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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 19:16:21 UTC

Update Date

2023-02-21 17:24:13 UTC

HMDB ID

HMDB0034427

Secondary Accession Numbers

HMDB34427

Metabolite Identification

Common Name

Cyclohexyl butanoate

Description

Cyclohexyl butanoate belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Based on a literature review a small amount of articles have been published on Cyclohexyl butanoate.

Structure

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

HMDB0034427
     RDKit          3D
Cyclohexyl butanoate
 30 30  0  0  0  0  0  0  0  0999 V2000
    5.1290   -0.2285   -0.2789 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8902    0.1144    0.5586 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7074   -0.1848   -0.3359 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4133    0.1010    0.3444 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4049    0.5373    1.5240 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2114   -0.0964   -0.2762 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0501    0.1726    0.3609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7681   -1.1117    0.4761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2373   -1.0479    0.6478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9069    0.1432    0.0695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0811    0.8865   -0.9344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7209    1.2340   -0.4261 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9045   -0.0524   -1.3415 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2645   -1.3277   -0.1539 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0186    0.3133    0.0922 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9316   -0.4914    1.4607 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9800    1.1883    0.7894 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8254    0.4547   -1.2346 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6845   -1.2441   -0.6415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8151    0.5457    1.3871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5056   -1.7642   -0.4079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3460   -1.6695    1.3582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6808   -1.9612    0.1576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5512   -1.1483    1.7266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8672   -0.1398   -0.4545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2453    0.8510    0.8776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0183    0.3257   -1.8832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6243    1.8536   -1.1446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1153    1.5789   -1.3158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8321    2.1677    0.1944 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
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12  7  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  2 17  1  0
  3 18  1  0
  3 19  1  0
  7 20  1  0
  8 21  1  0
  8 22  1  0
  9 23  1  0
  9 24  1  0
 10 25  1  0
 10 26  1  0
 11 27  1  0
 11 28  1  0
 12 29  1  0
 12 30  1  0
M  END

HMDB0034427
     RDKit          3D
Cyclohexyl butanoate
 30 30  0  0  0  0  0  0  0  0999 V2000
    5.1290   -0.2285   -0.2789 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8902    0.1144    0.5586 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7074   -0.1848   -0.3359 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4133    0.1010    0.3444 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4049    0.5373    1.5240 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2114   -0.0964   -0.2762 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0501    0.1726    0.3609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7681   -1.1117    0.4761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2373   -1.0479    0.6478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9069    0.1432    0.0695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0811    0.8865   -0.9344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7209    1.2340   -0.4261 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9045   -0.0524   -1.3415 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2645   -1.3277   -0.1539 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0186    0.3133    0.0922 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9316   -0.4914    1.4607 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9800    1.1883    0.7894 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8254    0.4547   -1.2346 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6845   -1.2441   -0.6415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8151    0.5457    1.3871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5056   -1.7642   -0.4079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3460   -1.6695    1.3582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6808   -1.9612    0.1576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5512   -1.1483    1.7266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8672   -0.1398   -0.4545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2453    0.8510    0.8776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0183    0.3257   -1.8832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6243    1.8536   -1.1446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1153    1.5789   -1.3158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8321    2.1677    0.1944 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
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12  7  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  2 17  1  0
  3 18  1  0
  3 19  1  0
  7 20  1  0
  8 21  1  0
  8 22  1  0
  9 23  1  0
  9 24  1  0
 10 25  1  0
 10 26  1  0
 11 27  1  0
 11 28  1  0
 12 29  1  0
 12 30  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       4.001   3.850   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.003   2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.003   3.850   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.669   4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       6.668   2.310   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       8.002   4.620   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    6                                                       
CONECT    3    4    5                                                       
CONECT    4    3    7                                                       
CONECT    5    3    8                                                       
CONECT    6    2   10                                                       
CONECT    7    4    9                                                       
CONECT    8    5    9                                                       
CONECT    9    7    8   12                                                  
CONECT   10    6   11   12                                                  
CONECT   11   10                                                            
CONECT   12    9   10                                                       
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END

