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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 23:55:48 UTC

Update Date

2023-02-21 17:26:39 UTC

HMDB ID

HMDB0038605

Secondary Accession Numbers

HMDB38605

Metabolite Identification

Common Name

Amyl phenylacetate

Description

Amyl phenylacetate 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. Amyl phenylacetate is an animal, balsam, and chocolate tasting compound. Based on a literature review very few articles have been published on Amyl phenylacetate.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0038605
     RDKit          3D
Amyl phenylacetate
 33 33  0  0  0  0  0  0  0  0999 V2000
   -4.8105   -0.5576    0.0949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6167   -0.3610   -0.7890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1633    1.0635   -0.8730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7701    1.6469    0.4526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6294    0.8546    1.0541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5500    0.9403    0.1217 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6685    0.3450    0.3130 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8639   -0.3158    1.3599 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7355    0.4866   -0.7111 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9710   -0.2337   -0.3072 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1305   -1.5495   -0.6766 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2661   -2.2623   -0.3227 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2794   -1.6813    0.4125 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1089   -0.3575    0.7789 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9784    0.3589    0.4290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0898    0.3318    0.6826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6869   -0.8055   -0.5385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6574   -1.4518    0.7547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8567   -0.6738   -1.8470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7794   -1.0103   -0.4691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9195    1.7047   -1.3713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2719    1.0817   -1.5484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3734    2.6808    0.2457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6004    1.7756    1.1464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9242   -0.2003    1.1922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3121    1.3146    2.0218 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3927    0.1726   -1.7235 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0084    1.5685   -0.7689 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3353   -2.0159   -1.2572 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3636   -3.3088   -0.6320 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1743   -2.2401    0.6924 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8822    0.1428    1.3596 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8530    1.4056    0.7236 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  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  2 20  1  0
  3 21  1  0
  3 22  1  0
  4 23  1  0
  4 24  1  0
  5 25  1  0
  5 26  1  0
  9 27  1  0
  9 28  1  0
 11 29  1  0
 12 30  1  0
 13 31  1  0
 14 32  1  0
 15 33  1  0
M  END

  Mrv0541 05061310332D          

 15 15  0  0  0  0            999 V2000
    3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
  7  3  1  0  0  0  0
  8  5  1  0  0  0  0
  9  6  2  0  0  0  0
 10  7  1  0  0  0  0
 12  8  2  0  0  0  0
 12  9  1  0  0  0  0
 12 11  1  0  0  0  0
 13 11  1  0  0  0  0
 14 13  2  0  0  0  0
 15 10  1  0  0  0  0
 15 13  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038605

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C13H18O2/c1-2-3-7-10-15-13(14)11-12-8-5-4-6-9-12/h4-6,8-9H,2-3,7,10-11H2,1H3

> <INCHI_KEY>
LRVLBFSVAFUOGO-UHFFFAOYSA-N

> <FORMULA>
C13H18O2

> <MOLECULAR_WEIGHT>
206.2808

> <EXACT_MASS>
206.13067982

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
24.246147056283355

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
pentyl 2-phenylacetate

> <ALOGPS_LOGP>
4.20

> <JCHEM_LOGP>
3.525355841

> <ALOGPS_LOGS>
-4.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.0862048497102785

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
60.60930000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.85e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pentyl 2-phenylacetate

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0038605
     RDKit          3D
Amyl phenylacetate
 33 33  0  0  0  0  0  0  0  0999 V2000
   -4.8105   -0.5576    0.0949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6167   -0.3610   -0.7890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1633    1.0635   -0.8730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7701    1.6469    0.4526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6294    0.8546    1.0541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5500    0.9403    0.1217 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6685    0.3450    0.3130 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8639   -0.3158    1.3599 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7355    0.4866   -0.7111 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9710   -0.2337   -0.3072 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1305   -1.5495   -0.6766 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2661   -2.2623   -0.3227 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2794   -1.6813    0.4125 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1089   -0.3575    0.7789 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9784    0.3589    0.4290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0898    0.3318    0.6826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6869   -0.8055   -0.5385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6574   -1.4518    0.7547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8567   -0.6738   -1.8470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7794   -1.0103   -0.4691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9195    1.7047   -1.3713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2719    1.0817   -1.5484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3734    2.6808    0.2457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6004    1.7756    1.1464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9242   -0.2003    1.1922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3121    1.3146    2.0218 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3927    0.1726   -1.7235 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0084    1.5685   -0.7689 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3353   -2.0159   -1.2572 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3636   -3.3088   -0.6320 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1743   -2.2401    0.6924 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8822    0.1428    1.3596 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8530    1.4056    0.7236 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  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  2 20  1  0
  3 21  1  0
  3 22  1  0
  4 23  1  0
  4 24  1  0
  5 25  1  0
  5 26  1  0
  9 27  1  0
  9 28  1  0
 11 29  1  0
 12 30  1  0
 13 31  1  0
 14 32  1  0
 15 33  1  0
M  END

