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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 21:31:24 UTC

Update Date

2023-02-21 17:25:21 UTC

HMDB ID

HMDB0036386

Secondary Accession Numbers

HMDB36386

Metabolite Identification

Common Name

1-Phenylpropyl butyrate

Description

1-Phenylpropyl butyrate belongs to the class of organic compounds known as benzyloxycarbonyls. These are organic compounds containing a carbonyl group substituted with a benzyloxyl group. 1-Phenylpropyl butyrate is an apricot, floral, and fruity tasting compound. Based on a literature review very few articles have been published on 1-Phenylpropyl butyrate.

Structure

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

HMDB0036386
     RDKit          3D
1-Phenylpropyl butyrate
 33 33  0  0  0  0  0  0  0  0999 V2000
    3.9866   -0.7394    0.0747 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5504    0.5123   -0.6717 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8274    1.3934    0.3396 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6844    0.6657    0.8912 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6613    0.3687    2.1142 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5710    0.2480    0.1617 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5049   -0.4449    0.7383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5512   -1.8961    0.2997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6951   -2.1001   -1.1648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7651    0.2534    0.5445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8198    1.6194    0.7443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9887    2.3273    0.5678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1268    1.6561    0.1819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0592    0.2819   -0.0166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8843   -0.4201    0.1637 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1256   -1.4406    0.0083 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8248   -1.2242   -0.4211 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1499   -0.5422    1.1527 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8765    0.2801   -1.5225 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4183    1.0729   -1.0306 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5178    1.6459    1.1911 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5091    2.3483   -0.0769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2857   -0.5085    1.8375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3459   -2.3749    0.8796 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4341   -2.3358    0.6333 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2371   -2.5324   -1.6334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9435   -1.1916   -1.7512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4673   -2.9109   -1.3160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9339    2.1920    1.0491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0332    3.3957    0.7282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0903    2.1443    0.0206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9623   -0.2671   -0.3248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9171   -1.4765   -0.0089 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  1  0
  8  9  1  0
  7 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
  7 23  1  0
  8 24  1  0
  8 25  1  0
  9 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 05061309062D          

 15 15  0  0  0  0            999 V2000
    1.6204    4.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454    4.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1579    0.4421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    1.1566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    0.4421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1579    1.8711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204    1.1566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.8711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204    2.5855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954    4.0145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954    2.5855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  6  5  2  0  0  0  0
  7  5  1  0  0  0  0
  8  3  1  0  0  0  0
  9  6  1  0  0  0  0
 10  7  2  0  0  0  0
 11  9  2  0  0  0  0
 11 10  1  0  0  0  0
 12  4  1  0  0  0  0
 12 11  1  0  0  0  0
 13  8  1  0  0  0  0
 14 13  2  0  0  0  0
 15 12  1  0  0  0  0
 15 13  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0036386

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C13H18O2/c1-3-8-13(14)15-12(4-2)11-9-6-5-7-10-11/h5-7,9-10,12H,3-4,8H2,1-2H3

> <INCHI_KEY>
SNUDRKNHOSAKGS-UHFFFAOYSA-N

> <FORMULA>
C13H18O2

> <MOLECULAR_WEIGHT>
206.2808

> <EXACT_MASS>
206.13067982

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
23.908142979171537

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-phenylpropyl butanoate

> <ALOGPS_LOGP>
3.81

> <JCHEM_LOGP>
3.731223390666666

> <ALOGPS_LOGS>
-3.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.0533826469380605

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
60.196100000000015

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.46e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-phenylpropyl butanoate

