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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 01:14:33 UTC

Update Date

2023-02-21 17:27:06 UTC

HMDB ID

HMDB0039710

Secondary Accession Numbers

HMDB39710

Metabolite Identification

Common Name

1-Acetylcyclohexyl acetate

Description

1-Acetylcyclohexyl acetate belongs to the class of organic compounds known as alpha-acyloxy ketones. These are ketones that have an acyloxy substituent alpha to the carbonyl group. They have the general structure R4C(=O)OC(R2)(R3)C(R1)=O (R1=organyl, R4=H or organyl; R2,R3 = any atom). 1-Acetylcyclohexyl acetate is a sweet, floral, and fruity tasting compound. Based on a literature review very few articles have been published on 1-Acetylcyclohexyl acetate.

Structure

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

HMDB0039710
     RDKit          3D
1-Acetylcyclohexyl acetate
 29 29  0  0  0  0  0  0  0  0999 V2000
    3.6237    0.5231   -0.5944 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2405    0.6885   -0.0516 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0774    1.3753    0.9878 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1224    0.1435   -0.6049 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1928    0.2440   -0.1734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7301    1.6194   -0.1208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0263    2.8509   -0.4785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8962    1.7259    0.2671 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4563   -0.3991    1.1645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5429   -1.9089    1.0759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6760   -2.3526    0.1835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2114   -1.1791   -0.6245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0178   -0.4945   -1.2401 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6472   -0.1291   -1.4676 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2006    0.0001    0.2106 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0928    1.4769   -0.8629 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2699    3.3731    0.4549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7365    3.5664   -0.9862 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8784    2.6864   -1.1063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4439   -0.0460    1.5317 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2850   -0.1552    1.9235 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4324   -2.3210    0.7913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7756   -2.2705    2.0979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2962   -3.1500   -0.4716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5316   -2.7765    0.7484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7868   -0.5065    0.0182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8219   -1.5701   -1.4585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3143    0.2518   -2.0148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4138   -1.2661   -1.7502 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  2  0
  5  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13  5  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  7 17  1  0
  7 18  1  0
  7 19  1  0
  9 20  1  0
  9 21  1  0
 10 22  1  0
 10 23  1  0
 11 24  1  0
 11 25  1  0
 12 26  1  0
 12 27  1  0
 13 28  1  0
 13 29  1  0
M  END

HMDB0039710
     RDKit          3D
1-Acetylcyclohexyl acetate
 29 29  0  0  0  0  0  0  0  0999 V2000
    3.6237    0.5231   -0.5944 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2405    0.6885   -0.0516 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0774    1.3753    0.9878 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1224    0.1435   -0.6049 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1928    0.2440   -0.1734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7301    1.6194   -0.1208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0263    2.8509   -0.4785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8962    1.7259    0.2671 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4563   -0.3991    1.1645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5429   -1.9089    1.0759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6760   -2.3526    0.1835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2114   -1.1791   -0.6245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0178   -0.4945   -1.2401 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6472   -0.1291   -1.4676 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2006    0.0001    0.2106 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0928    1.4769   -0.8629 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2699    3.3731    0.4549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7365    3.5664   -0.9862 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8784    2.6864   -1.1063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4439   -0.0460    1.5317 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2850   -0.1552    1.9235 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4324   -2.3210    0.7913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7756   -2.2705    2.0979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2962   -3.1500   -0.4716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5316   -2.7765    0.7484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7868   -0.5065    0.0182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8219   -1.5701   -1.4585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3143    0.2518   -2.0148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4138   -1.2661   -1.7502 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  2  0
  5  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13  5  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  7 17  1  0
  7 18  1  0
  7 19  1  0
  9 20  1  0
  9 21  1  0
 10 22  1  0
 10 23  1  0
 11 24  1  0
 11 25  1  0
 12 26  1  0
 12 27  1  0
 13 28  1  0
 13 29  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       3.596   3.723   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.744   2.418   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   1.540   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       2.057   3.670   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.928   3.723   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       1.241   4.976   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      -1.651   5.083   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       0.611   3.670   0.000  0.00  0.00           O+0
CONECT    1    8                                                            
CONECT    2    9                                                            
CONECT    3    4    5                                                       
CONECT    4    3    6                                                       
CONECT    5    3    7                                                       
CONECT    6    4   10                                                       
CONECT    7    5   10                                                       
CONECT    8    1   10   11                                                  
CONECT    9    2   12   13                                                  
CONECT   10    6    7    8   13                                             
CONECT   11    8                                                            
CONECT   12    9                                                            
CONECT   13    9   10                                                       
MASTER        0    0    0    0    0    0    0    0   13    0   26    0
END