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       6.668   8.470   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.002   9.240   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.336   8.470   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      20.005   6.930   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      20.005   8.470   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      18.672   6.160   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.669   9.240   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      18.672   9.240   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      17.338   6.930   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      12.003   8.470   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      16.004   9.240   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      17.338   8.470   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      14.671   8.470   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      14.671   6.930   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      13.337   9.240   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    7                                                       
CONECT    4    5    6                                                       
CONECT    5    4    8                                                       
CONECT    6    4    9                                                       
CONECT    7    3   10                                                       
CONECT    8    5   12                                                       
CONECT    9    6   12                                                       
CONECT   10    7   15                                                       
CONECT   11   12   13                                                       
CONECT   12    8    9   11                                                  
CONECT   13   11   14   15                                                  
CONECT   14   13                                                            
CONECT   15   10   13                                                       
MASTER        0    0    0    0    0    0    0    0   15    0   30    0
END

COMPND    HMDB0038605
HETATM    1  C1  UNL     1      -4.810  -0.558   0.095  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.617  -0.361  -0.789  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.163   1.064  -0.873  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.770   1.647   0.453  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.629   0.855   1.054  1.00  0.00           C  
HETATM    6  O1  UNL     1      -0.550   0.940   0.122  1.00  0.00           O  
HETATM    7  C6  UNL     1       0.668   0.345   0.313  1.00  0.00           C  
HETATM    8  O2  UNL     1       0.864  -0.316   1.360  1.00  0.00           O  
HETATM    9  C7  UNL     1       1.736   0.487  -0.711  1.00  0.00           C  
HETATM   10  C8  UNL     1       2.971  -0.234  -0.307  1.00  0.00           C  
HETATM   11  C9  UNL     1       3.130  -1.549  -0.677  1.00  0.00           C  
HETATM   12  C10 UNL     1       4.266  -2.262  -0.323  1.00  0.00           C  
HETATM   13  C11 UNL     1       5.279  -1.681   0.413  1.00  0.00           C  
HETATM   14  C12 UNL     1       5.109  -0.358   0.779  1.00  0.00           C  
HETATM   15  C13 UNL     1       3.978   0.359   0.429  1.00  0.00           C  
HETATM   16  H1  UNL     1      -5.090   0.332   0.683  1.00  0.00           H  
HETATM   17  H2  UNL     1      -5.687  -0.805  -0.539  1.00  0.00           H  
HETATM   18  H3  UNL     1      -4.657  -1.452   0.755  1.00  0.00           H  
HETATM   19  H4  UNL     1      -3.857  -0.674  -1.847  1.00  0.00           H  
HETATM   20  H5  UNL     1      -2.779  -1.010  -0.469  1.00  0.00           H  
HETATM   21  H6  UNL     1      -3.919   1.705  -1.371  1.00  0.00           H  
HETATM   22  H7  UNL     1      -2.272   1.082  -1.548  1.00  0.00           H  
HETATM   23  H8  UNL     1      -2.373   2.681   0.246  1.00  0.00           H  
HETATM   24  H9  UNL     1      -3.600   1.776   1.146  1.00  0.00           H  
HETATM   25  H10 UNL     1      -1.924  -0.200   1.192  1.00  0.00           H  
HETATM   26  H11 UNL     1      -1.312   1.315   2.022  1.00  0.00           H  
HETATM   27  H12 UNL     1       1.393   0.173  -1.724  1.00  0.00           H  
HETATM   28  H13 UNL     1       2.008   1.569  -0.769  1.00  0.00           H  
HETATM   29  H14 UNL     1       2.335  -2.016  -1.257  1.00  0.00           H  
HETATM   30  H15 UNL     1       4.364  -3.309  -0.632  1.00  0.00           H  
HETATM   31  H16 UNL     1       6.174  -2.240   0.692  1.00  0.00           H  
HETATM   32  H17 UNL     1       5.882   0.143   1.360  1.00  0.00           H  
HETATM   33  H18 UNL     1       3.853   1.406   0.724  1.00  0.00           H  
CONECT    1    2   16   17   18
CONECT    2    3   19   20
CONECT    3    4   21   22
CONECT    4    5   23   24
CONECT    5    6   25   26
CONECT    6    7
CONECT    7    8    8    9
CONECT    9   10   27   28
CONECT   10   11   11   15
CONECT   11   12   29
CONECT   12   13   13   30
CONECT   13   14   31
CONECT   14   15   15   32
CONECT   15   33
END