COMPND    HMDB0034427
HETATM    1  C1  UNL     1       5.129  -0.229  -0.279  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.890   0.114   0.559  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.707  -0.185  -0.336  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.413   0.101   0.344  1.00  0.00           C  
HETATM    5  O1  UNL     1       1.405   0.537   1.524  1.00  0.00           O  
HETATM    6  O2  UNL     1       0.211  -0.096  -0.276  1.00  0.00           O  
HETATM    7  C5  UNL     1      -1.050   0.173   0.361  1.00  0.00           C  
HETATM    8  C6  UNL     1      -1.768  -1.112   0.476  1.00  0.00           C  
HETATM    9  C7  UNL     1      -3.237  -1.048   0.648  1.00  0.00           C  
HETATM   10  C8  UNL     1      -3.907   0.143   0.070  1.00  0.00           C  
HETATM   11  C9  UNL     1      -3.081   0.887  -0.934  1.00  0.00           C  
HETATM   12  C10 UNL     1      -1.721   1.234  -0.426  1.00  0.00           C  
HETATM   13  H1  UNL     1       4.904  -0.052  -1.341  1.00  0.00           H  
HETATM   14  H2  UNL     1       5.265  -1.328  -0.154  1.00  0.00           H  
HETATM   15  H3  UNL     1       6.019   0.313   0.092  1.00  0.00           H  
HETATM   16  H4  UNL     1       3.932  -0.491   1.461  1.00  0.00           H  
HETATM   17  H5  UNL     1       3.980   1.188   0.789  1.00  0.00           H  
HETATM   18  H6  UNL     1       2.825   0.455  -1.235  1.00  0.00           H  
HETATM   19  H7  UNL     1       2.684  -1.244  -0.642  1.00  0.00           H  
HETATM   20  H8  UNL     1      -0.815   0.546   1.387  1.00  0.00           H  
HETATM   21  H9  UNL     1      -1.506  -1.764  -0.408  1.00  0.00           H  
HETATM   22  H10 UNL     1      -1.346  -1.670   1.358  1.00  0.00           H  
HETATM   23  H11 UNL     1      -3.681  -1.961   0.158  1.00  0.00           H  
HETATM   24  H12 UNL     1      -3.551  -1.148   1.727  1.00  0.00           H  
HETATM   25  H13 UNL     1      -4.867  -0.140  -0.454  1.00  0.00           H  
HETATM   26  H14 UNL     1      -4.245   0.851   0.878  1.00  0.00           H  
HETATM   27  H15 UNL     1      -3.018   0.326  -1.883  1.00  0.00           H  
HETATM   28  H16 UNL     1      -3.624   1.854  -1.145  1.00  0.00           H  
HETATM   29  H17 UNL     1      -1.115   1.579  -1.316  1.00  0.00           H  
HETATM   30  H18 UNL     1      -1.832   2.168   0.194  1.00  0.00           H  
CONECT    1    2   13   14   15
CONECT    2    3   16   17
CONECT    3    4   18   19
CONECT    4    5    5    6
CONECT    6    7
CONECT    7    8   12   20
CONECT    8    9   21   22
CONECT    9   10   23   24
CONECT   10   11   25   26
CONECT   11   12   27   28
CONECT   12   29   30
END

HMDB0034427
     RDKit          3D
Cyclohexyl butanoate
 30 30  0  0  0  0  0  0  0  0999 V2000
    5.1290   -0.2285   -0.2789 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8902    0.1144    0.5586 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7074   -0.1848   -0.3359 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4133    0.1010    0.3444 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4049    0.5373    1.5240 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2114   -0.0964   -0.2762 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0501    0.1726    0.3609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7681   -1.1117    0.4761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2373   -1.0479    0.6478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9069    0.1432    0.0695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0811    0.8865   -0.9344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7209    1.2340   -0.4261 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9045   -0.0524   -1.3415 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2645   -1.3277   -0.1539 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0186    0.3133    0.0922 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9316   -0.4914    1.4607 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9800    1.1883    0.7894 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8254    0.4547   -1.2346 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6845   -1.2441   -0.6415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8151    0.5457    1.3871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5056   -1.7642   -0.4079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3460   -1.6695    1.3582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6808   -1.9612    0.1576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5512   -1.1483    1.7266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8672   -0.1398   -0.4545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2453    0.8510    0.8776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0183    0.3257   -1.8832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6243    1.8536   -1.1446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1153    1.5789   -1.3158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8321    2.1677    0.1944 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
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12  7  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  2 17  1  0
  3 18  1  0
  3 19  1  0
  7 20  1  0
  8 21  1  0
  8 22  1  0
  9 23  1  0
  9 24  1  0
 10 25  1  0
 10 26  1  0
 11 27  1  0
 11 28  1  0
 12 29  1  0
 12 30  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Cyclohexyl butanoic acid	Generator
Butanoic acid, cyclohexyl ester	HMDB
Butyric acid, cyclohexyl ester	HMDB
Cyclohexanol butanoate	HMDB
Cyclohexanyl butyrate	HMDB
Cyclohexyl butyrate	HMDB
Cyclohexyl N-butyrate	HMDB
Cyclohexyl-N-butyrate	HMDB
FEMA 2351	HMDB
N-Butyric acid cyclohexyl ester	HMDB

Chemical Formula

C₁₀H₁₈O₂

Average Molecular Weight

170.2487

Monoisotopic Molecular Weight

170.13067982

IUPAC Name

cyclohexyl butanoate

Traditional Name

cyclohexyl butanoate

CAS Registry Number

1551-44-6

SMILES

CCCC(=O)OC1CCCCC1

InChI Identifier

InChI=1S/C10H18O2/c1-2-6-10(11)12-9-7-4-3-5-8-9/h9H,2-8H2,1H3

InChI Key

VZHUBBUZNIULNM-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acid esters

Direct Parent

Fatty acid esters

Alternative Parents

Substituents

Fatty acid ester
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

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0034427)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0034427)

Source

Endogenous

Endogenous (HMDB: HMDB0034427)

Animal

Animal (HMDB: HMDB0034427)

Exogenous

Food

Food (HMDB: HMDB0034427)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0034427)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0034427)

