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Showing metabocard for 4-tert-Butylcyclohexyl acetate (HMDB0303915)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-24 05:37:06 UTC
Update Date2021-09-24 05:37:06 UTC
HMDB IDHMDB0303915
Secondary Accession NumbersNone
Metabolite Identification
Common Name4-tert-Butylcyclohexyl acetate
Description4-tert-butylcyclohexyl 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). Based on a literature review very few articles have been published on 4-tert-butylcyclohexyl acetate.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0303915 (4-tert-Butylcyclohexyl acetate)


  Mrv1533007131514012D          

 14 14  0  0  0  0            999 V2000
   -0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -1.2375    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
   -0.0000    2.4750    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
    0.7145    1.2375    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
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  1  1  0  0  0  0
 10  5  1  0  0  0  0
 10  6  1  0  0  0  0
 11  7  1  0  0  0  0
 11  8  1  0  0  0  0
 12  2  1  0  0  0  0
 12  3  1  0  0  0  0
 12  4  1  0  0  0  0
 12 10  1  0  0  0  0
 13  9  2  0  0  0  0
 14  9  1  0  0  0  0
 14 11  1  0  0  0  0
M  END
Download

3D MOL for HMDB0303915 (4-tert-Butylcyclohexyl acetate)

HMDB0303915
     RDKit          3D
4-tert-Butylcyclohexyl acetate
 36 36  0  0  0  0  0  0  0  0999 V2000
    5.1143    1.2072    0.4001 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1843    0.0468    0.4217 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5298   -1.1388    0.5431 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8373    0.3307    0.2955 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8296   -0.6500    0.2968 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1449   -0.5683   -1.0544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0900    0.3155   -0.8329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0796   -0.5601   -0.1250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4346    0.0756   -0.0140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3760   -0.8513    0.7034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3925    1.3848    0.7096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9805    0.2833   -1.4205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4998   -0.9791    1.1818 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8791   -0.4181    1.4359 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1378    1.5650   -0.6563 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6352    2.0057    0.9952 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1190    0.9386    0.7840 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2384   -1.6885    0.4113 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7745   -0.0429   -1.8055 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8568   -1.5437   -1.4505 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2296    1.1462   -0.1848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4527    0.7408   -1.7721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2117   -1.4767   -0.7690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9150   -1.8492    0.7836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3284   -0.9715    0.1514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6171   -0.4841    1.7218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9192    2.1859    0.1131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4192    1.7081    0.9741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8296    1.2339    1.6564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9055   -0.6463   -1.9906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4526    1.1040   -1.9459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0406    0.6291   -1.2743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1384   -0.6484    2.0315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4772   -2.1042    1.2681 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7769    0.6512    1.7171 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2727   -0.9313    2.3416 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
  9 11  1  0
  9 12  1  0
  8 13  1  0
 13 14  1  0
 14  5  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  5 18  1  0
  6 19  1  0
  6 20  1  0
  7 21  1  0
  7 22  1  0
  8 23  1  0
 10 24  1  0
 10 25  1  0
 10 26  1  0
 11 27  1  0
 11 28  1  0
 11 29  1  0
 12 30  1  0
 12 31  1  0
 12 32  1  0
 13 33  1  0
 13 34  1  0
 14 35  1  0
 14 36  1  0
M  END
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3D SDF for HMDB0303915 (4-tert-Butylcyclohexyl acetate)


  Mrv1533007131514012D          

 14 14  0  0  0  0            999 V2000
   -0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -1.2375    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
   -0.0000    2.4750    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
    0.7145    1.2375    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
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  1  1  0  0  0  0
 10  5  1  0  0  0  0
 10  6  1  0  0  0  0
 11  7  1  0  0  0  0
 11  8  1  0  0  0  0
 12  2  1  0  0  0  0
 12  3  1  0  0  0  0
 12  4  1  0  0  0  0
 12 10  1  0  0  0  0
 13  9  2  0  0  0  0
 14  9  1  0  0  0  0
 14 11  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0303915