HMDB0038605
     RDKit          3D
Amyl phenylacetate
 33 33  0  0  0  0  0  0  0  0999 V2000
   -4.8105   -0.5576    0.0949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6167   -0.3610   -0.7890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1633    1.0635   -0.8730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7701    1.6469    0.4526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6294    0.8546    1.0541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5500    0.9403    0.1217 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6685    0.3450    0.3130 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8639   -0.3158    1.3599 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7355    0.4866   -0.7111 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9710   -0.2337   -0.3072 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1305   -1.5495   -0.6766 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2661   -2.2623   -0.3227 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2794   -1.6813    0.4125 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1089   -0.3575    0.7789 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9784    0.3589    0.4290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0898    0.3318    0.6826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6869   -0.8055   -0.5385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6574   -1.4518    0.7547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8567   -0.6738   -1.8470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7794   -1.0103   -0.4691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9195    1.7047   -1.3713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2719    1.0817   -1.5484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3734    2.6808    0.2457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6004    1.7756    1.1464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9242   -0.2003    1.1922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3121    1.3146    2.0218 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3927    0.1726   -1.7235 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0084    1.5685   -0.7689 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3353   -2.0159   -1.2572 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3636   -3.3088   -0.6320 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1743   -2.2401    0.6924 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8822    0.1428    1.3596 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8530    1.4056    0.7236 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  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  2 20  1  0
  3 21  1  0
  3 22  1  0
  4 23  1  0
  4 24  1  0
  5 25  1  0
  5 26  1  0
  9 27  1  0
  9 28  1  0
 11 29  1  0
 12 30  1  0
 13 31  1  0
 14 32  1  0
 15 33  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Amyl phenylacetic acid	Generator
Acetic acid, phenyl-, pentyl ester	HMDB
Acetic acid, phenyl-, pentyl ester (8ci)	HMDB
Amylphenyl acetate	HMDB
Benzeneacetic acid, pentyl ester	HMDB
N-Amyl phenylacetate	HMDB
Pentyl phenylacetate	HMDB
Phenylacetic acid pentyl ester	HMDB
Pentyl 2-phenylacetic acid	Generator

Chemical Formula

C₁₃H₁₈O₂

Average Molecular Weight

206.2808

Monoisotopic Molecular Weight

206.13067982

IUPAC Name

pentyl 2-phenylacetate

Traditional Name

pentyl 2-phenylacetate

CAS Registry Number

5137-52-0

SMILES

CCCCCOC(=O)CC1=CC=CC=C1

InChI Identifier

InChI=1S/C13H18O2/c1-2-3-7-10-15-13(14)11-12-8-5-4-6-9-12/h4-6,8-9H,2-3,7,10-11H2,1H3

InChI Key

LRVLBFSVAFUOGO-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.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Not Available

Direct Parent

Benzene 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 Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Cellular substructure

Membrane (HMDB: HMDB0038605)
Cell membrane (HMDB: HMDB0038605)

Source

Exogenous

Exogenous (HMDB: HMDB0038605)

Food

Food (HMDB: HMDB0038605)

Process

Not Available

Role

Industrial application

Food and nutrition

Food additive

Flavoring agent

Flavoring Agent (HMDB: HMDB0038605)

