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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:42:36 UTC

Update Date

2023-02-21 17:20:28 UTC

HMDB ID

HMDB0031362

Secondary Accession Numbers

HMDB31362

Metabolite Identification

Common Name

Cyclohexylethyl acetate

Description

Cyclohexylethyl acetate 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). Cyclohexylethyl acetate is a green, mint, and plant tasting compound. Based on a literature review very few articles have been published on Cyclohexylethyl acetate.

Structure

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

HMDB0031362
     RDKit          3D
Cyclohexylethyl acetate
 30 30  0  0  0  0  0  0  0  0999 V2000
    4.3876   -0.2232   -0.8466 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5521   -0.1781    0.3831 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9992   -0.6831    1.4449 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2902    0.3990    0.4201 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5332    0.4101    1.6406 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2144    1.0753    1.4576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6605    0.4177    0.4315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9608    1.2211    0.3727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6997    0.7071   -0.8468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0591   -0.7400   -0.5650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7662   -1.5573   -0.4521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0159   -0.9928    0.7397 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1043   -1.0820   -1.4788 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4500   -0.3152   -0.5397 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3294    0.7495   -1.4062 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1332    1.0234    2.3445 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4731   -0.6064    2.0524 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3850    2.1184    1.1335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2948    1.1262    2.4404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2015    0.4821   -0.5695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6881    2.2797    0.2912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5090    1.0018    1.3027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9953    0.7770   -1.6951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6518    1.2514   -1.0240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5433   -0.7980    0.4371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7069   -1.1265   -1.3529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0420   -2.6194   -0.2899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2044   -1.4276   -1.3922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1269   -1.6395    0.9029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7256   -1.0508    1.6034 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
  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
  5 16  1  0
  5 17  1  0
  6 18  1  0
  6 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

HMDB0031362
     RDKit          3D
Cyclohexylethyl acetate
 30 30  0  0  0  0  0  0  0  0999 V2000
    4.3876   -0.2232   -0.8466 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5521   -0.1781    0.3831 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9992   -0.6831    1.4449 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2902    0.3990    0.4201 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5332    0.4101    1.6406 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2144    1.0753    1.4576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6605    0.4177    0.4315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9608    1.2211    0.3727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6997    0.7071   -0.8468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0591   -0.7400   -0.5650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7662   -1.5573   -0.4521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0159   -0.9928    0.7397 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1043   -1.0820   -1.4788 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4500   -0.3152   -0.5397 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3294    0.7495   -1.4062 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1332    1.0234    2.3445 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4731   -0.6064    2.0524 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3850    2.1184    1.1335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2948    1.1262    2.4404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2015    0.4821   -0.5695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6881    2.2797    0.2912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5090    1.0018    1.3027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9953    0.7770   -1.6951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6518    1.2514   -1.0240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5433   -0.7980    0.4371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7069   -1.1265   -1.3529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0420   -2.6194   -0.2899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2044   -1.4276   -1.3922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1269   -1.6395    0.9029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7256   -1.0508    1.6034 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
  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
  5 16  1  0
  5 17  1  0
  6 18  1  0
  6 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       8.002   3.080   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334   5.390   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   3.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334   5.390   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667   3.080   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       6.668   5.390   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       5.335   3.080   0.000  0.00  0.00           O+0
CONECT    1    9                                                            
CONECT    2    3    4                                                       
CONECT    3    2    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3   10                                                       
CONECT    6    4   10                                                       
CONECT    7    8   10                                                       
CONECT    8    7   12                                                       
CONECT    9    1   11   12                                                  
CONECT   10    5    6    7                                                  
CONECT   11    9                                                            
CONECT   12    8    9                                                       
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END