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)OC1CCC(CC1)C(C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C12H22O2/c1-9(13)14-11-7-5-10(6-8-11)12(2,3)4/h10-11H,5-8H2,1-4H3

> <INCHI_KEY>
MBZRJSQZCBXRGK-UHFFFAOYSA-N

> <FORMULA>
C12H22O2

> <MOLECULAR_WEIGHT>
198.306

> <EXACT_MASS>
198.161979948

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
23.74003030011785

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-tert-butylcyclohexyl acetate

> <ALOGPS_LOGP>
3.61

> <JCHEM_LOGP>
3.040472850999999

> <ALOGPS_LOGS>
-3.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.002573002059698

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
56.60030000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.49e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-tert-butylcyclohexyl acetate

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0303915 (4-tert-Butylcyclohexyl acetate)

HMDB0303915
     RDKit          3D
4-tert-Butylcyclohexyl acetate
 36 36  0  0  0  0  0  0  0  0999 V2000
    5.1143    1.2072    0.4001 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1843    0.0468    0.4217 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5298   -1.1388    0.5431 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8373    0.3307    0.2955 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8296   -0.6500    0.2968 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1449   -0.5683   -1.0544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0900    0.3155   -0.8329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0796   -0.5601   -0.1250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4346    0.0756   -0.0140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3760   -0.8513    0.7034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3925    1.3848    0.7096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9805    0.2833   -1.4205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4998   -0.9791    1.1818 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8791   -0.4181    1.4359 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1378    1.5650   -0.6563 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6352    2.0057    0.9952 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1190    0.9386    0.7840 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2384   -1.6885    0.4113 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7745   -0.0429   -1.8055 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8568   -1.5437   -1.4505 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2296    1.1462   -0.1848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4527    0.7408   -1.7721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2117   -1.4767   -0.7690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9150   -1.8492    0.7836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3284   -0.9715    0.1514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6171   -0.4841    1.7218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9192    2.1859    0.1131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4192    1.7081    0.9741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8296    1.2339    1.6564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9055   -0.6463   -1.9906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4526    1.1040   -1.9459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0406    0.6291   -1.2743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1384   -0.6484    2.0315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4772   -2.1042    1.2681 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7769    0.6512    1.7171 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2727   -0.9313    2.3416 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
  9 11  1  0
  9 12  1  0
  8 13  1  0
 13 14  1  0
 14  5  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  5 18  1  0
  6 19  1  0
  6 20  1  0
  7 21  1  0
  7 22  1  0
  8 23  1  0
 10 24  1  0
 10 25  1  0
 10 26  1  0
 11 27  1  0
 11 28  1  0
 11 29  1  0
 12 30  1  0
 12 31  1  0
 12 32  1  0
 13 33  1  0
 13 34  1  0
 14 35  1  0
 14 36  1  0
M  END
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PDB for HMDB0303915 (4-tert-Butylcyclohexyl acetate)

HEADER    PROTEIN                                 13-JUL-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-JUL-15         0                                  
HETATM    1  C   UNK     0      -0.000   6.160   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334  -3.850   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.206  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.874  -2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.000   4.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -1.334   3.850   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
CONECT    1    9                                                            
CONECT    2   12                                                            
CONECT    3   12                                                            
CONECT    4   12                                                            
CONECT    5    7   10                                                       
CONECT    6    8   10                                                       
CONECT    7    5   11                                                       
CONECT    8    6   11                                                       
CONECT    9    1   13   14                                                  
CONECT   10    5    6   12                                                  
CONECT   11    7    8   14                                                  
CONECT   12    2    3    4   10                                             
CONECT   13    9                                                            
CONECT   14    9   11                                                       
MASTER        0    0    0    0    0    0    0    0   14    0   28    0
END
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3D PDB for HMDB0303915 (4-tert-Butylcyclohexyl acetate)

COMPND    HMDB0303915
HETATM    1  C1  UNL     1       5.114   1.207   0.400  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.184   0.047   0.422  1.00  0.00           C  
HETATM    3  O1  UNL     1       4.530  -1.139   0.543  1.00  0.00           O  
HETATM    4  O2  UNL     1       2.837   0.331   0.296  1.00  0.00           O  
HETATM    5  C3  UNL     1       1.830  -0.650   0.297  1.00  0.00           C  
HETATM    6  C4  UNL     1       1.145  -0.568  -1.054  1.00  0.00           C  
HETATM    7  C5  UNL     1      -0.090   0.315  -0.833  1.00  0.00           C  
HETATM    8  C6  UNL     1      -1.080  -0.560  -0.125  1.00  0.00           C  
HETATM    9  C7  UNL     1      -2.435   0.076  -0.014  1.00  0.00           C  
HETATM   10  C8  UNL     1      -3.376  -0.851   0.703  1.00  0.00           C  
HETATM   11  C9  UNL     1      -2.393   1.385   0.710  1.00  0.00           C  
HETATM   12  C10 UNL     1      -2.980   0.283  -1.420  1.00  0.00           C  
HETATM   13  C11 UNL     1      -0.500  -0.979   1.182  1.00  0.00           C  
HETATM   14  C12 UNL     1       0.879  -0.418   1.436  1.00  0.00           C  
HETATM   15  H1  UNL     1       5.138   1.565  -0.656  1.00  0.00           H  
HETATM   16  H2  UNL     1       4.635   2.006   0.995  1.00  0.00           H  
HETATM   17  H3  UNL     1       6.119   0.939   0.784  1.00  0.00           H  
HETATM   18  H4  UNL     1       2.238  -1.688   0.411  1.00  0.00           H  
HETATM   19  H5  UNL     1       1.775  -0.043  -1.806  1.00  0.00           H  
HETATM   20  H6  UNL     1       0.857  -1.544  -1.450  1.00  0.00           H  
HETATM   21  H7  UNL     1       0.230   1.146  -0.185  1.00  0.00           H  
HETATM   22  H8  UNL     1      -0.453   0.741  -1.772  1.00  0.00           H  
HETATM   23  H9  UNL     1      -1.212  -1.477  -0.769  1.00  0.00           H  
HETATM   24  H10 UNL     1      -2.915  -1.849   0.784  1.00  0.00           H  
HETATM   25  H11 UNL     1      -4.328  -0.971   0.151  1.00  0.00           H  
HETATM   26  H12 UNL     1      -3.617  -0.484   1.722  1.00  0.00           H  
HETATM   27  H13 UNL     1      -1.919   2.186   0.113  1.00  0.00           H  
HETATM   28  H14 UNL     1      -3.419   1.708   0.974  1.00  0.00           H  
HETATM   29  H15 UNL     1      -1.830   1.234   1.656  1.00  0.00           H  
HETATM   30  H16 UNL     1      -2.905  -0.646  -1.991  1.00  0.00           H  
HETATM   31  H17 UNL     1      -2.453   1.104  -1.946  1.00  0.00           H  
HETATM   32  H18 UNL     1      -4.041   0.629  -1.274  1.00  0.00           H  
HETATM   33  H19 UNL     1      -1.138  -0.648   2.032  1.00  0.00           H  
HETATM   34  H20 UNL     1      -0.477  -2.104   1.268  1.00  0.00           H  
HETATM   35  H21 UNL     1       0.777   0.651   1.717  1.00  0.00           H  
HETATM   36  H22 UNL     1       1.273  -0.931   2.342  1.00  0.00           H  
CONECT    1    2   15   16   17
CONECT    2    3    3    4
CONECT    4    5
CONECT    5    6   14   18
CONECT    6    7   19   20
CONECT    7    8   21   22
CONECT    8    9   13   23
CONECT    9   10   11   12
CONECT   10   24   25   26
CONECT   11   27   28   29
CONECT   12   30   31   32
CONECT   13   14   33   34
CONECT   14   35   36
END
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SMILES for HMDB0303915 (4-tert-Butylcyclohexyl acetate)

