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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 22:32:27 UTC

Update Date

2022-03-07 02:55:16 UTC

HMDB ID

HMDB0037301

Secondary Accession Numbers

HMDB37301

Metabolite Identification

Common Name

p-Menth-1-en-9-ol acetate

Description

p-Menth-1-en-9-ol acetate belongs to the class of organic compounds known as menthane monoterpenoids. These are monoterpenoids with a structure based on the o-, m-, or p-menthane backbone. P-menthane consists of the cyclohexane ring with a methyl group and a (2-methyl)-propyl group at the 1 and 4 ring position, respectively. The o- and m- menthanes are much rarer, and presumably arise by alkyl migration of p-menthanes. Based on a literature review a small amount of articles have been published on p-Menth-1-en-9-ol acetate.

Structure

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

HMDB0037301
     RDKit          3D
p-Menth-1-en-9-ol acetate
 34 34  0  0  0  0  0  0  0  0999 V2000
    5.2112    1.0038    0.3305 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7199    0.9960    0.2060 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1841    1.6030   -0.7526 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8992    0.3510    1.0975 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5086    0.2881    1.0633 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9558   -0.3480   -0.1656 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4773   -1.7598   -0.2477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5233   -0.2575   -0.2885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0437    1.1498   -0.3259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4736    1.0598   -0.7261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2427    0.1436   -0.1939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6874    0.0349   -0.5834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7126   -0.8032    0.8028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2361   -0.9691    0.8171 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6564    0.1034   -0.1399 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5951    1.8977   -0.2145 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5285    1.0615    1.3832 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0772    1.2909    1.2521 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2036   -0.3307    1.9566 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3765    0.1745   -1.0754 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3374   -2.2846    0.7138 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0449   -2.3188   -1.1067 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5722   -1.6953   -0.4598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8677   -0.7395   -1.2477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0266    1.5997    0.7088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4580    1.8126   -0.9966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8692    1.7671   -1.4676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0554   -0.9897   -0.4087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8170    0.3194   -1.6640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2875    0.7053    0.0697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2035   -1.7879    0.6192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0457   -0.4103    1.8112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7991   -0.5990    1.7741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9986   -2.0686    0.7660 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
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14  8  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  5 18  1  0
  5 19  1  0
  6 20  1  0
  7 21  1  0
  7 22  1  0
  7 23  1  0
  8 24  1  0
  9 25  1  0
  9 26  1  0
 10 27  1  0
 12 28  1  0
 12 29  1  0
 12 30  1  0
 13 31  1  0
 13 32  1  0
 14 33  1  0
 14 34  1  0
M  END

HMDB0037301
     RDKit          3D
p-Menth-1-en-9-ol acetate
 34 34  0  0  0  0  0  0  0  0999 V2000
    5.2112    1.0038    0.3305 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7199    0.9960    0.2060 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1841    1.6030   -0.7526 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8992    0.3510    1.0975 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5086    0.2881    1.0633 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9558   -0.3480   -0.1656 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4773   -1.7598   -0.2477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5233   -0.2575   -0.2885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0437    1.1498   -0.3259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4736    1.0598   -0.7261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2427    0.1436   -0.1939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6874    0.0349   -0.5834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7126   -0.8032    0.8028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2361   -0.9691    0.8171 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6564    0.1034   -0.1399 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5951    1.8977   -0.2145 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5285    1.0615    1.3832 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0772    1.2909    1.2521 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2036   -0.3307    1.9566 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3765    0.1745   -1.0754 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3374   -2.2846    0.7138 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0449   -2.3188   -1.1067 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5722   -1.6953   -0.4598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8677   -0.7395   -1.2477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0266    1.5997    0.7088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4580    1.8126   -0.9966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8692    1.7671   -1.4676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0554   -0.9897   -0.4087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8170    0.3194   -1.6640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2875    0.7053    0.0697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2035   -1.7879    0.6192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0457   -0.4103    1.8112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7991   -0.5990    1.7741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9986   -2.0686    0.7660 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
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14  8  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  5 18  1  0
  5 19  1  0
  6 20  1  0
  7 21  1  0
  7 22  1  0
  7 23  1  0
  8 24  1  0
  9 25  1  0
  9 26  1  0
 10 27  1  0
 12 28  1  0
 12 29  1  0
 12 30  1  0
 13 31  1  0
 13 32  1  0
 14 33  1  0
 14 34  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      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.002  -1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000  -4.620   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       1.334  -3.850   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000  -1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.334  -3.850   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667  -1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       6.668  -3.850   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       5.335  -1.540   0.000  0.00  0.00           O+0
CONECT    1    9                                                            
CONECT    2   10                                                            
CONECT    3   11                                                            
CONECT    4    6    9                                                       
CONECT    5    7    9                                                       
CONECT    6    4   12                                                       
CONECT    7    5   12                                                       
CONECT    8   10   14                                                       
CONECT    9    1    4    5                                                  
CONECT   10    2    8   12                                                  
CONECT   11    3   13   14                                                  
CONECT   12    6    7   10                                                  
CONECT   13   11                                                            
CONECT   14    8   11                                                       
MASTER        0    0    0    0    0    0    0    0   14    0   28    0
END