COMPND    HMDB0039710
HETATM    1  C1  UNL     1       3.624   0.523  -0.594  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.241   0.688  -0.052  1.00  0.00           C  
HETATM    3  O1  UNL     1       2.077   1.375   0.988  1.00  0.00           O  
HETATM    4  O2  UNL     1       1.122   0.143  -0.605  1.00  0.00           O  
HETATM    5  C3  UNL     1      -0.193   0.244  -0.173  1.00  0.00           C  
HETATM    6  C4  UNL     1      -0.730   1.619  -0.121  1.00  0.00           C  
HETATM    7  C5  UNL     1      -0.026   2.851  -0.479  1.00  0.00           C  
HETATM    8  O3  UNL     1      -1.896   1.726   0.267  1.00  0.00           O  
HETATM    9  C6  UNL     1      -0.456  -0.399   1.164  1.00  0.00           C  
HETATM   10  C7  UNL     1      -0.543  -1.909   1.076  1.00  0.00           C  
HETATM   11  C8  UNL     1      -1.676  -2.353   0.184  1.00  0.00           C  
HETATM   12  C9  UNL     1      -2.211  -1.179  -0.624  1.00  0.00           C  
HETATM   13  C10 UNL     1      -1.018  -0.495  -1.240  1.00  0.00           C  
HETATM   14  H1  UNL     1       3.647  -0.129  -1.468  1.00  0.00           H  
HETATM   15  H2  UNL     1       4.201   0.000   0.211  1.00  0.00           H  
HETATM   16  H3  UNL     1       4.093   1.477  -0.863  1.00  0.00           H  
HETATM   17  H4  UNL     1       0.270   3.373   0.455  1.00  0.00           H  
HETATM   18  H5  UNL     1      -0.737   3.566  -0.986  1.00  0.00           H  
HETATM   19  H6  UNL     1       0.878   2.686  -1.106  1.00  0.00           H  
HETATM   20  H7  UNL     1      -1.444  -0.046   1.532  1.00  0.00           H  
HETATM   21  H8  UNL     1       0.285  -0.155   1.924  1.00  0.00           H  
HETATM   22  H9  UNL     1       0.432  -2.321   0.791  1.00  0.00           H  
HETATM   23  H10 UNL     1      -0.776  -2.270   2.098  1.00  0.00           H  
HETATM   24  H11 UNL     1      -1.296  -3.150  -0.472  1.00  0.00           H  
HETATM   25  H12 UNL     1      -2.532  -2.777   0.748  1.00  0.00           H  
HETATM   26  H13 UNL     1      -2.787  -0.507   0.018  1.00  0.00           H  
HETATM   27  H14 UNL     1      -2.822  -1.570  -1.458  1.00  0.00           H  
HETATM   28  H15 UNL     1      -1.314   0.252  -2.015  1.00  0.00           H  
HETATM   29  H16 UNL     1      -0.414  -1.266  -1.750  1.00  0.00           H  
CONECT    1    2   14   15   16
CONECT    2    3    3    4
CONECT    4    5
CONECT    5    6    9   13
CONECT    6    7    8    8
CONECT    7   17   18   19
CONECT    9   10   20   21
CONECT   10   11   22   23
CONECT   11   12   24   25
CONECT   12   13   26   27
CONECT   13   28   29
END