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0036386
     RDKit          3D
1-Phenylpropyl butyrate
 33 33  0  0  0  0  0  0  0  0999 V2000
    3.9866   -0.7394    0.0747 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5504    0.5123   -0.6717 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8274    1.3934    0.3396 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6844    0.6657    0.8912 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6613    0.3687    2.1142 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5710    0.2480    0.1617 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5049   -0.4449    0.7383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5512   -1.8961    0.2997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6951   -2.1001   -1.1648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7651    0.2534    0.5445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8198    1.6194    0.7443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9887    2.3273    0.5678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1268    1.6561    0.1819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0592    0.2819   -0.0166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8843   -0.4201    0.1637 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1256   -1.4406    0.0083 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8248   -1.2242   -0.4211 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1499   -0.5422    1.1527 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8765    0.2801   -1.5225 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4183    1.0729   -1.0306 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5178    1.6459    1.1911 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5091    2.3483   -0.0769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2857   -0.5085    1.8375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3459   -2.3749    0.8796 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4341   -2.3358    0.6333 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2371   -2.5324   -1.6334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9435   -1.1916   -1.7512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4673   -2.9109   -1.3160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9339    2.1920    1.0491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0332    3.3957    0.7282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0903    2.1443    0.0206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9623   -0.2671   -0.3248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9171   -1.4765   -0.0089 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  1  0
  8  9  1  0
  7 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
  7 23  1  0
  8 24  1  0
  8 25  1  0
  9 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       3.025   7.494   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.495   6.160   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.565   7.494   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.955   6.160   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.495   0.825   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.265   2.159   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.955   0.825   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      11.495   3.493   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.185   2.159   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.955   3.493   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.185   4.826   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.875   6.160   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       7.645   7.494   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       7.645   4.826   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1    8                                                       
CONECT    4    2   12                                                       
CONECT    5    6    7                                                       
CONECT    6    5    9                                                       
CONECT    7    5   10                                                       
CONECT    8    3   13                                                       
CONECT    9    6   11                                                       
CONECT   10    7   11                                                       
CONECT   11    9   10   12                                                  
CONECT   12    4   11   15                                                  
CONECT   13    8   14   15                                                  
CONECT   14   13                                                            
CONECT   15   12   13                                                       
MASTER        0    0    0    0    0    0    0    0   15    0   30    0
END

COMPND    HMDB0036386
HETATM    1  C1  UNL     1       3.987  -0.739   0.075  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.550   0.512  -0.672  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.827   1.393   0.340  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.684   0.666   0.891  1.00  0.00           C  
HETATM    5  O1  UNL     1       1.661   0.369   2.114  1.00  0.00           O  
HETATM    6  O2  UNL     1       0.571   0.248   0.162  1.00  0.00           O  
HETATM    7  C5  UNL     1      -0.505  -0.445   0.738  1.00  0.00           C  
HETATM    8  C6  UNL     1      -0.551  -1.896   0.300  1.00  0.00           C  
HETATM    9  C7  UNL     1      -0.695  -2.100  -1.165  1.00  0.00           C  
HETATM   10  C8  UNL     1      -1.765   0.253   0.544  1.00  0.00           C  
HETATM   11  C9  UNL     1      -1.820   1.619   0.744  1.00  0.00           C  
HETATM   12  C10 UNL     1      -2.989   2.327   0.568  1.00  0.00           C  
HETATM   13  C11 UNL     1      -4.127   1.656   0.182  1.00  0.00           C  
HETATM   14  C12 UNL     1      -4.059   0.282  -0.017  1.00  0.00           C  
HETATM   15  C13 UNL     1      -2.884  -0.420   0.164  1.00  0.00           C  
HETATM   16  H1  UNL     1       3.126  -1.441   0.008  1.00  0.00           H  
HETATM   17  H2  UNL     1       4.825  -1.224  -0.421  1.00  0.00           H  
HETATM   18  H3  UNL     1       4.150  -0.542   1.153  1.00  0.00           H  
HETATM   19  H4  UNL     1       2.876   0.280  -1.523  1.00  0.00           H  
HETATM   20  H5  UNL     1       4.418   1.073  -1.031  1.00  0.00           H  
HETATM   21  H6  UNL     1       3.518   1.646   1.191  1.00  0.00           H  
HETATM   22  H7  UNL     1       2.509   2.348  -0.077  1.00  0.00           H  
HETATM   23  H8  UNL     1      -0.286  -0.508   1.838  1.00  0.00           H  
HETATM   24  H9  UNL     1      -1.346  -2.375   0.880  1.00  0.00           H  
HETATM   25  H10 UNL     1       0.434  -2.336   0.633  1.00  0.00           H  
HETATM   26  H11 UNL     1       0.237  -2.532  -1.633  1.00  0.00           H  
HETATM   27  H12 UNL     1      -0.943  -1.192  -1.751  1.00  0.00           H  
HETATM   28  H13 UNL     1      -1.467  -2.911  -1.316  1.00  0.00           H  
HETATM   29  H14 UNL     1      -0.934   2.192   1.049  1.00  0.00           H  
HETATM   30  H15 UNL     1      -3.033   3.396   0.728  1.00  0.00           H  
HETATM   31  H16 UNL     1      -5.090   2.144   0.021  1.00  0.00           H  
HETATM   32  H17 UNL     1      -4.962  -0.267  -0.325  1.00  0.00           H  
HETATM   33  H18 UNL     1      -2.917  -1.476  -0.009  1.00  0.00           H  
CONECT    1    2   16   17   18
CONECT    2    3   19   20
CONECT    3    4   21   22
CONECT    4    5    5    6
CONECT    6    7
CONECT    7    8   10   23
CONECT    8    9   24   25
CONECT    9   26   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