COMPND    HMDB0037301
HETATM    1  C1  UNL     1       5.211   1.004   0.331  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.720   0.996   0.206  1.00  0.00           C  
HETATM    3  O1  UNL     1       3.184   1.603  -0.753  1.00  0.00           O  
HETATM    4  O2  UNL     1       2.899   0.351   1.097  1.00  0.00           O  
HETATM    5  C3  UNL     1       1.509   0.288   1.063  1.00  0.00           C  
HETATM    6  C4  UNL     1       0.956  -0.348  -0.166  1.00  0.00           C  
HETATM    7  C5  UNL     1       1.477  -1.760  -0.248  1.00  0.00           C  
HETATM    8  C6  UNL     1      -0.523  -0.257  -0.288  1.00  0.00           C  
HETATM    9  C7  UNL     1      -1.044   1.150  -0.326  1.00  0.00           C  
HETATM   10  C8  UNL     1      -2.474   1.060  -0.726  1.00  0.00           C  
HETATM   11  C9  UNL     1      -3.243   0.144  -0.194  1.00  0.00           C  
HETATM   12  C10 UNL     1      -4.687   0.035  -0.583  1.00  0.00           C  
HETATM   13  C11 UNL     1      -2.713  -0.803   0.803  1.00  0.00           C  
HETATM   14  C12 UNL     1      -1.236  -0.969   0.817  1.00  0.00           C  
HETATM   15  H1  UNL     1       5.656   0.103  -0.140  1.00  0.00           H  
HETATM   16  H2  UNL     1       5.595   1.898  -0.215  1.00  0.00           H  
HETATM   17  H3  UNL     1       5.528   1.062   1.383  1.00  0.00           H  
HETATM   18  H4  UNL     1       1.077   1.291   1.252  1.00  0.00           H  
HETATM   19  H5  UNL     1       1.204  -0.331   1.957  1.00  0.00           H  
HETATM   20  H6  UNL     1       1.377   0.175  -1.075  1.00  0.00           H  
HETATM   21  H7  UNL     1       1.337  -2.285   0.714  1.00  0.00           H  
HETATM   22  H8  UNL     1       1.045  -2.319  -1.107  1.00  0.00           H  
HETATM   23  H9  UNL     1       2.572  -1.695  -0.460  1.00  0.00           H  
HETATM   24  H10 UNL     1      -0.868  -0.739  -1.248  1.00  0.00           H  
HETATM   25  H11 UNL     1      -1.027   1.600   0.709  1.00  0.00           H  
HETATM   26  H12 UNL     1      -0.458   1.813  -0.997  1.00  0.00           H  
HETATM   27  H13 UNL     1      -2.869   1.767  -1.468  1.00  0.00           H  
HETATM   28  H14 UNL     1      -5.055  -0.990  -0.409  1.00  0.00           H  
HETATM   29  H15 UNL     1      -4.817   0.319  -1.664  1.00  0.00           H  
HETATM   30  H16 UNL     1      -5.288   0.705   0.070  1.00  0.00           H  
HETATM   31  H17 UNL     1      -3.203  -1.788   0.619  1.00  0.00           H  
HETATM   32  H18 UNL     1      -3.046  -0.410   1.811  1.00  0.00           H  
HETATM   33  H19 UNL     1      -0.799  -0.599   1.774  1.00  0.00           H  
HETATM   34  H20 UNL     1      -0.999  -2.069   0.766  1.00  0.00           H  
CONECT    1    2   15   16   17
CONECT    2    3    3    4
CONECT    4    5
CONECT    5    6   18   19
CONECT    6    7    8   20
CONECT    7   21   22   23
CONECT    8    9   14   24
CONECT    9   10   25   26
CONECT   10   11   11   27
CONECT   11   12   13
CONECT   12   28   29   30
CONECT   13   14   31   32
CONECT   14   33   34
END

HMDB0037301
     RDKit          3D
p-Menth-1-en-9-ol acetate
 34 34  0  0  0  0  0  0  0  0999 V2000
    5.2112    1.0038    0.3305 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7199    0.9960    0.2060 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1841    1.6030   -0.7526 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8992    0.3510    1.0975 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5086    0.2881    1.0633 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9558   -0.3480   -0.1656 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4773   -1.7598   -0.2477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5233   -0.2575   -0.2885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0437    1.1498   -0.3259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4736    1.0598   -0.7261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2427    0.1436   -0.1939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6874    0.0349   -0.5834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7126   -0.8032    0.8028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2361   -0.9691    0.8171 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6564    0.1034   -0.1399 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5951    1.8977   -0.2145 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5285    1.0615    1.3832 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0772    1.2909    1.2521 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2036   -0.3307    1.9566 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3765    0.1745   -1.0754 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3374   -2.2846    0.7138 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0449   -2.3188   -1.1067 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5722   -1.6953   -0.4598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8677   -0.7395   -1.2477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0266    1.5997    0.7088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4580    1.8126   -0.9966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8692    1.7671   -1.4676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0554   -0.9897   -0.4087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8170    0.3194   -1.6640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2875    0.7053    0.0697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2035   -1.7879    0.6192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0457   -0.4103    1.8112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7991   -0.5990    1.7741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9986   -2.0686    0.7660 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
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14  8  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  5 18  1  0
  5 19  1  0
  6 20  1  0
  7 21  1  0
  7 22  1  0
  7 23  1  0
  8 24  1  0
  9 25  1  0
  9 26  1  0
 10 27  1  0
 12 28  1  0
 12 29  1  0
 12 30  1  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
p-Menth-1-en-9-ol acetic acid	Generator
1-P-Menthen-9-yl acetate	HMDB
3-Cyclohexene-1-ethanol, beta,4-dimethyl-, acetate	HMDB
9-Acetoxy-1-P-menthene	HMDB
beta,4-Dimethyl-3-cyclohexene-1-ethyl acetate	HMDB
beta,4-Dimethylcyclohex-3-ene-1-ethyl acetate	HMDB
P-Ment-1-en-9-ol acetate	HMDB
P-Menth-1-en-9-ol, acetate	HMDB
P-Menth-1-en-9-yl acetate	HMDB
2-(4-Methylcyclohex-3-en-1-yl)propyl acetic acid	Generator

Chemical Formula

C₁₂H₂₀O₂

Average Molecular Weight

196.286

Monoisotopic Molecular Weight

196.146329884

IUPAC Name

2-(4-methylcyclohex-3-en-1-yl)propyl acetate

Traditional Name

2-(4-methylcyclohex-3-en-1-yl)propyl acetate

CAS Registry Number

28839-13-6

SMILES

CC(COC(C)=O)C1CCC(C)=CC1

InChI Identifier

InChI=1S/C12H20O2/c1-9-4-6-12(7-5-9)10(2)8-14-11(3)13/h4,10,12H,5-8H2,1-3H3

InChI Key

QUHIXSUMNSRNNP-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as menthane monoterpenoids. These are monoterpenoids with a structure based on the o-, m-, or p-menthane backbone. P-menthane consists of the cyclohexane ring with a methyl group and a (2-methyl)-propyl group at the 1 and 4 ring position, respectively. The o- and m- menthanes are much rarer, and presumably arise by alkyl migration of p-menthanes.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Monoterpenoids

Direct Parent

Menthane monoterpenoids

Alternative Parents

Substituents

P-menthane monoterpenoid
Monocyclic monoterpenoid
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0037301)

Source

Endogenous

Endogenous (HMDB: HMDB0037301)

Plant

Plant (HMDB: HMDB0037301)

Animal

Animal (HMDB: HMDB0037301)

Exogenous

Food

Food (HMDB: HMDB0037301)

Fruit

Citrus

Mandarin orange (Clementine, Tangerine) (FooDB: FOOD00056)

Herb and spice

Herb

Spearmint (FooDB: FOOD00112)

Exogenous (HMDB: HMDB0037301)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0037301)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0037301)

Lipid metabolism pathway (HMDB: HMDB0037301)

Cellular process

Cell signaling (HMDB: HMDB0037301)

Biochemical process

Lipid transport (HMDB: HMDB0037301)

Role

Biological role

Energy source (HMDB: HMDB0037301)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0037301)

