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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:09:18 UTC

Update Date

2023-02-21 17:28:25 UTC

HMDB ID

HMDB0040595

Secondary Accession Numbers

HMDB40595

Metabolite Identification

Common Name

Allyl cyclohexylacetate

Description

Allyl cyclohexylacetate belongs to the class of organic compounds known as carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group). Allyl cyclohexylacetate is a sweet, apricot, and fruity tasting compound. Based on a literature review very few articles have been published on Allyl cyclohexylacetate.

Structure

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

HMDB0040595
     RDKit          3D
Allyl cyclohexylacetate
 31 31  0  0  0  0  0  0  0  0999 V2000
    4.3576    1.2156    0.9155 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9437   -0.0053    1.2081 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8434   -1.0384    0.1481 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5307   -1.5334    0.0033 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4478   -0.6993   -0.3001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7111    0.5222   -0.4308 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0677   -1.1983   -0.4605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9288   -0.5494    0.4454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2910   -1.1698    0.1418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0492   -0.2245   -0.7957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4959    0.9503    0.0086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3101    1.5129    0.7365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0084    0.9218    0.2311 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6285    1.4538   -0.1343 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4571    2.0161    1.6157 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6840   -0.2288    2.2232 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4648   -1.9353    0.4436 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3007   -0.6914   -0.8079 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0220   -2.3120   -0.4039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2422   -0.9575   -1.5213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7431   -0.7997    1.5282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9103   -1.3133    1.0289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1733   -2.1171   -0.4328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9071   -0.7522   -1.2728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4086    0.0984   -1.6442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9525    1.7197   -0.6807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3160    0.6470    0.6819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2762    2.6018    0.5558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3754    1.2886    1.8250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8686    1.1471   -0.8387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2023    1.4304    0.8157 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13  8  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  3 17  1  0
  3 18  1  0
  7 19  1  0
  7 20  1  0
  8 21  1  0
  9 22  1  0
  9 23  1  0
 10 24  1  0
 10 25  1  0
 11 26  1  0
 11 27  1  0
 12 28  1  0
 12 29  1  0
 13 30  1  0
 13 31  1  0
M  END

HMDB0040595
     RDKit          3D
Allyl cyclohexylacetate
 31 31  0  0  0  0  0  0  0  0999 V2000
    4.3576    1.2156    0.9155 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9437   -0.0053    1.2081 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8434   -1.0384    0.1481 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5307   -1.5334    0.0033 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4478   -0.6993   -0.3001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7111    0.5222   -0.4308 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0677   -1.1983   -0.4605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9288   -0.5494    0.4454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2910   -1.1698    0.1418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0492   -0.2245   -0.7957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4959    0.9503    0.0086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3101    1.5129    0.7365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0084    0.9218    0.2311 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6285    1.4538   -0.1343 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4571    2.0161    1.6157 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6840   -0.2288    2.2232 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4648   -1.9353    0.4436 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3007   -0.6914   -0.8079 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0220   -2.3120   -0.4039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2422   -0.9575   -1.5213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7431   -0.7997    1.5282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9103   -1.3133    1.0289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1733   -2.1171   -0.4328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9071   -0.7522   -1.2728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4086    0.0984   -1.6442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9525    1.7197   -0.6807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3160    0.6470    0.6819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2762    2.6018    0.5558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3754    1.2886    1.8250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8686    1.1471   -0.8387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2023    1.4304    0.8157 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13  8  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  3 17  1  0
  3 18  1  0
  7 19  1  0
  7 20  1  0
  8 21  1  0
  9 22  1  0
  9 23  1  0
 10 24  1  0
 10 25  1  0
 11 26  1  0
 11 27  1  0
 12 28  1  0
 12 29  1  0
 13 30  1  0
 13 31  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       5.335   6.160   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.668   6.930   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      16.004   4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      16.004   6.160   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      14.671   3.850   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      14.671   6.930   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      13.337   4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.003   6.930   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      13.337   6.160   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.669   6.160   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      10.669   4.620   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       9.336   6.930   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    8                                                       
CONECT    3    4    5                                                       
CONECT    4    3    6                                                       
CONECT    5    3    7                                                       
CONECT    6    4   10                                                       
CONECT    7    5   10                                                       
CONECT    8    2   13                                                       
CONECT    9   10   11                                                       
CONECT   10    6    7    9                                                  
CONECT   11    9   12   13                                                  
CONECT   12   11                                                            
CONECT   13    8   11                                                       
MASTER        0    0    0    0    0    0    0    0   13    0   26    0
END