Lipid metabolism pathway (HMDB: HMDB0034427)

Cellular process

Cell signaling (HMDB: HMDB0034427)

Biochemical process

Lipid transport (HMDB: HMDB0034427)

Role

Biological role

Energy source (HMDB: HMDB0034427)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0034427)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	212.00 °C. @ 760.00 mm Hg	The Good Scents Company Information System
Water Solubility	0	The Good Scents Company Information System
LogP	3.267 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.28 g/L	ALOGPS
logP	3.04	ALOGPS
logP	2.87	ChemAxon
logS	-2.8	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	47.65 m³·mol⁻¹	ChemAxon
Polarizability	20.2 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]+	138.663	31661259
DarkChem	[M-H]-	138.001	31661259
DeepCCS	[M+H]+	143.742	30932474
DeepCCS	[M-H]-	140.602	30932474
DeepCCS	[M-2H]-	177.34	30932474
DeepCCS	[M+Na]+	152.732	30932474
AllCCS	[M+H]+	141.5	32859911
AllCCS	[M+H-H2O]+	137.5	32859911
AllCCS	[M+NH4]+	145.2	32859911
AllCCS	[M+Na]+	146.3	32859911
AllCCS	[M-H]-	141.6	32859911
AllCCS	[M+Na-2H]-	143.0	32859911
AllCCS	[M+HCOO]-	144.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Cyclohexyl butanoate	CCCC(=O)OC1CCCCC1	1547.7	Standard polar	33892256
Cyclohexyl butanoate	CCCC(=O)OC1CCCCC1	1235.0	Standard non polar	33892256
Cyclohexyl butanoate	CCCC(=O)OC1CCCCC1	1231.7	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - Cyclohexyl butanoate EI-B (Non-derivatized)	splash10-008l-9000000000-d3da9d578d4b3ffd657f	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Cyclohexyl butanoate EI-B (Non-derivatized)	splash10-007x-9000000000-14210e7987483ed12284	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Cyclohexyl butanoate EI-B (Non-derivatized)	splash10-008i-9000000000-b7e7f9b829c5922b3648	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Cyclohexyl butanoate EI-B (Non-derivatized)	splash10-008l-9000000000-d3da9d578d4b3ffd657f	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Cyclohexyl butanoate EI-B (Non-derivatized)	splash10-007x-9000000000-14210e7987483ed12284	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Cyclohexyl butanoate EI-B (Non-derivatized)	splash10-008i-9000000000-b7e7f9b829c5922b3648	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyclohexyl butanoate GC-MS (Non-derivatized) - 70eV, Positive	splash10-008c-9100000000-c0e7bade1cfd4dd14b00	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyclohexyl butanoate 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 - Cyclohexyl butanoate 10V, Positive-QTOF	splash10-00di-6900000000-3b913848df0857420d2d	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclohexyl butanoate 20V, Positive-QTOF	splash10-0ul0-9300000000-4dfab225507f3e06e23b	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclohexyl butanoate 40V, Positive-QTOF	splash10-052f-9000000000-1ecc2ac1e5181b2becc5	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclohexyl butanoate 10V, Negative-QTOF	splash10-014i-6900000000-5b325ffc81704930d0e6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclohexyl butanoate 20V, Negative-QTOF	splash10-00kb-9200000000-0c8fc855eef68f61625e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclohexyl butanoate 40V, Negative-QTOF	splash10-0002-9000000000-cb1a6cc7f8d42dd837d6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclohexyl butanoate 10V, Positive-QTOF	splash10-001i-9000000000-b3bb95e47d701f356c94	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclohexyl butanoate 20V, Positive-QTOF	splash10-000x-9000000000-510f69010efa9aef7d79	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclohexyl butanoate 40V, Positive-QTOF	splash10-001l-9000000000-cdf2a9a476daa4307475	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclohexyl butanoate 10V, Negative-QTOF	splash10-0002-9100000000-5c9442cf81d189de1adb	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclohexyl butanoate 20V, Negative-QTOF	splash10-0002-9000000000-abd458288d2de8b4ba69	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclohexyl butanoate 40V, Negative-QTOF	splash10-0002-9000000000-dc0222aba3835b8617f2	2021-09-25	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

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

FDB012825

KNApSAcK ID

Not Available

Chemspider ID

213165

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

243783

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1017411

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 Cyclohexyl butanoate (HMDB0034427)

MOL for HMDB0034427 (Cyclohexyl butanoate)

3D MOL for HMDB0034427 (Cyclohexyl butanoate)

3D SDF for HMDB0034427 (Cyclohexyl butanoate)

3D-SDF for HMDB0034427 (Cyclohexyl butanoate)

PDB for HMDB0034427 (Cyclohexyl butanoate)

3D PDB for HMDB0034427 (Cyclohexyl butanoate)

SMILES for HMDB0034427 (Cyclohexyl butanoate)

INCHI for HMDB0034427 (Cyclohexyl butanoate)

Structure for HMDB0034427 (Cyclohexyl butanoate)

3D Structure for HMDB0034427 (Cyclohexyl butanoate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

IR Spectra