CC(=O)OC1CCC(CC1)C(C)(C)C
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INCHI for HMDB0303915 (4-tert-Butylcyclohexyl acetate)

InChI=1S/C12H22O2/c1-9(13)14-11-7-5-10(6-8-11)12(2,3)4/h10-11H,5-8H2,1-4H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
4-Tert-butylcyclohexyl acetic acidGenerator
4-Tert-butylcyclohexyl acetateMeSH
3-Tert-butylcyclohexyl acetateMeSH
Chemical FormulaC12H22O2
Average Molecular Weight198.306
Monoisotopic Molecular Weight198.161979948
IUPAC Name4-tert-butylcyclohexyl acetate
Traditional Name4-tert-butylcyclohexyl acetate
CAS Registry NumberNot Available
SMILES
CC(=O)OC1CCC(CC1)C(C)(C)C
InChI Identifier
InChI=1S/C12H22O2/c1-9(13)14-11-7-5-10(6-8-11)12(2,3)4/h10-11H,5-8H2,1-4H3
InChI KeyMBZRJSQZCBXRGK-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).
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassCarboxylic acid derivatives
Direct ParentCarboxylic 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 FrameworkAliphatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Organoleptic effect
Disposition
Source
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP3.61ALOGPS
logP3.04ChemAxon
logS-3.9ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity56.6 m³·mol⁻¹ChemAxon
Polarizability23.74 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+147.59532859911
AllCCS[M+H-H2O]+143.7732859911
AllCCS[M+Na]+152.17532859911
AllCCS[M+NH4]+151.15132859911
AllCCS[M-H]-151.79532859911
AllCCS[M+Na-2H]-152.96632859911
AllCCS[M+HCOO]-154.34432859911
DeepCCS[M+H]+147.65930932474
DeepCCS[M-H]-145.26330932474
DeepCCS[M-2H]-180.41330932474
DeepCCS[M+Na]+155.01330932474

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-tert-Butylcyclohexyl acetate 10V, Positive-QTOFsplash10-0002-0900000000-d68d13f75354b05865b32016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-tert-Butylcyclohexyl acetate 20V, Positive-QTOFsplash10-052s-3900000000-e927f88d63bb6df283412016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-tert-Butylcyclohexyl acetate 40V, Positive-QTOFsplash10-0012-9500000000-937c046314cd3d61ff492016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-tert-Butylcyclohexyl acetate 10V, Negative-QTOFsplash10-052b-1900000000-75ed7099cdbbbe5d1f642016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-tert-Butylcyclohexyl acetate 20V, Negative-QTOFsplash10-0a4i-2900000000-ffc7d76e0f1083fed03b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-tert-Butylcyclohexyl acetate 40V, Negative-QTOFsplash10-0a4i-5900000000-8f407f29e471ea5371912016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-tert-Butylcyclohexyl acetate 10V, Positive-QTOFsplash10-0019-7900000000-f3a9896d3b28182a0b232021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-tert-Butylcyclohexyl acetate 20V, Positive-QTOFsplash10-0a59-9300000000-c165e215f254c09f556e2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-tert-Butylcyclohexyl acetate 40V, Positive-QTOFsplash10-0a4l-9000000000-c56fd14bd9d65c0c9b7a2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-tert-Butylcyclohexyl acetate 10V, Negative-QTOFsplash10-0a4i-9800000000-7d051dd29b9a787408e62021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-tert-Butylcyclohexyl acetate 20V, Negative-QTOFsplash10-0a4i-9600000000-bff251699ffd6576fb672021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-tert-Butylcyclohexyl acetate 40V, Negative-QTOFsplash10-0a4i-9000000000-9e2bab7e30574fd7ec652021-10-21Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
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 IDFDB029775
KNApSAcK IDNot Available
Chemspider ID33188
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available