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Showing metabocard for 1-Acetylcyclohexyl acetate (HMDB0039710)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 01:14:33 UTC
Update Date2023-02-21 17:27:06 UTC
HMDB IDHMDB0039710
Secondary Accession Numbers
  • HMDB39710
Metabolite Identification
Common Name1-Acetylcyclohexyl acetate
Description1-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
Data?1677000426
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0039710 (1-Acetylcyclohexyl acetate)

  Mrv0541 05061311212D          

 13 13  0  0  0  0            999 V2000
    1.9263    1.9947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9345    1.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1018    1.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4973    1.9947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6646    2.6656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8847    2.7232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3272    1.9659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  1  1  0  0  0  0
  9  2  1  0  0  0  0
 10  6  1  0  0  0  0
 10  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  8  2  0  0  0  0
 12  9  2  0  0  0  0
 13  9  1  0  0  0  0
 13 10  1  0  0  0  0
M  END
Download

3D MOL for HMDB0039710 (1-Acetylcyclohexyl acetate)

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
Download

3D SDF for HMDB0039710 (1-Acetylcyclohexyl acetate)

  Mrv0541 05061311212D          

 13 13  0  0  0  0            999 V2000
    1.9263    1.9947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9345    1.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1018    1.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4973    1.9947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6646    2.6656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8847    2.7232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3272    1.9659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  1  1  0  0  0  0
  9  2  1  0  0  0  0
 10  6  1  0  0  0  0
 10  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  8  2  0  0  0  0
 12  9  2  0  0  0  0
 13  9  1  0  0  0  0
 13 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0039710

> <DATABASE_NAME>
hmdb

> <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

> <FORMULA>
C10H16O3

> <MOLECULAR_WEIGHT>
184.2322

> <EXACT_MASS>
184.109944378

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
19.81577031949485

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-acetylcyclohexyl acetate

> <ALOGPS_LOGP>
1.44

> <JCHEM_LOGP>
1.7575748533333335

> <ALOGPS_LOGS>
-2.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.902732021732554

> <JCHEM_PKA_STRONGEST_BASIC>
-6.981951422661652

> <JCHEM_POLAR_SURFACE_AREA>
43.370000000000005

> <JCHEM_REFRACTIVITY>
48.102500000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.13e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-acetylcyclohexyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

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

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
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PDB for HMDB0039710 (1-Acetylcyclohexyl acetate)

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
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3D PDB for HMDB0039710 (1-Acetylcyclohexyl acetate)

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
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SMILES for HMDB0039710 (1-Acetylcyclohexyl acetate)

CC(=O)OC1(CCCCC1)C(C)=O
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INCHI for HMDB0039710 (1-Acetylcyclohexyl acetate)

InChI=1S/C10H16O3/c1-8(11)10(13-9(2)12)6-4-3-5-7-10/h3-7H2,1-2H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
1-Acetylcyclohexyl acetic acidGenerator
1-(1-(Acetyloxy)cyclohexyl)-ethanoneHMDB
1-(1-(Acetyloxy)cyclohexyl)ethanoneHMDB
1-Acetoxy-1-acetylcyclohexaneHMDB
1-Acetoxycyclohexyl methyl ketoneHMDB
1-Hydroxycyclohexyl methyl ketone acetateHMDB
1-[1-(Acetyloxy)-1-cyclohexyl]ethanone, 9ciHMDB
FEMA 3701HMDB
Ketone, 1-hydroxycyclohexyl methyl, acetateHMDB
Methyl 1-acetoxycyclohexyl ketoneHMDB
Chemical FormulaC10H16O3
Average Molecular Weight184.2322
Monoisotopic Molecular Weight184.109944378
IUPAC Name1-acetylcyclohexyl acetate
Traditional Name1-acetylcyclohexyl acetate
CAS Registry Number52789-73-8
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 KeyGIFAYASOTQVRTG-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).
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentAlpha-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 FrameworkAliphatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationSource
ProcessNot Available
Role
Biological role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point67.00 °C. @ 3.00 mm HgThe Good Scents Company Information System
Water Solubility0The Good Scents Company Information System
LogP1.741 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB019345
KNApSAcK IDNot Available
Chemspider ID55864
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound62017
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1037491
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .