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Showing metabocard for Cyclohexyl acetate (HMDB0031352)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:42:29 UTC
Update Date2023-02-21 17:20:27 UTC
HMDB IDHMDB0031352
Secondary Accession Numbers
  • HMDB31352
Metabolite Identification
Common NameCyclohexyl acetate
DescriptionCyclohexyl acetate, also known as adronal 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). Cyclohexyl acetate is a sweet, ethereal, and fruity tasting compound. Cyclohexyl acetate has been detected, but not quantified, in several different foods, such as brassicas, onion-family vegetables, pulses, and soy beans.
Structure
Data?1677000027
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0031352 (Cyclohexyl acetate)

  Mrv1652305271900062D          

 10 10  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   -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
    0.0000    2.4750    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
  3  2  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  1  1  0  0  0  0
  8  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  2  0  0  0  0
 10  7  1  0  0  0  0
 10  8  1  0  0  0  0
M  END
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3D MOL for HMDB0031352 (Cyclohexyl acetate)

HMDB0031352
     RDKit          3D
Cyclohexyl acetate
 24 24  0  0  0  0  0  0  0  0999 V2000
    3.9639   -0.1157    0.3936 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5890   -0.5117    0.0258 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3840   -1.5624   -0.6174 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5106    0.2703    0.3856 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2277   -0.1277    0.0255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6623   -0.2881    1.2271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0869   -0.5367    0.8795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6426    0.3297   -0.1914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6814    0.3636   -1.3853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3995    0.9747   -0.8358 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6862   -0.8762    0.0324 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1692    0.8981   -0.0115 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9770   -0.0223    1.5146 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2017   -1.0916   -0.5490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6224    0.6838    1.7969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3210   -1.1387    1.8758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2990   -1.6068    0.6142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6973   -0.3469    1.8109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6348   -0.0347   -0.4723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6781    1.3868    0.1825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5144   -0.7063   -1.6548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0905    0.9436   -2.2228 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2790    1.3255   -1.6101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6583    1.7897   -0.0983 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  5  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  5 14  1  0
  6 15  1  0
  6 16  1  0
  7 17  1  0
  7 18  1  0
  8 19  1  0
  8 20  1  0
  9 21  1  0
  9 22  1  0
 10 23  1  0
 10 24  1  0
M  END
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3D SDF for HMDB0031352 (Cyclohexyl acetate)

  Mrv1652305271900062D          

 10 10  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   -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
    0.0000    2.4750    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
  3  2  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  1  1  0  0  0  0
  8  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  2  0  0  0  0
 10  7  1  0  0  0  0
 10  8  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031352

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)OC1CCCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C8H14O2/c1-7(9)10-8-5-3-2-4-6-8/h8H,2-6H2,1H3

> <INCHI_KEY>
YYLLIJHXUHJATK-UHFFFAOYSA-N

> <FORMULA>
C8H14O2

> <MOLECULAR_WEIGHT>
142.1956

> <EXACT_MASS>
142.099379692

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
16.02664978347382

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
cyclohexyl acetate

> <ALOGPS_LOGP>
2.05

> <JCHEM_LOGP>
1.7218188733333335

> <ALOGPS_LOGS>
-2.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.002572345898084

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
38.427

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.06e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cyclohexyl acetate

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0031352 (Cyclohexyl acetate)

HMDB0031352
     RDKit          3D
Cyclohexyl acetate
 24 24  0  0  0  0  0  0  0  0999 V2000
    3.9639   -0.1157    0.3936 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5890   -0.5117    0.0258 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3840   -1.5624   -0.6174 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5106    0.2703    0.3856 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2277   -0.1277    0.0255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6623   -0.2881    1.2271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0869   -0.5367    0.8795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6426    0.3297   -0.1914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6814    0.3636   -1.3853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3995    0.9747   -0.8358 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6862   -0.8762    0.0324 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1692    0.8981   -0.0115 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9770   -0.0223    1.5146 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2017   -1.0916   -0.5490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6224    0.6838    1.7969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3210   -1.1387    1.8758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2990   -1.6068    0.6142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6973   -0.3469    1.8109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6348   -0.0347   -0.4723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6781    1.3868    0.1825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5144   -0.7063   -1.6548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0905    0.9436   -2.2228 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2790    1.3255   -1.6101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6583    1.7897   -0.0983 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  5  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  5 14  1  0
  6 15  1  0
  6 16  1  0
  7 17  1  0
  7 18  1  0
  8 19  1  0
  8 20  1  0
  9 21  1  0
  9 22  1  0
 10 23  1  0
 10 24  1  0
M  END
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PDB for HMDB0031352 (Cyclohexyl acetate)

