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Showing metabocard for 2-Phenylethyl acetate (HMDB0033945)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 18:43:09 UTC
Update Date2023-02-21 17:23:47 UTC
HMDB IDHMDB0033945
Secondary Accession Numbers
  • HMDB33945
Metabolite Identification
Common Name2-Phenylethyl acetate
Description2-Phenylethyl acetate, also known as 2-phenethyl acetic acid or benzylcarbinyl acetate, 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-Phenylethyl acetate is a sweet, floral, and fruity tasting compound. 2-Phenylethyl acetate is found, on average, in the highest concentration within ceylon cinnamons and cloves. 2-Phenylethyl acetate has also been detected, but not quantified, in several different foods, such as butternuts, eggplants, turmerics, radish (var.), and pili nuts. This could make 2-phenylethyl acetate a potential biomarker for the consumption of these foods. The acetate ester of 2-phenylethanol.
Structure
Data?1677000227
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0033945 (2-Phenylethyl acetate)


  Mrv1652305261923552D          

 12 12  0  0  0  0            999 V2000
    4.2868    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    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    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    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
    3.5724    2.0625    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
    3.5724    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    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  1  1  0  0  0  0
 10  5  2  0  0  0  0
 10  6  1  0  0  0  0
 10  7  1  0  0  0  0
 11  9  2  0  0  0  0
 12  8  1  0  0  0  0
 12  9  1  0  0  0  0
M  END
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3D MOL for HMDB0033945 (2-Phenylethyl acetate)

HMDB0033945
     RDKit          3D
2-Phenylethyl acetate
 24 24  0  0  0  0  0  0  0  0999 V2000
    4.8087    0.4025    0.3280 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4312    0.7291   -0.1775 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2482    1.6321   -1.0365 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3091    0.0742    0.2591 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9994    0.3598   -0.1984 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0359   -0.5484    0.4949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3622   -0.3987    0.1493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0145   -1.0725   -0.8607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3404   -0.8676   -1.1177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0996    0.0360   -0.3679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4522    0.7030    0.6326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1173    0.5027    0.8981 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1285   -0.5721   -0.1097 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7923    0.2436    1.4348 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5083    1.2208    0.1414 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9190    0.1552   -1.3070 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8219    1.4181   -0.0561 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1500   -0.4132    1.5916 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3214   -1.6215    0.3120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4335   -1.7577   -1.4274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8197   -1.4094   -1.9132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1263    0.1456   -0.6229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0186    1.4208    1.2418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6897    1.0770    1.7114 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
  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
  5 16  1  0
  5 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 HMDB0033945 (2-Phenylethyl acetate)


  Mrv1652305261923552D          

 12 12  0  0  0  0            999 V2000
    4.2868    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    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    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    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
    3.5724    2.0625    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
    3.5724    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    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  1  1  0  0  0  0
 10  5  2  0  0  0  0
 10  6  1  0  0  0  0
 10  7  1  0  0  0  0
 11  9  2  0  0  0  0
 12  8  1  0  0  0  0
 12  9  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0033945

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)OCCC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H12O2/c1-9(11)12-8-7-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3

> <INCHI_KEY>
MDHYEMXUFSJLGV-UHFFFAOYSA-N

> <FORMULA>
C10H12O2

> <MOLECULAR_WEIGHT>
164.2011

> <EXACT_MASS>
164.083729628

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
18.15870160010549

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-phenylethyl acetate

> <ALOGPS_LOGP>
2.38

> <JCHEM_LOGP>
1.9356826639999998

> <ALOGPS_LOGS>
-2.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.9945288053305985

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
46.78040000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.76e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
phenethyl acetate

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0033945 (2-Phenylethyl acetate)

HMDB0033945
     RDKit          3D
2-Phenylethyl acetate
 24 24  0  0  0  0  0  0  0  0999 V2000
    4.8087    0.4025    0.3280 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4312    0.7291   -0.1775 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2482    1.6321   -1.0365 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3091    0.0742    0.2591 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9994    0.3598   -0.1984 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0359   -0.5484    0.4949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3622   -0.3987    0.1493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0145   -1.0725   -0.8607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3404   -0.8676   -1.1177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0996    0.0360   -0.3679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4522    0.7030    0.6326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1173    0.5027    0.8981 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1285   -0.5721   -0.1097 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7923    0.2436    1.4348 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5083    1.2208    0.1414 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9190    0.1552   -1.3070 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8219    1.4181   -0.0561 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1500   -0.4132    1.5916 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3214   -1.6215    0.3120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4335   -1.7577   -1.4274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8197   -1.4094   -1.9132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1263    0.1456   -0.6229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0186    1.4208    1.2418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6897    1.0770    1.7114 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
  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
  5 16  1  0
  5 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 HMDB0033945 (2-Phenylethyl acetate)

HEADER    PROTEIN                                 26-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-19         0                                  
HETATM    1  C   UNK     0       8.002   3.080   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334   5.390   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   3.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334   5.390   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667   3.080   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       6.668   5.390   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       5.335   3.080   0.000  0.00  0.00           O+0
CONECT    1    9                                                            
CONECT    2    3    4                                                       
CONECT    3    2    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3   10                                                       
CONECT    6    4   10                                                       
CONECT    7    8   10                                                       
CONECT    8    7   12                                                       
CONECT    9    1   11   12                                                  
CONECT   10    5    6    7                                                  
CONECT   11    9                                                            
CONECT   12    8    9                                                       
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END
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3D PDB for HMDB0033945 (2-Phenylethyl acetate)

COMPND    HMDB0033945
HETATM    1  C1  UNL     1       4.809   0.402   0.328  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.431   0.729  -0.178  1.00  0.00           C  
HETATM    3  O1  UNL     1       3.248   1.632  -1.037  1.00  0.00           O  
HETATM    4  O2  UNL     1       2.309   0.074   0.259  1.00  0.00           O  
HETATM    5  C3  UNL     1       0.999   0.360  -0.198  1.00  0.00           C  
HETATM    6  C4  UNL     1       0.036  -0.548   0.495  1.00  0.00           C  
HETATM    7  C5  UNL     1      -1.362  -0.399   0.149  1.00  0.00           C  
HETATM    8  C6  UNL     1      -2.014  -1.072  -0.861  1.00  0.00           C  
HETATM    9  C7  UNL     1      -3.340  -0.868  -1.118  1.00  0.00           C  
HETATM   10  C8  UNL     1      -4.100   0.036  -0.368  1.00  0.00           C  
HETATM   11  C9  UNL     1      -3.452   0.703   0.633  1.00  0.00           C  
HETATM   12  C10 UNL     1      -2.117   0.503   0.898  1.00  0.00           C  
HETATM   13  H1  UNL     1       5.128  -0.572  -0.110  1.00  0.00           H  
HETATM   14  H2  UNL     1       4.792   0.244   1.435  1.00  0.00           H  
HETATM   15  H3  UNL     1       5.508   1.221   0.141  1.00  0.00           H  
HETATM   16  H4  UNL     1       0.919   0.155  -1.307  1.00  0.00           H  
HETATM   17  H5  UNL     1       0.822   1.418  -0.056  1.00  0.00           H  
HETATM   18  H6  UNL     1       0.150  -0.413   1.592  1.00  0.00           H  
HETATM   19  H7  UNL     1       0.321  -1.622   0.312  1.00  0.00           H  
HETATM   20  H8  UNL     1      -1.433  -1.758  -1.427  1.00  0.00           H  
HETATM   21  H9  UNL     1      -3.820  -1.409  -1.913  1.00  0.00           H  
HETATM   22  H10 UNL     1      -5.126   0.146  -0.623  1.00  0.00           H  
HETATM   23  H11 UNL     1      -4.019   1.421   1.242  1.00  0.00           H  
HETATM   24  H12 UNL     1      -1.690   1.077   1.711  1.00  0.00           H  
CONECT    1    2   13   14   15
CONECT    2    3    3    4
CONECT    4    5
CONECT    5    6   16   17
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
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SMILES for HMDB0033945 (2-Phenylethyl acetate)

