   -0.1522   -0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8228    0.1711   -0.9306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0470    0.6724   -0.5614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3165    0.8577    0.7827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3432    0.5312    1.7038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1174    0.0294    1.3350 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5449    2.2781   -0.0219 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6396    0.9820   -0.5546 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8638    0.7927    1.0379 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4594   -0.5670   -1.5999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2127   -2.6629   -0.9381 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5356   -2.4852   -0.5121 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2525   -2.4347    0.8053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6449    0.0374   -2.0099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7848    0.9166   -1.3151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2830    1.2508    1.0297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5788    0.6860    2.7576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3560   -0.2258    2.0585 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5  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
  5 16  1  0
  6 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
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PDB for HMDB0032620 (1-Phenylethyl acetate)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0       5.335   4.620   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       2.667   4.620   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334   2.310   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       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   12                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   11                                                  
CONECT    5    4    6   10                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9    5                                                       
CONECT   11    4                                                            
CONECT   12    2                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END
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3D PDB for HMDB0032620 (1-Phenylethyl acetate)

COMPND    HMDB0032620
HETATM    1  C1  UNL     1       3.717   1.178   0.026  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.524   0.544  -0.620  1.00  0.00           C  
HETATM    3  O1  UNL     1       2.360   0.560  -1.865  1.00  0.00           O  
HETATM    4  O2  UNL     1       1.541  -0.094   0.131  1.00  0.00           O  
HETATM    5  C3  UNL     1       0.426  -0.684  -0.509  1.00  0.00           C  
HETATM    6  C4  UNL     1       0.500  -2.181  -0.228  1.00  0.00           C  
HETATM    7  C5  UNL     1      -0.856  -0.152  -0.002  1.00  0.00           C  
HETATM    8  C6  UNL     1      -1.823   0.171  -0.931  1.00  0.00           C  
HETATM    9  C7  UNL     1      -3.047   0.672  -0.561  1.00  0.00           C  
HETATM   10  C8  UNL     1      -3.316   0.858   0.783  1.00  0.00           C  
HETATM   11  C9  UNL     1      -2.343   0.531   1.704  1.00  0.00           C  
HETATM   12  C10 UNL     1      -1.117   0.029   1.335  1.00  0.00           C  
HETATM   13  H1  UNL     1       3.545   2.278  -0.022  1.00  0.00           H  
HETATM   14  H2  UNL     1       4.640   0.982  -0.555  1.00  0.00           H  
HETATM   15  H3  UNL     1       3.864   0.793   1.038  1.00  0.00           H  
HETATM   16  H4  UNL     1       0.459  -0.567  -1.600  1.00  0.00           H  
HETATM   17  H5  UNL     1      -0.213  -2.663  -0.938  1.00  0.00           H  
HETATM   18  H6  UNL     1       1.536  -2.485  -0.512  1.00  0.00           H  
HETATM   19  H7  UNL     1       0.252  -2.435   0.805  1.00  0.00           H  
HETATM   20  H8  UNL     1      -1.645   0.037  -2.010  1.00  0.00           H  
HETATM   21  H9  UNL     1      -3.785   0.917  -1.315  1.00  0.00           H  
HETATM   22  H10 UNL     1      -4.283   1.251   1.030  1.00  0.00           H  
HETATM   23  H11 UNL     1      -2.579   0.686   2.758  1.00  0.00           H  
HETATM   24  H12 UNL     1      -0.356  -0.226   2.058  1.00  0.00           H  
CONECT    1    2   13   14   15
CONECT    2    3    3    4
CONECT    4    5
CONECT    5    6    7   16
CONECT    6   17   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
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SMILES for HMDB0032620 (1-Phenylethyl acetate)

CC(OC(C)=O)C1=CC=CC=C1
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INCHI for HMDB0032620 (1-Phenylethyl acetate)

InChI=1S/C10H12O2/c1-8(12-9(2)11)10-6-4-3-5-7-10/h3-8H,1-2H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
1-Phenylethyl acetic acidGenerator
alpha-Methylbenzyl acetateMeSH
(+/-)-alpha-methylbenzyl acetateHMDB
alpha-Methylbenzenemethanol acetateHMDB
alpha-Methylbenzyl alcohol acetateHMDB
alpha-Phenylethyl acetateHMDB
Benzenemethanol, alpha-methyl-, 1-acetateHMDB
Benzenemethanol, alpha-methyl-, acetateHMDB
Benzyl alcohol, alpha-methyl-, acetateHMDB
FEMA 2684HMDB
Gardeniol IIHMDB
GardenolHMDB
Methyl phenyl carbinyl acetateHMDB
Methylphenylcarbinol acetateHMDB
Methylphenylcarbinyl acetateHMDB, MeSH
Phenylmethylcarbinyl acetateHMDB
Sec-phenethyl acetateHMDB
Sec-phenylethyl acetateHMDB
Styrallyl acetateHMDB
Styralyl acetateHMDB
Styrylallyl acetateHMDB
Ethyl phenyl carbinyl acetateMeSH
alpha-Methyl benzyl alcohol acetateMeSH
Chemical FormulaC10H12O2
Average Molecular Weight164.2011
Monoisotopic Molecular Weight164.083729628
IUPAC Name1-phenylethyl acetate
Traditional Namemethylphenylcarbinyl acetate
CAS Registry Number93-92-5
SMILES
CC(OC(C)=O)C1=CC=CC=C1
InChI Identifier
InChI=1S/C10H12O2/c1-8(12-9(2)11)10-6-4-3-5-7-10/h3-8H,1-2H3
InChI KeyQUMXDOLUJCHOAY-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as benzyloxycarbonyls. These are organic compounds containing a carbonyl group substituted with a benzyloxyl group.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzyloxycarbonyls
Direct ParentBenzyloxycarbonyls
Alternative Parents
Substituents
  • Benzyloxycarbonyl
  • 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
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point94.00 to 95.00 °C. @ 12.00 mm HgThe Good Scents Company Information System
Water Solubility481.1 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP2.351 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.27 g/LALOGPS
logP2.7ALOGPS
logP2.06ChemAxon
logS-2.8ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity46.44 m³·mol⁻¹ChemAxon
Polarizability17.9 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]+136.15731661259
DarkChem[M-H]-134.10331661259
DeepCCS[M+H]+133.44830932474
DeepCCS[M-H]-130.530932474
DeepCCS[M-2H]-167.16730932474
DeepCCS[M+Na]+142.67330932474
AllCCS[M+H]+135.532859911
AllCCS[M+H-H2O]+131.132859911
AllCCS[M+NH4]+139.632859911
AllCCS[M+Na]+140.832859911
AllCCS[M-H]-136.632859911
AllCCS[M+Na-2H]-137.732859911
AllCCS[M+HCOO]-139.032859911

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, 2022.6.23 minutes32390414
Predicted by Siyang on May 30, 202215.0556 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20222.11 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid30.8 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid2207.6 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid510.2 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid192.4 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid317.1 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid154.4 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid572.0 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 Acid670.5 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)112.8 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1266.9 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid465.8 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1416.9 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid397.5 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid435.2 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate417.3 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA375.2 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water23.6 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
1-Phenylethyl acetateCC(OC(C)=O)C1=CC=CC=C11738.7Standard polar33892256
1-Phenylethyl acetateCC(OC(C)=O)C1=CC=CC=C11186.4Standard non polar33892256
1-Phenylethyl acetateCC(OC(C)=O)C1=CC=CC=C11215.2Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - 1-Phenylethyl acetate EI-B (Non-derivatized)splash10-0zou-6900000000-fa56fe4a4c07ec5d13132017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 1-Phenylethyl acetate EI-B (Non-derivatized)splash10-0zou-6900000000-fa56fe4a4c07ec5d13132018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Phenylethyl acetate GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4i-3900000000-fd7cde560dfaf7e7cc722016-09-22Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Phenylethyl acetate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Phenylethyl acetate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Phenylethyl acetate 10V, Positive-QTOFsplash10-014i-0900000000-b21b047c887a850a098c2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Phenylethyl acetate 20V, Positive-QTOFsplash10-0ab9-1900000000-ee78a7a7f11a24173c772016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Phenylethyl acetate 40V, Positive-QTOFsplash10-0a4i-5900000000-196facb1d7c6c25de85e2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Phenylethyl acetate 10V, Negative-QTOFsplash10-03di-1900000000-08c1935958a9d36e3e4e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Phenylethyl acetate 20V, Negative-QTOFsplash10-0229-4900000000-5c90f58daca8fc4b78ba2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Phenylethyl acetate 40V, Negative-QTOFsplash10-056r-9400000000-d03d1ce39c294d793e822016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Phenylethyl acetate 10V, Negative-QTOFsplash10-0a4i-9000000000-c01bbbf5bed889264ddb2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Phenylethyl acetate 20V, Negative-QTOFsplash10-0a4i-9100000000-e6fa59c414875c65dfaa2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Phenylethyl acetate 40V, Negative-QTOFsplash10-052f-9000000000-03f86e9abe21169f212a2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Phenylethyl acetate 10V, Positive-QTOFsplash10-0a4i-0900000000-27425e6acf4766d85e8b2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Phenylethyl acetate 20V, Positive-QTOFsplash10-0a4i-3900000000-fec00f579b482fd685712021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Phenylethyl acetate 40V, Positive-QTOFsplash10-0kdl-9600000000-01cf0af07e60ee9939a52021-09-24Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
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 IDFDB010563
KNApSAcK IDNot Available
Chemspider ID56133
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound62341
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1011092
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.. .