Biological role

Nutrient (HMDB: HMDB0038605)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	266.00 to 269.00 °C. @ 760.00 mm Hg	The Good Scents Company Information System
Water Solubility	14.26 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	3.949 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.018 g/L	ALOGPS
logP	4.2	ALOGPS
logP	3.53	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Basic)	-7.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.3 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	60.61 m³·mol⁻¹	ChemAxon
Polarizability	24.25 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	148.304	31661259
DarkChem	[M-H]-	147.293	31661259
DeepCCS	[M+H]+	151.682	30932474
DeepCCS	[M-H]-	147.801	30932474
DeepCCS	[M-2H]-	185.229	30932474
DeepCCS	[M+Na]+	160.893	30932474
AllCCS	[M+H]+	148.5	32859911
AllCCS	[M+H-H2O]+	144.7	32859911
AllCCS	[M+NH4]+	152.1	32859911
AllCCS	[M+Na]+	153.1	32859911
AllCCS	[M-H]-	152.9	32859911
AllCCS	[M+Na-2H]-	153.7	32859911
AllCCS	[M+HCOO]-	154.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Amyl phenylacetate	CCCCCOC(=O)CC1=CC=CC=C1	2064.3	Standard polar	33892256
Amyl phenylacetate	CCCCCOC(=O)CC1=CC=CC=C1	1480.1	Standard non polar	33892256
Amyl phenylacetate	CCCCCOC(=O)CC1=CC=CC=C1	1571.0	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - Amyl phenylacetate EI-B (Non-derivatized)	splash10-0006-9100000000-a38f711b018fb6ed01fc	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Amyl phenylacetate EI-B (Non-derivatized)	splash10-0006-9100000000-a38f711b018fb6ed01fc	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Amyl phenylacetate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9100000000-8696e544c0abe6e2049b	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Amyl phenylacetate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Amyl phenylacetate 10V, Positive-QTOF	splash10-0a4i-5690000000-63eaf86703e3046dbfd4	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Amyl phenylacetate 20V, Positive-QTOF	splash10-00xr-9510000000-11036494ccd2b628e76b	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Amyl phenylacetate 40V, Positive-QTOF	splash10-00r6-9100000000-2f5754369206e3f521f7	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Amyl phenylacetate 10V, Negative-QTOF	splash10-0aor-4890000000-fe4e6073640598419e78	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Amyl phenylacetate 20V, Negative-QTOF	splash10-00kr-4910000000-7f367568848a618edc3c	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Amyl phenylacetate 40V, Negative-QTOF	splash10-014i-9800000000-b37740fed3b959d85e81	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Amyl phenylacetate 10V, Negative-QTOF	splash10-052u-9040000000-8cd0fd23c7ddb5d96634	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Amyl phenylacetate 20V, Negative-QTOF	splash10-0006-9410000000-3d82e7a86cb0aa691abc	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Amyl phenylacetate 40V, Negative-QTOF	splash10-0006-9000000000-4e5260d15914c3c79a1e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Amyl phenylacetate 10V, Positive-QTOF	splash10-0a4i-7590000000-4614dedf1667a5be2ad1	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Amyl phenylacetate 20V, Positive-QTOF	splash10-0006-9100000000-dfd9396452cb2ff0d1f0	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Amyl phenylacetate 40V, Positive-QTOF	splash10-0006-9000000000-a4d85ed139ec87d05f9d	2021-09-22	Wishart Lab	View Spectrum

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-04	FELIX lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB017996

KNApSAcK ID

Not Available

Chemspider ID

88947

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

98492

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1030731

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Amyl phenylacetate (HMDB0038605)

MOL for HMDB0038605 (Amyl phenylacetate)

3D MOL for HMDB0038605 (Amyl phenylacetate)

3D SDF for HMDB0038605 (Amyl phenylacetate)

3D-SDF for HMDB0038605 (Amyl phenylacetate)

PDB for HMDB0038605 (Amyl phenylacetate)

3D PDB for HMDB0038605 (Amyl phenylacetate)

SMILES for HMDB0038605 (Amyl phenylacetate)

INCHI for HMDB0038605 (Amyl phenylacetate)

Structure for HMDB0038605 (Amyl phenylacetate)

3D Structure for HMDB0038605 (Amyl phenylacetate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

IR Spectra