CC(=O)OCCC1=CC=CC=C1
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INCHI for HMDB0033945 (2-Phenylethyl acetate)

InChI=1S/C10H12O2/c1-9(11)12-8-7-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
2-Phenethyl acetateChEBI
Acetic acid beta-phenylethyl esterChEBI
Acetic acid, 2-phenylethyl esterChEBI
Acetic acid, phenethyl esterChEBI
Benzylcarbinyl acetateChEBI
beta-Phenethyl acetateChEBI
beta-Phenylethyl acetateChEBI
Phenethyl alcohol, acetateChEBI
2-Phenethyl acetic acidGenerator
Acetate b-phenylethyl esterGenerator
Acetate beta-phenylethyl esterGenerator
Acetate β-phenylethyl esterGenerator
Acetic acid b-phenylethyl esterGenerator
Acetic acid β-phenylethyl esterGenerator
Acetate, 2-phenylethyl esterGenerator
Acetate, phenethyl esterGenerator
Benzylcarbinyl acetic acidGenerator
b-Phenethyl acetateGenerator
b-Phenethyl acetic acidGenerator
beta-Phenethyl acetic acidGenerator
Β-phenethyl acetateGenerator
Β-phenethyl acetic acidGenerator
b-Phenylethyl acetateGenerator
b-Phenylethyl acetic acidGenerator
beta-Phenylethyl acetic acidGenerator
Β-phenylethyl acetateGenerator
Β-phenylethyl acetic acidGenerator
Phenethyl alcohol, acetic acidGenerator
2-Phenylethyl acetic acidGenerator
2-Phenylethyl acetate, 9ciHMDB
Acetic acid beta -phenylethyl esterHMDB
beta -Phenethyl acetateHMDB
beta -Phenylethyl acetateHMDB
Ethanol, 2-phenyl-, acetateHMDB
FEMA 2857HMDB
Phenethyl acetateHMDB
Phenylethyl acetateHMDB
Phenylethyl acetate-betaHMDB
2-Phenylethyl acetateChEBI
Phenethyl acetic acidGenerator
Chemical FormulaC10H12O2
Average Molecular Weight164.2011
Monoisotopic Molecular Weight164.083729628
IUPAC Name2-phenylethyl acetate
Traditional Namephenethyl acetate
CAS Registry Number103-45-7
SMILES
CC(=O)OCCC1=CC=CC=C1
InChI Identifier
InChI=1S/C10H12O2/c1-9(11)12-8-7-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3
InChI KeyMDHYEMXUFSJLGV-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 Descriptors
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Biological roleIndustrial application
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point-31.1 °CNot Available
Boiling Point238.00 to 239.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility710.8 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP2.30Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.18 g/LALOGPS
logP2.38ALOGPS
logP1.94ChemAxon
logS-3ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity46.78 m³·mol⁻¹ChemAxon
Polarizability18.16 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]+136.6731661259
DarkChem[M-H]-133.23631661259
DeepCCS[M+H]+132.95230932474
DeepCCS[M-H]-129.9430932474
DeepCCS[M-2H]-166.75330932474
DeepCCS[M+Na]+142.26430932474
AllCCS[M+H]+134.632859911
AllCCS[M+H-H2O]+130.232859911
AllCCS[M+NH4]+138.732859911
AllCCS[M+Na]+139.832859911
AllCCS[M-H]-137.032859911
AllCCS[M+Na-2H]-138.132859911
AllCCS[M+HCOO]-139.432859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-Phenylethyl acetateCC(=O)OCCC1=CC=CC=C11916.0Standard polar33892256
2-Phenylethyl acetateCC(=O)OCCC1=CC=CC=C11230.6Standard non polar33892256
2-Phenylethyl acetateCC(=O)OCCC1=CC=CC=C11291.8Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - 2-Phenylethyl acetate EI-B (Non-derivatized)splash10-0a4l-9700000000-7f41ba98b537cb7cccbb2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2-Phenylethyl acetate EI-B (Non-derivatized)splash10-0a4l-7900000000-952d038ccd29fcd2a3f22017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2-Phenylethyl acetate EI-B (Non-derivatized)splash10-0udl-9700000000-b8614ae98ed2ee1024732017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2-Phenylethyl acetate EI-B (Non-derivatized)splash10-0f6x-9600000000-aeee3186e3cf069e2ea02017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2-Phenylethyl acetate EI-B (Non-derivatized)splash10-0udi-4900000000-4c2bc6e2ddf9cc5d80cd2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2-Phenylethyl acetate EI-B (Non-derivatized)splash10-0a4l-9700000000-7f41ba98b537cb7cccbb2018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2-Phenylethyl acetate EI-B (Non-derivatized)splash10-0a4l-7900000000-952d038ccd29fcd2a3f22018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2-Phenylethyl acetate EI-B (Non-derivatized)splash10-0udl-9700000000-b8614ae98ed2ee1024732018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2-Phenylethyl acetate EI-B (Non-derivatized)splash10-0f6x-9600000000-aeee3186e3cf069e2ea02018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2-Phenylethyl acetate EI-B (Non-derivatized)splash10-0udi-4900000000-4c2bc6e2ddf9cc5d80cd2018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Phenylethyl acetate GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9300000000-5097518360999245ecf32016-09-22Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Phenylethyl acetate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-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 - 2-Phenylethyl acetate 10V, Positive-QTOFsplash10-014i-1900000000-95adbd07b943670352f62015-05-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Phenylethyl acetate 20V, Positive-QTOFsplash10-0a4i-1900000000-ddb144347ea8c19f00e72015-05-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Phenylethyl acetate 40V, Positive-QTOFsplash10-0a6r-9700000000-dac196c84ec44ca106d82015-05-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Phenylethyl acetate 10V, Positive-QTOFsplash10-014i-1900000000-95adbd07b943670352f62015-05-27Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Phenylethyl acetate 20V, Positive-QTOFsplash10-0a4i-1900000000-ddb144347ea8c19f00e72015-05-27Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Phenylethyl acetate 40V, Positive-QTOFsplash10-0a6r-9700000000-dac196c84ec44ca106d82015-05-27Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Phenylethyl acetate 10V, Negative-QTOFsplash10-03di-4900000000-5c4930d450c32572502a2015-05-27Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Phenylethyl acetate 20V, Negative-QTOFsplash10-0a4i-9300000000-395f138ac9ca21cc8e7e2015-05-27Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Phenylethyl acetate 40V, Negative-QTOFsplash10-0a4l-9100000000-44e8d7eea55edf0201a42015-05-27Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Phenylethyl acetate 10V, Negative-QTOFsplash10-03di-4900000000-5c4930d450c32572502a2015-05-27Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Phenylethyl acetate 20V, Negative-QTOFsplash10-0a4i-9300000000-395f138ac9ca21cc8e7e2015-05-27Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Phenylethyl acetate 40V, Negative-QTOFsplash10-0a4l-9100000000-44e8d7eea55edf0201a42015-05-27Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Phenylethyl acetate 10V, Negative-QTOFsplash10-0a4i-9000000000-c01bbbf5bed889264ddb2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Phenylethyl acetate 20V, Negative-QTOFsplash10-0a4i-9000000000-1b234ce3a2fda0adcf5e2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Phenylethyl acetate 40V, Negative-QTOFsplash10-052f-9000000000-f251b49599f6045e682a2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Phenylethyl acetate 10V, Positive-QTOFsplash10-0a4i-1900000000-a0fc8ff6174f0b2b09192021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Phenylethyl acetate 20V, Positive-QTOFsplash10-0a4i-5900000000-a85cf40ee4556e18728f2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Phenylethyl acetate 40V, Positive-QTOFsplash10-002f-9200000000-c9f467b09ec0ef6a54122021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView

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
  • 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 IDFDB012153
KNApSAcK IDC00035015
Chemspider ID21105987
KEGG Compound IDC12303
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound7654
PDB IDNot Available
ChEBI ID31988
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1010031
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.. .