HEADER    PROTEIN                                 27-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-MAY-19         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  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -1.334   3.850   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
CONECT    1    7                                                            
CONECT    2    3    4                                                       
CONECT    3    2    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3    8                                                       
CONECT    6    4    8                                                       
CONECT    7    1    9   10                                                  
CONECT    8    5    6   10                                                  
CONECT    9    7                                                            
CONECT   10    7    8                                                       
MASTER        0    0    0    0    0    0    0    0   10    0   20    0
END
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3D PDB for HMDB0031352 (Cyclohexyl acetate)

COMPND    HMDB0031352
HETATM    1  C1  UNL     1       3.964  -0.116   0.394  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.589  -0.512   0.026  1.00  0.00           C  
HETATM    3  O1  UNL     1       2.384  -1.562  -0.617  1.00  0.00           O  
HETATM    4  O2  UNL     1       1.511   0.270   0.386  1.00  0.00           O  
HETATM    5  C3  UNL     1       0.228  -0.128   0.026  1.00  0.00           C  
HETATM    6  C4  UNL     1      -0.662  -0.288   1.227  1.00  0.00           C  
HETATM    7  C5  UNL     1      -2.087  -0.537   0.879  1.00  0.00           C  
HETATM    8  C6  UNL     1      -2.643   0.330  -0.191  1.00  0.00           C  
HETATM    9  C7  UNL     1      -1.681   0.364  -1.385  1.00  0.00           C  
HETATM   10  C8  UNL     1      -0.399   0.975  -0.836  1.00  0.00           C  
HETATM   11  H1  UNL     1       4.686  -0.876   0.032  1.00  0.00           H  
HETATM   12  H2  UNL     1       4.169   0.898  -0.012  1.00  0.00           H  
HETATM   13  H3  UNL     1       3.977  -0.022   1.515  1.00  0.00           H  
HETATM   14  H4  UNL     1       0.202  -1.092  -0.549  1.00  0.00           H  
HETATM   15  H5  UNL     1      -0.622   0.684   1.797  1.00  0.00           H  
HETATM   16  H6  UNL     1      -0.321  -1.139   1.876  1.00  0.00           H  
HETATM   17  H7  UNL     1      -2.299  -1.607   0.614  1.00  0.00           H  
HETATM   18  H8  UNL     1      -2.697  -0.347   1.811  1.00  0.00           H  
HETATM   19  H9  UNL     1      -3.635  -0.035  -0.472  1.00  0.00           H  
HETATM   20  H10 UNL     1      -2.678   1.387   0.183  1.00  0.00           H  
HETATM   21  H11 UNL     1      -1.514  -0.706  -1.655  1.00  0.00           H  
HETATM   22  H12 UNL     1      -2.091   0.944  -2.223  1.00  0.00           H  
HETATM   23  H13 UNL     1       0.279   1.325  -1.610  1.00  0.00           H  
HETATM   24  H14 UNL     1      -0.658   1.790  -0.098  1.00  0.00           H  
CONECT    1    2   11   12   13
CONECT    2    3    3    4
CONECT    4    5
CONECT    5    6   10   14
CONECT    6    7   15   16
CONECT    7    8   17   18
CONECT    8    9   19   20
CONECT    9   10   21   22
CONECT   10   23   24
END
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SMILES for HMDB0031352 (Cyclohexyl acetate)

CC(=O)OC1CCCCC1
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INCHI for HMDB0031352 (Cyclohexyl acetate)

InChI=1S/C8H14O2/c1-7(9)10-8-5-3-2-4-6-8/h8H,2-6H2,1H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Cyclohexyl acetic acidGenerator
Acetic acid cyclohexyl esterHMDB
Acetic acid, cyclohexyl esterHMDB
Adronal acetateHMDB
Cyclohexane acetateHMDB
Cyclohexanol, acetateHMDB
CyclohexanolazetatHMDB
Cyclohexanyl acetateHMDB
Cyclohexyl ester OF acetic acidHMDB
Cyclohexylester kyseliny octoveHMDB
FEMA 2349HMDB
H.a. solventHMDB
Hexalin acetateHMDB
Chemical FormulaC8H14O2
Average Molecular Weight142.1956
Monoisotopic Molecular Weight142.099379692
IUPAC Namecyclohexyl acetate
Traditional Namecyclohexyl acetate
CAS Registry Number622-45-7
SMILES
CC(=O)OC1CCCCC1
InChI Identifier
InChI=1S/C8H14O2/c1-7(9)10-8-5-3-2-4-6-8/h8H,2-6H2,1H3
InChI KeyYYLLIJHXUHJATK-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 Descriptors
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Industrial application
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point-65 °CNot Available
Boiling Point175.00 to 177.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility453.8 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP2.640The 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 IDFDB003417
KNApSAcK IDNot Available
Chemspider ID11647
KEGG Compound IDC12297
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound12146
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1006021
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.. .