COMPND    HMDB0040595
HETATM    1  C1  UNL     1       4.358   1.216   0.915  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.944  -0.005   1.208  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.843  -1.038   0.148  1.00  0.00           C  
HETATM    4  O1  UNL     1       2.531  -1.533   0.003  1.00  0.00           O  
HETATM    5  C4  UNL     1       1.448  -0.699  -0.300  1.00  0.00           C  
HETATM    6  O2  UNL     1       1.711   0.522  -0.431  1.00  0.00           O  
HETATM    7  C5  UNL     1       0.068  -1.198  -0.461  1.00  0.00           C  
HETATM    8  C6  UNL     1      -0.929  -0.549   0.445  1.00  0.00           C  
HETATM    9  C7  UNL     1      -2.291  -1.170   0.142  1.00  0.00           C  
HETATM   10  C8  UNL     1      -3.049  -0.225  -0.796  1.00  0.00           C  
HETATM   11  C9  UNL     1      -3.496   0.950   0.009  1.00  0.00           C  
HETATM   12  C10 UNL     1      -2.310   1.513   0.737  1.00  0.00           C  
HETATM   13  C11 UNL     1      -1.008   0.922   0.231  1.00  0.00           C  
HETATM   14  H1  UNL     1       4.629   1.454  -0.134  1.00  0.00           H  
HETATM   15  H2  UNL     1       4.457   2.016   1.616  1.00  0.00           H  
HETATM   16  H3  UNL     1       3.684  -0.229   2.223  1.00  0.00           H  
HETATM   17  H4  UNL     1       4.465  -1.935   0.444  1.00  0.00           H  
HETATM   18  H5  UNL     1       4.301  -0.691  -0.808  1.00  0.00           H  
HETATM   19  H6  UNL     1       0.022  -2.312  -0.404  1.00  0.00           H  
HETATM   20  H7  UNL     1      -0.242  -0.957  -1.521  1.00  0.00           H  
HETATM   21  H8  UNL     1      -0.743  -0.800   1.528  1.00  0.00           H  
HETATM   22  H9  UNL     1      -2.910  -1.313   1.029  1.00  0.00           H  
HETATM   23  H10 UNL     1      -2.173  -2.117  -0.433  1.00  0.00           H  
HETATM   24  H11 UNL     1      -3.907  -0.752  -1.273  1.00  0.00           H  
HETATM   25  H12 UNL     1      -2.409   0.098  -1.644  1.00  0.00           H  
HETATM   26  H13 UNL     1      -3.952   1.720  -0.681  1.00  0.00           H  
HETATM   27  H14 UNL     1      -4.316   0.647   0.682  1.00  0.00           H  
HETATM   28  H15 UNL     1      -2.276   2.602   0.556  1.00  0.00           H  
HETATM   29  H16 UNL     1      -2.375   1.289   1.825  1.00  0.00           H  
HETATM   30  H17 UNL     1      -0.869   1.147  -0.839  1.00  0.00           H  
HETATM   31  H18 UNL     1      -0.202   1.430   0.816  1.00  0.00           H  
CONECT    1    2    2   14   15
CONECT    2    3   16
CONECT    3    4   17   18
CONECT    4    5
CONECT    5    6    6    7
CONECT    7    8   19   20
CONECT    8    9   13   21
CONECT    9   10   22   23
CONECT   10   11   24   25
CONECT   11   12   26   27
CONECT   12   13   28   29
CONECT   13   30   31
END