COMPND    HMDB0031362
HETATM    1  C1  UNL     1       4.388  -0.223  -0.847  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.552  -0.178   0.383  1.00  0.00           C  
HETATM    3  O1  UNL     1       3.999  -0.683   1.445  1.00  0.00           O  
HETATM    4  O2  UNL     1       2.290   0.399   0.420  1.00  0.00           O  
HETATM    5  C3  UNL     1       1.533   0.410   1.641  1.00  0.00           C  
HETATM    6  C4  UNL     1       0.214   1.075   1.458  1.00  0.00           C  
HETATM    7  C5  UNL     1      -0.661   0.418   0.432  1.00  0.00           C  
HETATM    8  C6  UNL     1      -1.961   1.221   0.373  1.00  0.00           C  
HETATM    9  C7  UNL     1      -2.700   0.707  -0.847  1.00  0.00           C  
HETATM   10  C8  UNL     1      -3.059  -0.740  -0.565  1.00  0.00           C  
HETATM   11  C9  UNL     1      -1.766  -1.557  -0.452  1.00  0.00           C  
HETATM   12  C10 UNL     1      -1.016  -0.993   0.740  1.00  0.00           C  
HETATM   13  H1  UNL     1       4.104  -1.082  -1.479  1.00  0.00           H  
HETATM   14  H2  UNL     1       5.450  -0.315  -0.540  1.00  0.00           H  
HETATM   15  H3  UNL     1       4.329   0.750  -1.406  1.00  0.00           H  
HETATM   16  H4  UNL     1       2.133   1.023   2.344  1.00  0.00           H  
HETATM   17  H5  UNL     1       1.473  -0.606   2.052  1.00  0.00           H  
HETATM   18  H6  UNL     1       0.385   2.118   1.133  1.00  0.00           H  
HETATM   19  H7  UNL     1      -0.295   1.126   2.440  1.00  0.00           H  
HETATM   20  H8  UNL     1      -0.201   0.482  -0.569  1.00  0.00           H  
HETATM   21  H9  UNL     1      -1.688   2.280   0.291  1.00  0.00           H  
HETATM   22  H10 UNL     1      -2.509   1.002   1.303  1.00  0.00           H  
HETATM   23  H11 UNL     1      -1.995   0.777  -1.695  1.00  0.00           H  
HETATM   24  H12 UNL     1      -3.652   1.251  -1.024  1.00  0.00           H  
HETATM   25  H13 UNL     1      -3.543  -0.798   0.437  1.00  0.00           H  
HETATM   26  H14 UNL     1      -3.707  -1.127  -1.353  1.00  0.00           H  
HETATM   27  H15 UNL     1      -2.042  -2.619  -0.290  1.00  0.00           H  
HETATM   28  H16 UNL     1      -1.204  -1.428  -1.392  1.00  0.00           H  
HETATM   29  H17 UNL     1      -0.127  -1.639   0.903  1.00  0.00           H  
HETATM   30  H18 UNL     1      -1.726  -1.051   1.603  1.00  0.00           H  
CONECT    1    2   13   14   15
CONECT    2    3    3    4
CONECT    4    5
CONECT    5    6   16   17
CONECT    6    7   18   19
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

HMDB0031362
     RDKit          3D
Cyclohexylethyl acetate
 30 30  0  0  0  0  0  0  0  0999 V2000
    4.3876   -0.2232   -0.8466 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5521   -0.1781    0.3831 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9992   -0.6831    1.4449 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2902    0.3990    0.4201 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5332    0.4101    1.6406 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2144    1.0753    1.4576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6605    0.4177    0.4315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9608    1.2211    0.3727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6997    0.7071   -0.8468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0591   -0.7400   -0.5650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7662   -1.5573   -0.4521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0159   -0.9928    0.7397 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1043   -1.0820   -1.4788 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4500   -0.3152   -0.5397 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3294    0.7495   -1.4062 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1332    1.0234    2.3445 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4731   -0.6064    2.0524 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3850    2.1184    1.1335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2948    1.1262    2.4404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2015    0.4821   -0.5695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6881    2.2797    0.2912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5090    1.0018    1.3027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9953    0.7770   -1.6951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6518    1.2514   -1.0240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5433   -0.7980    0.4371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7069   -1.1265   -1.3529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0420   -2.6194   -0.2899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2044   -1.4276   -1.3922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1269   -1.6395    0.9029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7256   -1.0508    1.6034 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
  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
  5 16  1  0
  5 17  1  0
  6 18  1  0
  6 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
Cyclohexylethyl acetic acid	Generator
2-Cyclohexylethyl acetate	HMDB
Acetic acid, cyclohexylethyl ester	HMDB
Cyclohexane ethyl acetate	HMDB
Cyclohexaneethanol acetate	HMDB
Cyclohexaneethanol, 1-acetate	HMDB
Cyclohexaneethanol, acetate	HMDB
Cyclohexaneethyl acetate	HMDB
Ethylcyclohexyl acetate	HMDB
FEMA 2348	HMDB
Hexahydrophenethyl acetate	HMDB
Hexahydrophenyl ethyl acetate	HMDB
2-Cyclohexylethyl acetic acid	Generator

Chemical Formula

C₁₀H₁₈O₂

Average Molecular Weight

170.2487

Monoisotopic Molecular Weight

170.13067982

IUPAC Name

2-cyclohexylethyl acetate

Traditional Name

cyclohexaneethanol, acetate

CAS Registry Number

21722-83-8

SMILES

CC(=O)OCCC1CCCCC1

InChI Identifier

InChI=1S/C10H18O2/c1-9(11)12-8-7-10-5-3-2-4-6-10/h10H,2-8H2,1H3

InChI Key

NOTFZGFABLVTIG-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

Cellular substructure

Membrane (HMDB: HMDB0031362)
Cell membrane (HMDB: HMDB0031362)

Source

Endogenous

Endogenous (HMDB: HMDB0031362)

Exogenous

Food

Food (HMDB: HMDB0031362)

Exogenous (HMDB: HMDB0031362)