HMDB0036386
     RDKit          3D
1-Phenylpropyl butyrate
 33 33  0  0  0  0  0  0  0  0999 V2000
    3.9866   -0.7394    0.0747 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5504    0.5123   -0.6717 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8274    1.3934    0.3396 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6844    0.6657    0.8912 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6613    0.3687    2.1142 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5710    0.2480    0.1617 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5049   -0.4449    0.7383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5512   -1.8961    0.2997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6951   -2.1001   -1.1648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7651    0.2534    0.5445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8198    1.6194    0.7443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9887    2.3273    0.5678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1268    1.6561    0.1819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0592    0.2819   -0.0166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8843   -0.4201    0.1637 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1256   -1.4406    0.0083 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8248   -1.2242   -0.4211 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1499   -0.5422    1.1527 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8765    0.2801   -1.5225 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4183    1.0729   -1.0306 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5178    1.6459    1.1911 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5091    2.3483   -0.0769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2857   -0.5085    1.8375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3459   -2.3749    0.8796 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4341   -2.3358    0.6333 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2371   -2.5324   -1.6334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9435   -1.1916   -1.7512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4673   -2.9109   -1.3160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9339    2.1920    1.0491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0332    3.3957    0.7282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0903    2.1443    0.0206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9623   -0.2671   -0.3248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9171   -1.4765   -0.0089 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  1  0
  8  9  1  0
  7 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
  7 23  1  0
  8 24  1  0
  8 25  1  0
  9 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
1-Phenylpropyl butyric acid	Generator
1-Phenyl-1-propyl butyrate	HMDB
1-Phenylpropyl butanoate	HMDB
a-Ethylbenzyl butyrate	HMDB
alpha-Ethylbenzyl butyrate	HMDB
alpha-Phenylpropyl butyrate	HMDB
Butanoic acid, 1-phenylpropyl ester	HMDB
Butyric acid, alpha-ethylbenzyl ester	HMDB
Ethyl phenyl carbinyl butyrate	HMDB
FEMA 2424	HMDB
1-Phenylpropyl butanoic acid	Generator

Chemical Formula

C₁₃H₁₈O₂

Average Molecular Weight

206.2808

Monoisotopic Molecular Weight

206.13067982

IUPAC Name

1-phenylpropyl butanoate

Traditional Name

1-phenylpropyl butanoate

CAS Registry Number

10031-86-4

SMILES

CCCC(=O)OC(CC)C1=CC=CC=C1

InChI Identifier

InChI=1S/C13H18O2/c1-3-8-13(14)15-12(4-2)11-9-6-5-7-10-11/h5-7,9-10,12H,3-4,8H2,1-2H3

InChI Key

SNUDRKNHOSAKGS-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.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzyloxycarbonyls

Direct Parent

Benzyloxycarbonyls

Alternative Parents

Substituents

Benzyloxycarbonyl
Phenylpropane
Fatty acid ester
Fatty acyl
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: HMDB0036386)
Cell membrane (HMDB: HMDB0036386)

Source

Exogenous

Exogenous (HMDB: HMDB0036386)

Food

Food (HMDB: HMDB0036386)

Process

Not Available

Role

Industrial application

Food and nutrition

Food additive

Flavoring agent

Flavoring Agent (HMDB: HMDB0036386)

Biological role

Nutrient (HMDB: HMDB0036386)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	282.00 °C. @ 760.00 mm Hg	The Good Scents Company Information System
Water Solubility	16.47 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	3.880 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.035 g/L	ALOGPS
logP	3.81	ALOGPS
logP	3.73	ChemAxon
logS	-3.8	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	6	ChemAxon
Refractivity	60.2 m³·mol⁻¹	ChemAxon
Polarizability	23.91 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]+	149.11	31661259
DarkChem	[M-H]-	146.25	31661259
DeepCCS	[M+H]+	145.729	30932474
DeepCCS	[M-H]-	143.219	30932474
DeepCCS	[M-2H]-	178.859	30932474
DeepCCS	[M+Na]+	154.397	30932474
AllCCS	[M+H]+	149.9	32859911
AllCCS	[M+H-H2O]+	145.9	32859911
AllCCS	[M+NH4]+	153.5	32859911
AllCCS	[M+Na]+	154.6	32859911
AllCCS	[M-H]-	152.3	32859911
AllCCS	[M+Na-2H]-	153.1	32859911
AllCCS	[M+HCOO]-	154.0	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
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.	8.53 minutes	32390414
Predicted by Siyang on May 30, 2022	18.2993 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.37 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	26.0 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2615.1 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	619.8 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	235.5 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	377.3 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	371.1 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	798.4 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	806.1 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	88.1 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1579.1 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	551.4 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1624.2 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	524.1 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	434.5 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	466.1 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	491.1 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	9.0 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1-Phenylpropyl butyrate	CCCC(=O)OC(CC)C1=CC=CC=C1	1917.0	Standard polar	33892256
1-Phenylpropyl butyrate	CCCC(=O)OC(CC)C1=CC=CC=C1	1433.9	Standard non polar	33892256
1-Phenylpropyl butyrate	CCCC(=O)OC(CC)C1=CC=CC=C1	1448.4	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Phenylpropyl butyrate GC-MS (Non-derivatized) - 70eV, Positive	splash10-014i-5900000000-006909d129813072084d	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Phenylpropyl butyrate 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 - 1-Phenylpropyl butyrate 10V, Positive-QTOF	splash10-0a4i-6890000000-971a23bce0a1cf0bcdf6	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Phenylpropyl butyrate 20V, Positive-QTOF	splash10-01bi-8910000000-f7d1f3803c1e489a0b0f	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Phenylpropyl butyrate 40V, Positive-QTOF	splash10-00mo-9400000000-4798ea2f6a83e01b6e89	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Phenylpropyl butyrate 10V, Negative-QTOF	splash10-0a4i-2590000000-4ead074d4ad772213d61	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Phenylpropyl butyrate 20V, Negative-QTOF	splash10-052r-6920000000-a03581363f103b88c265	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Phenylpropyl butyrate 40V, Negative-QTOF	splash10-004i-9400000000-4086180eab6e5c7221bc	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Phenylpropyl butyrate 10V, Positive-QTOF	splash10-014i-1910000000-e9a69e1c321a7b4659c9	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Phenylpropyl butyrate 20V, Positive-QTOF	splash10-00kf-9600000000-47a79f253c54a3feb950	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Phenylpropyl butyrate 40V, Positive-QTOF	splash10-00kf-9300000000-156ce79e6d915330db72	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Phenylpropyl butyrate 10V, Negative-QTOF	splash10-052r-9370000000-069be03720f50daa8100	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Phenylpropyl butyrate 20V, Negative-QTOF	splash10-05n0-9200000000-d05011e4e7da3060ca66	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Phenylpropyl butyrate 40V, Negative-QTOF	splash10-05mo-9000000000-874ad942b6883550c1f3	2021-09-24	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

FDB015264

KNApSAcK ID

Not Available

Chemspider ID

55371

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

61447

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1022321

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 1-Phenylpropyl butyrate (HMDB0036386)

MOL for HMDB0036386 (1-Phenylpropyl butyrate)

3D MOL for HMDB0036386 (1-Phenylpropyl butyrate)

3D SDF for HMDB0036386 (1-Phenylpropyl butyrate)

3D-SDF for HMDB0036386 (1-Phenylpropyl butyrate)

PDB for HMDB0036386 (1-Phenylpropyl butyrate)

3D PDB for HMDB0036386 (1-Phenylpropyl butyrate)

SMILES for HMDB0036386 (1-Phenylpropyl butyrate)

INCHI for HMDB0036386 (1-Phenylpropyl butyrate)

Structure for HMDB0036386 (1-Phenylpropyl butyrate)

3D Structure for HMDB0036386 (1-Phenylpropyl butyrate)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

IR Spectra