HMDB0040595
     RDKit          3D
Allyl cyclohexylacetate
 31 31  0  0  0  0  0  0  0  0999 V2000
    4.3576    1.2156    0.9155 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9437   -0.0053    1.2081 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8434   -1.0384    0.1481 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5307   -1.5334    0.0033 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4478   -0.6993   -0.3001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7111    0.5222   -0.4308 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0677   -1.1983   -0.4605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9288   -0.5494    0.4454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2910   -1.1698    0.1418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0492   -0.2245   -0.7957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4959    0.9503    0.0086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3101    1.5129    0.7365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0084    0.9218    0.2311 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6285    1.4538   -0.1343 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4571    2.0161    1.6157 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6840   -0.2288    2.2232 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4648   -1.9353    0.4436 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3007   -0.6914   -0.8079 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0220   -2.3120   -0.4039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2422   -0.9575   -1.5213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7431   -0.7997    1.5282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9103   -1.3133    1.0289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1733   -2.1171   -0.4328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9071   -0.7522   -1.2728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4086    0.0984   -1.6442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9525    1.7197   -0.6807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3160    0.6470    0.6819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2762    2.6018    0.5558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3754    1.2886    1.8250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8686    1.1471   -0.8387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2023    1.4304    0.8157 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13  8  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  3 17  1  0
  3 18  1  0
  7 19  1  0
  7 20  1  0
  8 21  1  0
  9 22  1  0
  9 23  1  0
 10 24  1  0
 10 25  1  0
 11 26  1  0
 11 27  1  0
 12 28  1  0
 12 29  1  0
 13 30  1  0
 13 31  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Allyl cyclohexylacetic acid	Generator
1,3,4-Thiadiazol-2-amine	HMDB
1,3,4-Thiadiazole, 2-amino	HMDB
1,3,4-Thiadiazole-2-ylamine	HMDB
2-amino-1,3,4-Thiadiazole	HMDB
2-amino-1-Thia-3,4-diazole	HMDB
2-Aminothiadiazole	HMDB
a-Tda	HMDB
ADTA	HMDB
Aminothiadazole	HMDB
Aminothiadiazole	HMDB
ATDA	HMDB
FEMA 2023	HMDB
Prop-2-en-1-yl 2-cyclohexylacetic acid	Generator

Chemical Formula

C₁₁H₁₈O₂

Average Molecular Weight

182.2594

Monoisotopic Molecular Weight

182.13067982

IUPAC Name

prop-2-en-1-yl 2-cyclohexylacetate

Traditional Name

prop-2-en-1-yl 2-cyclohexylacetate

CAS Registry Number

4728-82-9

SMILES

C=CCOC(=O)CC1CCCCC1

InChI Identifier

InChI=1S/C11H18O2/c1-2-8-13-11(12)9-10-6-4-3-5-7-10/h2,10H,1,3-9H2

InChI Key

UECFOOSFSUDPOR-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group).

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Carboxylic acid derivatives

Direct Parent

Carboxylic acid esters

Alternative Parents

Substituents

Carboxylic acid ester
Monocarboxylic acid or derivatives
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Organoleptic effect

Taste

Sweet

Odor

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0040595)
Cell membrane (HMDB: HMDB0040595)

Source

Exogenous

Food

Food (HMDB: HMDB0040595)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0040595)

Industrial application

Food and nutrition

Food additive

Flavoring agent

Flavoring Agent (HMDB: HMDB0040595)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	60.00 to 63.00 °C. @ 1.00 mm Hg	The Good Scents Company Information System
Water Solubility	21.44 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	3.585 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.04 g/L	ALOGPS
logP	3.56	ALOGPS
logP	2.96	ChemAxon
logS	-3.7	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	5	ChemAxon
Refractivity	52.35 m³·mol⁻¹	ChemAxon
Polarizability	21.13 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]+	142.336	31661259
DarkChem	[M-H]-	138.315	31661259
DeepCCS	[M+H]+	147.598	30932474
DeepCCS	[M-H]-	144.835	30932474
DeepCCS	[M-2H]-	180.927	30932474
DeepCCS	[M+Na]+	156.448	30932474
AllCCS	[M+H]+	143.1	32859911
AllCCS	[M+H-H2O]+	139.1	32859911
AllCCS	[M+NH4]+	146.8	32859911
AllCCS	[M+Na]+	147.9	32859911
AllCCS	[M-H]-	146.1	32859911
AllCCS	[M+Na-2H]-	147.2	32859911
AllCCS	[M+HCOO]-	148.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Allyl cyclohexylacetate	C=CCOC(=O)CC1CCCCC1	1710.5	Standard polar	33892256
Allyl cyclohexylacetate	C=CCOC(=O)CC1CCCCC1	1312.1	Standard non polar	33892256
Allyl cyclohexylacetate	C=CCOC(=O)CC1CCCCC1	1338.3	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - Allyl cyclohexylacetate EI-B (Non-derivatized)	splash10-0k96-9100000000-a884ffab5fd7582cb8c7	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Allyl cyclohexylacetate EI-B (Non-derivatized)	splash10-0k96-9100000000-a884ffab5fd7582cb8c7	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Allyl cyclohexylacetate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0005-9200000000-ece326d9be65535755dc	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Allyl cyclohexylacetate 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 - Allyl cyclohexylacetate 10V, Positive-QTOF	splash10-001l-6900000000-89b1ce2221d5c2ef018b	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Allyl cyclohexylacetate 20V, Positive-QTOF	splash10-0006-9200000000-7c8b416888098d169f1b	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Allyl cyclohexylacetate 40V, Positive-QTOF	splash10-0006-9000000000-835c8455d546dddcc212	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Allyl cyclohexylacetate 10V, Negative-QTOF	splash10-0089-2900000000-08c229149fa84f6493c8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Allyl cyclohexylacetate 20V, Negative-QTOF	splash10-006x-5900000000-229db056ab376fc6112a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Allyl cyclohexylacetate 40V, Negative-QTOF	splash10-05a7-9300000000-00f68cab18fda3e4f489	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Allyl cyclohexylacetate 10V, Positive-QTOF	splash10-001i-9400000000-7947a66bdc1f6ed5e51a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Allyl cyclohexylacetate 20V, Positive-QTOF	splash10-000x-9200000000-1c7893db359ff95d615b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Allyl cyclohexylacetate 40V, Positive-QTOF	splash10-055b-9100000000-d7971e4b3830aaa5f0fb	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Allyl cyclohexylacetate 10V, Negative-QTOF	splash10-001i-0900000000-915b5d957110a3fb33e6	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Allyl cyclohexylacetate 20V, Negative-QTOF	splash10-000x-9800000000-1aef540128726b26f897	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Allyl cyclohexylacetate 40V, Negative-QTOF	splash10-002f-9000000000-bab1bdd4b5f30f0134ea	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

FDB020381

KNApSAcK ID

Not Available

Chemspider ID

10774173

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

22034852

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1002541

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 Allyl cyclohexylacetate (HMDB0040595)

MOL for HMDB0040595 (Allyl cyclohexylacetate)

3D MOL for HMDB0040595 (Allyl cyclohexylacetate)

3D SDF for HMDB0040595 (Allyl cyclohexylacetate)

3D-SDF for HMDB0040595 (Allyl cyclohexylacetate)

PDB for HMDB0040595 (Allyl cyclohexylacetate)

3D PDB for HMDB0040595 (Allyl cyclohexylacetate)

SMILES for HMDB0040595 (Allyl cyclohexylacetate)

INCHI for HMDB0040595 (Allyl cyclohexylacetate)

Structure for HMDB0040595 (Allyl cyclohexylacetate)

3D Structure for HMDB0040595 (Allyl cyclohexylacetate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

IR Spectra