Process

Not Available

Role

Industrial application

Food and nutrition

Food additive

Flavoring agent

Flavoring Agent (HMDB: HMDB0031362)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	222.00 °C. @ 760.00 mm Hg	The Good Scents Company Information System
Water Solubility	49.2 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	3.510	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.067 g/L	ALOGPS
logP	3.34	ALOGPS
logP	2.4	ChemAxon
logS	-3.4	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	47.84 m³·mol⁻¹	ChemAxon
Polarizability	20.19 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]+	138.833	31661259
DarkChem	[M-H]-	135.821	31661259
DeepCCS	[M+H]+	143.62	30932474
DeepCCS	[M-H]-	140.923	30932474
DeepCCS	[M-2H]-	176.86	30932474
DeepCCS	[M+Na]+	152.361	30932474
AllCCS	[M+H]+	139.1	32859911
AllCCS	[M+H-H2O]+	135.0	32859911
AllCCS	[M+NH4]+	142.9	32859911
AllCCS	[M+Na]+	144.1	32859911
AllCCS	[M-H]-	143.0	32859911
AllCCS	[M+Na-2H]-	144.4	32859911
AllCCS	[M+HCOO]-	146.0	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.	6.51 minutes	32390414
Predicted by Siyang on May 30, 2022	16.3562 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.63 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2300.6 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	529.9 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	202.3 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	331.4 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	408.7 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	665.3 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	732.8 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	144.7 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1428.7 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	449.7 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	1449.2 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	487.3 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	424.2 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	595.1 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	436.9 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	66.2 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Cyclohexylethyl acetate	CC(=O)OCCC1CCCCC1	1683.9	Standard polar	33892256
Cyclohexylethyl acetate	CC(=O)OCCC1CCCCC1	1238.9	Standard non polar	33892256
Cyclohexylethyl acetate	CC(=O)OCCC1CCCCC1	1280.9	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - Cyclohexylethyl acetate EI-B (Non-derivatized)	splash10-00lu-9000000000-4ee0e254163cd90a6c03	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Cyclohexylethyl acetate EI-B (Non-derivatized)	splash10-00lu-9000000000-4ee0e254163cd90a6c03	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyclohexylethyl acetate GC-MS (Non-derivatized) - 70eV, Positive	splash10-001i-9200000000-5ee2605c2a3905ec3e46	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyclohexylethyl 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 - Cyclohexylethyl acetate 10V, Positive-QTOF	splash10-00di-2900000000-41e85b4b3bdee5936a09	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclohexylethyl acetate 20V, Positive-QTOF	splash10-03di-5900000000-acac507f91bca2717ce5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclohexylethyl acetate 40V, Positive-QTOF	splash10-0006-9100000000-9f5a3450e6e034866306	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclohexylethyl acetate 10V, Negative-QTOF	splash10-014i-4900000000-e3cf04a9cf8bab72c950	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclohexylethyl acetate 20V, Negative-QTOF	splash10-0a4i-9300000000-edb1440d1f9654233ea5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclohexylethyl acetate 40V, Negative-QTOF	splash10-0a4i-9100000000-8aa4151cc3166a8b0541	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclohexylethyl acetate 10V, Negative-QTOF	splash10-066r-6900000000-680ffae6d84d022c7f1c	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclohexylethyl acetate 20V, Negative-QTOF	splash10-0a4i-9000000000-2743eca535d10378567e	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclohexylethyl acetate 40V, Negative-QTOF	splash10-052f-9000000000-4cea3e7a9874b297a8d2	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclohexylethyl acetate 10V, Positive-QTOF	splash10-03e9-6900000000-d36993a7eab3efa871c7	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclohexylethyl acetate 20V, Positive-QTOF	splash10-06sl-9300000000-e3c8cfc7ec0edb02cd0e	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclohexylethyl acetate 40V, Positive-QTOF	splash10-001i-9000000000-d69015a7a26b352300ba	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]+)	2023-02-03	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-03	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

FDB003429

KNApSAcK ID

C00054583

Chemspider ID

28550

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

30771

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1016511

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 Cyclohexylethyl acetate (HMDB0031362)

MOL for HMDB0031362 (Cyclohexylethyl acetate)

3D MOL for HMDB0031362 (Cyclohexylethyl acetate)

3D SDF for HMDB0031362 (Cyclohexylethyl acetate)

3D-SDF for HMDB0031362 (Cyclohexylethyl acetate)

PDB for HMDB0031362 (Cyclohexylethyl acetate)

3D PDB for HMDB0031362 (Cyclohexylethyl acetate)

SMILES for HMDB0031362 (Cyclohexylethyl acetate)

INCHI for HMDB0031362 (Cyclohexylethyl acetate)

Structure for HMDB0031362 (Cyclohexylethyl acetate)

3D Structure for HMDB0031362 (Cyclohexylethyl acetate)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

IR Spectra