HMDB0039710
     RDKit          3D
1-Acetylcyclohexyl acetate
 29 29  0  0  0  0  0  0  0  0999 V2000
    3.6237    0.5231   -0.5944 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2405    0.6885   -0.0516 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0774    1.3753    0.9878 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1224    0.1435   -0.6049 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1928    0.2440   -0.1734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7301    1.6194   -0.1208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0263    2.8509   -0.4785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8962    1.7259    0.2671 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4563   -0.3991    1.1645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5429   -1.9089    1.0759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6760   -2.3526    0.1835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2114   -1.1791   -0.6245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0178   -0.4945   -1.2401 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6472   -0.1291   -1.4676 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2006    0.0001    0.2106 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0928    1.4769   -0.8629 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2699    3.3731    0.4549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7365    3.5664   -0.9862 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8784    2.6864   -1.1063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4439   -0.0460    1.5317 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2850   -0.1552    1.9235 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4324   -2.3210    0.7913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7756   -2.2705    2.0979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2962   -3.1500   -0.4716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5316   -2.7765    0.7484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7868   -0.5065    0.0182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8219   -1.5701   -1.4585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3143    0.2518   -2.0148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4138   -1.2661   -1.7502 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  2  0
  5  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13  5  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  7 17  1  0
  7 18  1  0
  7 19  1  0
  9 20  1  0
  9 21  1  0
 10 22  1  0
 10 23  1  0
 11 24  1  0
 11 25  1  0
 12 26  1  0
 12 27  1  0
 13 28  1  0
 13 29  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1-Acetylcyclohexyl acetic acid	Generator
1-(1-(Acetyloxy)cyclohexyl)-ethanone	HMDB
1-(1-(Acetyloxy)cyclohexyl)ethanone	HMDB
1-Acetoxy-1-acetylcyclohexane	HMDB
1-Acetoxycyclohexyl methyl ketone	HMDB
1-Hydroxycyclohexyl methyl ketone acetate	HMDB
1-[1-(Acetyloxy)-1-cyclohexyl]ethanone, 9ci	HMDB
FEMA 3701	HMDB
Ketone, 1-hydroxycyclohexyl methyl, acetate	HMDB
Methyl 1-acetoxycyclohexyl ketone	HMDB

Chemical Formula

C₁₀H₁₆O₃

Average Molecular Weight

184.2322

Monoisotopic Molecular Weight

184.109944378

IUPAC Name

1-acetylcyclohexyl acetate

Traditional Name

1-acetylcyclohexyl acetate

CAS Registry Number

52789-73-8

SMILES

CC(=O)OC1(CCCCC1)C(C)=O

InChI Identifier

InChI=1S/C10H16O3/c1-8(11)10(13-9(2)12)6-4-3-5-7-10/h3-7H2,1-2H3

InChI Key

GIFAYASOTQVRTG-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alpha-acyloxy ketones. These are ketones that have an acyloxy substituent alpha to the carbonyl group. They have the general structure R4C(=O)OC(R2)(R3)C(R1)=O (R1=organyl, R4=H or organyl; R2,R3 = any atom).

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Alpha-acyloxy ketones

Alternative Parents

Substituents

Alpha-acyloxy ketone
Ketone
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxide
Hydrocarbon derivative
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

Extracellular (HMDB: HMDB0039710)
Cytoplasm (HMDB: HMDB0039710)

Source

Exogenous

Exogenous (HMDB: HMDB0039710)

Food

Food (HMDB: HMDB0039710)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0039710)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	67.00 °C. @ 3.00 mm Hg	The Good Scents Company Information System
Water Solubility	0	The Good Scents Company Information System
LogP	1.741 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	1.13 g/L	ALOGPS
logP	1.44	ALOGPS
logP	1.76	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	17.9	ChemAxon
pKa (Strongest Basic)	-7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	43.37 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	48.1 m³·mol⁻¹	ChemAxon
Polarizability	19.82 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	142.485	31661259
DarkChem	[M-H]-	136.725	31661259
DeepCCS	[M+H]+	142.033	30932474
DeepCCS	[M-H]-	139.023	30932474
DeepCCS	[M-2H]-	175.524	30932474
DeepCCS	[M+Na]+	151.019	30932474
AllCCS	[M+H]+	141.4	32859911
AllCCS	[M+H-H2O]+	137.3	32859911
AllCCS	[M+NH4]+	145.2	32859911
AllCCS	[M+Na]+	146.3	32859911
AllCCS	[M-H]-	143.0	32859911
AllCCS	[M+Na-2H]-	144.1	32859911
AllCCS	[M+HCOO]-	145.3	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.	4.84 minutes	32390414
Predicted by Siyang on May 30, 2022	13.2906 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	0.54 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2069.3 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	379.6 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	152.4 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	221.3 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	220.4 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	535.9 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	572.0 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	76.9 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1190.6 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	380.3 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	1289.8 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	375.9 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	368.4 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	408.1 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	353.2 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	73.7 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1-Acetylcyclohexyl acetate	CC(=O)OC1(CCCCC1)C(C)=O	1839.2	Standard polar	33892256
1-Acetylcyclohexyl acetate	CC(=O)OC1(CCCCC1)C(C)=O	1293.3	Standard non polar	33892256
1-Acetylcyclohexyl acetate	CC(=O)OC1(CCCCC1)C(C)=O	1293.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
1-Acetylcyclohexyl acetate,1TMS,isomer #1	C=C(O[Si](C)(C)C)C1(OC(C)=O)CCCCC1	1380.9	Semi standard non polar	33892256
1-Acetylcyclohexyl acetate,1TMS,isomer #1	C=C(O[Si](C)(C)C)C1(OC(C)=O)CCCCC1	1439.9	Standard non polar	33892256
1-Acetylcyclohexyl acetate,1TBDMS,isomer #1	C=C(O[Si](C)(C)C(C)(C)C)C1(OC(C)=O)CCCCC1	1623.1	Semi standard non polar	33892256
1-Acetylcyclohexyl acetate,1TBDMS,isomer #1	C=C(O[Si](C)(C)C(C)(C)C)C1(OC(C)=O)CCCCC1	1615.1	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Acetylcyclohexyl acetate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9200000000-92a7faaf2cd59cbaaa2a	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Acetylcyclohexyl acetate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Acetylcyclohexyl 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 - 1-Acetylcyclohexyl acetate 10V, Positive-QTOF	splash10-000i-0900000000-c15ec0c387524e35ef35	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Acetylcyclohexyl acetate 20V, Positive-QTOF	splash10-002o-3900000000-919c00f6c4260fd27b8b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Acetylcyclohexyl acetate 40V, Positive-QTOF	splash10-00kf-9100000000-38f76acebbf5f3525ef3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Acetylcyclohexyl acetate 10V, Negative-QTOF	splash10-001l-1900000000-95facd965058ef8372fc	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Acetylcyclohexyl acetate 20V, Negative-QTOF	splash10-000x-5900000000-502badb62c5339ba6734	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Acetylcyclohexyl acetate 40V, Negative-QTOF	splash10-0a4m-9300000000-61dc86bbabb43ba3a852	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Acetylcyclohexyl acetate 10V, Positive-QTOF	splash10-0036-6900000000-e1fdf51126bd6a5e5649	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Acetylcyclohexyl acetate 20V, Positive-QTOF	splash10-001l-9100000000-307bde0693ccbca68bef	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Acetylcyclohexyl acetate 40V, Positive-QTOF	splash10-0a6u-9300000000-cd0e39ab301f4410d12e	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Acetylcyclohexyl acetate 10V, Negative-QTOF	splash10-05i0-8900000000-8e67474bfa30430803d2	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Acetylcyclohexyl acetate 20V, Negative-QTOF	splash10-0a4i-9000000000-c01bbbf5bed889264ddb	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Acetylcyclohexyl acetate 40V, Negative-QTOF	splash10-0a4l-9000000000-7c3c24e81afa0cb4d20b	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

Cytoplasm
Extracellular

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

FDB019345

KNApSAcK ID

Not Available

Chemspider ID

55864

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

62017

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1037491

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for 1-Acetylcyclohexyl acetate (HMDB0039710)

MOL for HMDB0039710 (1-Acetylcyclohexyl acetate)

3D MOL for HMDB0039710 (1-Acetylcyclohexyl acetate)

3D SDF for HMDB0039710 (1-Acetylcyclohexyl acetate)

3D-SDF for HMDB0039710 (1-Acetylcyclohexyl acetate)

PDB for HMDB0039710 (1-Acetylcyclohexyl acetate)

3D PDB for HMDB0039710 (1-Acetylcyclohexyl acetate)

SMILES for HMDB0039710 (1-Acetylcyclohexyl acetate)

INCHI for HMDB0039710 (1-Acetylcyclohexyl acetate)

Structure for HMDB0039710 (1-Acetylcyclohexyl acetate)

3D Structure for HMDB0039710 (1-Acetylcyclohexyl acetate)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

IR Spectra