Food and nutrition

Food additive

Flavoring agent

Flavoring Agent (HMDB: HMDB0037301)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	228.00 to 232.00 °C. @ 760.00 mm Hg	The Good Scents Company Information System
Water Solubility	8.39 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	3.791 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.18 g/L	ALOGPS
logP	3.75	ALOGPS
logP	2.65	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Basic)	-7	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	4	ChemAxon
Refractivity	57.71 m³·mol⁻¹	ChemAxon
Polarizability	23.34 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]+	147.624	31661259
DarkChem	[M-H]-	142.433	31661259
DeepCCS	[M+H]+	151.107	30932474
DeepCCS	[M-H]-	147.847	30932474
DeepCCS	[M-2H]-	184.472	30932474
DeepCCS	[M+Na]+	160.136	30932474
AllCCS	[M+H]+	145.8	32859911
AllCCS	[M+H-H2O]+	141.8	32859911
AllCCS	[M+NH4]+	149.5	32859911
AllCCS	[M+Na]+	150.6	32859911
AllCCS	[M-H]-	151.1	32859911
AllCCS	[M+Na-2H]-	152.1	32859911
AllCCS	[M+HCOO]-	153.4	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.	7.17 minutes	32390414
Predicted by Siyang on May 30, 2022	16.6918 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.18 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2469.2 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	529.5 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	200.2 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	301.7 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	158.7 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	644.0 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	777.1 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	102.2 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1387.5 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	493.6 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	1405.6 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	443.5 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	398.4 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	392.3 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	494.9 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	22.1 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
p-Menth-1-en-9-ol acetate	CC(COC(C)=O)C1CCC(C)=CC1	1800.5	Standard polar	33892256
p-Menth-1-en-9-ol acetate	CC(COC(C)=O)C1CCC(C)=CC1	1369.2	Standard non polar	33892256
p-Menth-1-en-9-ol acetate	CC(COC(C)=O)C1CCC(C)=CC1	1409.3	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 - p-Menth-1-en-9-ol acetate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0007-9300000000-77226391a1f4c903262b	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - p-Menth-1-en-9-ol acetate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - p-Menth-1-en-9-ol acetate 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 - p-Menth-1-en-9-ol acetate 10V, Positive-QTOF	splash10-000b-1900000000-15e1299913fe80768f05	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - p-Menth-1-en-9-ol acetate 20V, Positive-QTOF	splash10-000i-6900000000-3115e15deed00f73084a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - p-Menth-1-en-9-ol acetate 40V, Positive-QTOF	splash10-014i-9300000000-39c77f567328958b48ab	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - p-Menth-1-en-9-ol acetate 10V, Negative-QTOF	splash10-0002-3900000000-4bbb5094c3e8714b2051	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - p-Menth-1-en-9-ol acetate 20V, Negative-QTOF	splash10-0a4j-9800000000-d9e36816f5f9e4f2a1c2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - p-Menth-1-en-9-ol acetate 40V, Negative-QTOF	splash10-0a4l-9300000000-ad29f1522656256105df	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - p-Menth-1-en-9-ol acetate 10V, Positive-QTOF	splash10-000i-7900000000-7b9ad2effce08adc64c2	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - p-Menth-1-en-9-ol acetate 20V, Positive-QTOF	splash10-0005-9200000000-73f649ff73e15ff07bc4	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - p-Menth-1-en-9-ol acetate 40V, Positive-QTOF	splash10-0006-9000000000-cdb943a724e15889f9cf	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - p-Menth-1-en-9-ol acetate 10V, Negative-QTOF	splash10-052r-4900000000-108bf8b47a6ac42a6d0b	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - p-Menth-1-en-9-ol acetate 20V, Negative-QTOF	splash10-00di-2900000000-c42ff485c2f207bb00cd	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - p-Menth-1-en-9-ol acetate 40V, Negative-QTOF	splash10-0abc-5900000000-1b303df8c4574e5bf8d3	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
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

FDB016320

KNApSAcK ID

Not Available

Chemspider ID

459499

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

527144

PDB ID

Not Available

ChEBI ID

172039

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1036841

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for p-Menth-1-en-9-ol acetate (HMDB0037301)

MOL for HMDB0037301 (p-Menth-1-en-9-ol acetate)

3D MOL for HMDB0037301 (p-Menth-1-en-9-ol acetate)

3D SDF for HMDB0037301 (p-Menth-1-en-9-ol acetate)

3D-SDF for HMDB0037301 (p-Menth-1-en-9-ol acetate)

PDB for HMDB0037301 (p-Menth-1-en-9-ol acetate)

3D PDB for HMDB0037301 (p-Menth-1-en-9-ol acetate)

SMILES for HMDB0037301 (p-Menth-1-en-9-ol acetate)

INCHI for HMDB0037301 (p-Menth-1-en-9-ol acetate)

Structure for HMDB0037301 (p-Menth-1-en-9-ol acetate)

3D Structure for HMDB0037301 (p-Menth-1-en-9-ol acetate)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra