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Showing NP-Card for Decanal (NP0000735)

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Record Information
Version1.0
Created at2009-01-29 16:48:36 UTC
Updated at2021-08-19 23:58:24 UTC
NP-MRD IDNP0000735
Secondary Accession NumbersNone
Natural Product Identification
Common NameDecanal
DescriptionDecanal, also known as 1-decyl aldehyde or capraldehyde, belongs to the class of organic compounds known as medium-chain aldehydes. These are an aldehyde with a chain length containing between 6 and 12 carbon atoms. Thus, decanal is considered to be a fatty aldehyde lipid molecule. Decanal is a very hydrophobic molecule, practically insoluble in water, and relatively neutral. Decanal exists in all eukaryotes, ranging from yeast to humans. Decanal is a sweet, aldehydic, and citrus tasting compound. Decanal is found, on average, in the highest concentration within a few different foods, such as corianders, dills, and gingers and in a lower concentration in limes, sweet oranges, and safflowers. Decanal has also been detected, but not quantified, in several different foods, such as fishes, cauliflowers, citrus, fats and oils, and lemon grass. This could make decanal a potential biomarker for the consumption of these foods. Decanal is a potentially toxic compound. Decanal, with regard to humans, has been found to be associated with several diseases such as uremia, asthma, and perillyl alcohol administration for cancer treatment; decanal has also been linked to the inborn metabolic disorder celiac disease. Decanal occurs naturally and is used in fragrances and flavoring. Chronic exposure of uremic toxins can lead to a number of conditions including renal damage, chronic kidney disease and cardiovascular disease. Uremic toxins tend to accumulate in the blood either through dietary excess or through poor filtration by the kidneys.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for NP0000735 (Decanal)


  Mrv1652303202019002D          

 11 10  0  0  0  0            999 V2000
    8.5438  -15.1833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8271  -15.5990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2749  -15.5990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9845  -15.1762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2777  -15.1619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5538  -15.5704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1274  -15.5775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8442  -15.1690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6940  -15.5847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4179  -15.1690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9944  -15.5632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  9  4  1  0  0  0  0
  6  5  1  0  0  0  0
 11  5  1  0  0  0  0
  8  6  1  0  0  0  0
 10  7  1  0  0  0  0
  8  7  1  0  0  0  0
 10  9  1  0  0  0  0
M  END
Download

3D MOL for NP0000735 (Decanal)

HMDB0011623
     RDKit          3D
Decanal
 31 30  0  0  0  0  0  0  0  0999 V2000
   -2.8201   -1.3786   -0.6499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4003   -0.0051   -0.3773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2851    1.0175   -0.4134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2832    0.6242    0.6705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1701    1.6443    0.6351 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8680    1.3409    1.6848 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5093   -0.0049    1.5219 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1803   -0.0725    0.1829 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8636   -1.3950   -0.0620 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4847   -1.3533   -1.3943 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3916   -0.3678   -2.0790 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0580   -1.3225   -1.4424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6289   -2.0532   -1.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3395   -1.8103    0.2489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8208   -0.0026    0.6634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2290    0.2437   -1.0438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8335    0.9703   -1.4100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6951    2.0181   -0.1731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8934   -0.3888    0.4722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7881    0.6075    1.6501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5750    2.6768    0.7980 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3353    1.6871   -0.3423 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4379    1.4863    2.7007 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6285    2.1728    1.5975 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7387   -0.8013    1.5584 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2153   -0.2284    2.3543 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3778   -0.0097   -0.6069 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9235    0.7348    0.1083 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6737   -1.5831    0.6976 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1666   -2.2436   -0.0295 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0254   -2.2036   -1.7634 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  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  2  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  2 16  1  0
  3 17  1  0
  3 18  1  0
  4 19  1  0
  4 20  1  0
  5 21  1  0
  5 22  1  0
  6 23  1  0
  6 24  1  0
  7 25  1  0
  7 26  1  0
  8 27  1  0
  8 28  1  0
  9 29  1  0
  9 30  1  0
 10 31  1  0
M  END
Download

3D SDF for NP0000735 (Decanal)


  Mrv1652303202019002D          

 11 10  0  0  0  0            999 V2000
    8.5438  -15.1833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8271  -15.5990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2749  -15.5990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9845  -15.1762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2777  -15.1619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5538  -15.5704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1274  -15.5775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8442  -15.1690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6940  -15.5847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4179  -15.1690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9944  -15.5632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  9  4  1  0  0  0  0
  6  5  1  0  0  0  0
 11  5  1  0  0  0  0
  8  6  1  0  0  0  0
 10  7  1  0  0  0  0
  8  7  1  0  0  0  0
 10  9  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0000735

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCC=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H20O/c1-2-3-4-5-6-7-8-9-10-11/h10H,2-9H2,1H3

> <INCHI_KEY>
KSMVZQYAVGTKIV-UHFFFAOYSA-N

> <FORMULA>
C10H20O

> <MOLECULAR_WEIGHT>
156.2652

> <EXACT_MASS>
156.151415262

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
20.660760737103878

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
decanal

> <ALOGPS_LOGP>
4.44

> <JCHEM_LOGP>
3.4305545353333335

> <ALOGPS_LOGS>
-4.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.785514020424962

> <JCHEM_PKA_STRONGEST_BASIC>
-6.944305999531455

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
48.55219999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.72e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
decanal

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for NP0000735 (Decanal)

HMDB0011623
     RDKit          3D
Decanal
 31 30  0  0  0  0  0  0  0  0999 V2000
   -2.8201   -1.3786   -0.6499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4003   -0.0051   -0.3773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2851    1.0175   -0.4134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2832    0.6242    0.6705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1701    1.6443    0.6351 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8680    1.3409    1.6848 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5093   -0.0049    1.5219 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1803   -0.0725    0.1829 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8636   -1.3950   -0.0620 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4847   -1.3533   -1.3943 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3916   -0.3678   -2.0790 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0580   -1.3225   -1.4424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6289   -2.0532   -1.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3395   -1.8103    0.2489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8208   -0.0026    0.6634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2290    0.2437   -1.0438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8335    0.9703   -1.4100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6951    2.0181   -0.1731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8934   -0.3888    0.4722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7881    0.6075    1.6501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5750    2.6768    0.7980 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3353    1.6871   -0.3423 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4379    1.4863    2.7007 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6285    2.1728    1.5975 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7387   -0.8013    1.5584 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2153   -0.2284    2.3543 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3778   -0.0097   -0.6069 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9235    0.7348    0.1083 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6737   -1.5831    0.6976 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1666   -2.2436   -0.0295 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0254   -2.2036   -1.7634 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  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  2  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  2 16  1  0
  3 17  1  0
  3 18  1  0
  4 19  1  0
  4 20  1  0
  5 21  1  0
  5 22  1  0
  6 23  1  0
  6 24  1  0
  7 25  1  0
  7 26  1  0
  8 27  1  0
  8 28  1  0
  9 29  1  0
  9 30  1  0
 10 31  1  0
M  END
Download

PDB for NP0000735 (Decanal)

HEADER    PROTEIN                                 20-MAR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-MAR-20         0                                  
HETATM    1  C   UNK     0      15.948 -28.342   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      14.611 -29.118   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      17.313 -29.118   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      18.638 -28.329   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      26.652 -28.302   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      25.300 -29.065   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      22.638 -29.078   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      23.976 -28.315   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      19.962 -29.091   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      21.313 -28.315   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      27.990 -29.051   0.000  0.00  0.00           C+0
CONECT    1    2    3                                                       
CONECT    2    1                                                            
CONECT    3    1    4                                                       
CONECT    4    3    9                                                       
CONECT    5    6   11                                                       
CONECT    6    5    8                                                       
CONECT    7   10    8                                                       
CONECT    8    6    7                                                       
CONECT    9    4   10                                                       
CONECT   10    7    9                                                       
CONECT   11    5                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   20    0
END
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3D PDB for NP0000735 (Decanal)

COMPND    HMDB0011623
HETATM    1  C1  UNL     1      -2.820  -1.379  -0.650  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.400  -0.005  -0.377  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.285   1.018  -0.413  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.283   0.624   0.671  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.170   1.644   0.635  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.868   1.341   1.685  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.509  -0.005   1.522  1.00  0.00           C  
HETATM    8  C8  UNL     1       2.180  -0.073   0.183  1.00  0.00           C  
HETATM    9  C9  UNL     1       2.864  -1.395  -0.062  1.00  0.00           C  
HETATM   10  C10 UNL     1       3.485  -1.353  -1.394  1.00  0.00           C  
HETATM   11  O1  UNL     1       3.392  -0.368  -2.079  1.00  0.00           O  
HETATM   12  H1  UNL     1      -2.058  -1.322  -1.442  1.00  0.00           H  
HETATM   13  H2  UNL     1      -3.629  -2.053  -1.016  1.00  0.00           H  
HETATM   14  H3  UNL     1      -2.340  -1.810   0.249  1.00  0.00           H  
HETATM   15  H4  UNL     1      -3.821  -0.003   0.663  1.00  0.00           H  
HETATM   16  H5  UNL     1      -4.229   0.244  -1.044  1.00  0.00           H  
HETATM   17  H6  UNL     1      -1.834   0.970  -1.410  1.00  0.00           H  
HETATM   18  H7  UNL     1      -2.695   2.018  -0.173  1.00  0.00           H  
HETATM   19  H8  UNL     1      -0.893  -0.389   0.472  1.00  0.00           H  
HETATM   20  H9  UNL     1      -1.788   0.607   1.650  1.00  0.00           H  
HETATM   21  H10 UNL     1      -0.575   2.677   0.798  1.00  0.00           H  
HETATM   22  H11 UNL     1       0.335   1.687  -0.342  1.00  0.00           H  
HETATM   23  H12 UNL     1       0.438   1.486   2.701  1.00  0.00           H  
HETATM   24  H13 UNL     1       1.628   2.173   1.598  1.00  0.00           H  
HETATM   25  H14 UNL     1       0.739  -0.801   1.558  1.00  0.00           H  
HETATM   26  H15 UNL     1       2.215  -0.228   2.354  1.00  0.00           H  
HETATM   27  H16 UNL     1       1.378  -0.010  -0.607  1.00  0.00           H  
HETATM   28  H17 UNL     1       2.924   0.735   0.108  1.00  0.00           H  
HETATM   29  H18 UNL     1       3.674  -1.583   0.698  1.00  0.00           H  
HETATM   30  H19 UNL     1       2.167  -2.244  -0.030  1.00  0.00           H  
HETATM   31  H20 UNL     1       4.025  -2.204  -1.763  1.00  0.00           H  
CONECT    1    2   12   13   14
CONECT    2    3   15   16
CONECT    3    4   17   18
CONECT    4    5   19   20
CONECT    5    6   21   22
CONECT    6    7   23   24
CONECT    7    8   25   26
CONECT    8    9   27   28
CONECT    9   10   29   30
CONECT   10   11   11   31
END
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SMILES for NP0000735 (Decanal)

CCCCCCCCCC=O
Download

INCHI for NP0000735 (Decanal)

InChI=1S/C10H20O/c1-2-3-4-5-6-7-8-9-10-11/h10H,2-9H2,1H3
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View in JSmolView NMR Assignments
Synonyms
ValueSource
1-DecanalChEBI
1-Decyl aldehydeChEBI
CapraldehydeChEBI
CaprinaldehydeChEBI
DecanaldehydeChEBI
N-DecaldehydeChEBI
N-DecanalChEBI
N-Decyl aldehydeChEBI
1-Decanal(mixed isomers)HMDB
Aldehyde C10HMDB
C-10 AldehydeHMDB
Capric aldehydeHMDB
Caprinic aldehydeHMDB
DecaldehydeHMDB
Decanal (acd/name 4.0)HMDB
Decyl aldehydeHMDB
Decylic aldehydeHMDB
N-Decanal (capric aldehyde)HMDB
DecanalMeSH
Chemical FormulaC10H20O
Average Mass156.2652 Da
Monoisotopic Mass156.15142 Da
IUPAC Namedecanal
Traditional Namedecanal
CAS Registry Number112-31-2
SMILES
CCCCCCCCCC=O
InChI Identifier
InChI=1S/C10H20O/c1-2-3-4-5-6-7-8-9-10-11/h10H,2-9H2,1H3
InChI KeyKSMVZQYAVGTKIV-UHFFFAOYSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
2D NMR[1H, 13C]-HSQC NMR Spectrum (2D, 600 MHz, CDCl3, experimental)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Allium cepaFooDB
    • Heikki Kallio and Lea Salorinne. Comparison of Onion Varieties by Headspace Gas Chromatography-Ma...
Anacardium occidentaleKNApSAcK Database
Anas platyrhynchosFooDB
AnatidaeFooDB
Anethum graveolensFooDB
Anser anserFooDB
Anthemis aciphyllaLOTUS Database
Anthemis aciphylla BOISS.var.discoidea BOISSKNApSAcK Database
Arctium lappaLOTUS Database
Arum maculatumLOTUS Database
Atalantia buxifoliaLOTUS Database
Averrhoa carambolaKNApSAcK Database
Bellis perennisLOTUS Database
Bison bisonFooDB
Bos taurusFooDB
Bos taurus X Bison bisonFooDB
Brassica oleracea var. botrytisFooDB
Bubalus bubalisFooDB
Cannabis sativaCannabisDB
      Not Available
Capillipedium parviflorumKNApSAcK Database
Capra aegagrus hircusFooDB
Carica papaya L.FooDB
Carthamus tinctoriusFooDB
Carum carviFooDB
Castanopsis cuspidataLOTUS Database
Centaurea atropurpureaKNApSAcK Database
Centaurea orientalisKNApSAcK Database
Centaurea sessilisKNApSAcK Database
CervidaeFooDB
Cervus canadensisFooDB
Cichorium endiviaLOTUS Database
Cistus creticusKNApSAcK Database
Citrus aurantiifoliaFooDB
Citrus aurantiumLOTUS Database
Citrus iyoLOTUS Database
Citrus junosLOTUS Database
Citrus limonFooDB
Citrus paradisiLOTUS Database
Citrus reticulataFooDB
Citrus sinensisLOTUS Database
Citrus sinensis L.KNApSAcK Database
Citrus wilsoniiLOTUS Database
Citrus X sinensis (L.) Osbeck (pro. sp.)FooDB
ColumbaFooDB
ColumbidaeFooDB
Coriandrum sativumKNApSAcK Database
Coriandrum sativum L.FooDB
Cucumis sativus L.FooDB
    • Ancheng Zhou and Roger F. McFeeters. Volatile Compounds in Cucumbers Fermented in Low-Salt Condit...
Cucurbita maximaLOTUS Database
Cymbopogon citratusFooDB
Cymbopogon flexuosusLOTUS Database
Daphne papyraceaLOTUS Database
Dittrichia graveolensKNApSAcK Database
Dromaius novaehollandiaeFooDB
Equus caballusFooDB
Eryngium foetidumLOTUS Database
Etlingera elatiorLOTUS Database
Eupatorium cannabinumLOTUS Database
Evernia prunastriLOTUS Database
Fragaria x ananassaLOTUS Database
Gallus gallusFooDB
Gymnodinium nagasakienseLOTUS Database
Hamamelis virginianaLOTUS Database
Helichrysum stoechasLOTUS Database
Houttuynia cordataKNApSAcK Database
Houttuynia emeiensisKNApSAcK Database
Lagopus mutaFooDB
LeporidaeFooDB
Lepus timidusFooDB
Litsea monopetalaKNApSAcK Database
Machilus bombycinaKNApSAcK Database
Malus domesticaLOTUS Database
Mandragora autumnalisKNApSAcK Database
Mangifera indicaKNApSAcK Database
Melanitta fuscaFooDB
Meleagris gallopavoFooDB
Micromeria bifloraLOTUS Database
Micromeria cristataLOTUS Database
Mikania cordifoliaLOTUS Database
Murraya paniculataKNApSAcK Database
Nepeta racemosaLOTUS Database
Numida meleagrisFooDB
OdocoileusFooDB
OryctolagusFooDB
Ovis ariesFooDB
Paeonia lactifloraLOTUS Database
Pelargonium endlicherianumLOTUS Database
Persicaria minorLOTUS Database
Phagnalon sordidumKNApSAcK Database
PhasianidaeFooDB
Phasianus colchicusFooDB
Pimenta racemosaLOTUS Database
Pinus sabinianaLOTUS Database
Piper sylvestreLOTUS Database
Pittosporum tobiraLOTUS Database
Pittosporum viridiflorumLOTUS Database
Platynereis dumeriliiLOTUS Database
Polygala senegaLOTUS Database
Polygonum minusKNApSAcK Database
Porophyllum ruderaleLOTUS Database
Primula halleriPlant
Prunus aviumKNApSAcK Database
Prunus dulcisLOTUS Database
Rhodiola roseaPlant
Rhodiola rosea L.KNApSAcK Database
Rosa gallicaLOTUS Database
Ruta graveolensLOTUS Database
Santalum albumKNApSAcK Database
Solanum lycopersicumKNApSAcK Database
Solanum lycopersicum Mill.KNApSAcK Database
Solanum lycopersicum var. lycopersicumFooDB
Sorghum bicolorLOTUS Database
Spongiporus leucomallellus (Murril)-
Struthio camelusFooDB
Sus scrofaFooDB
Sus scrofa domesticaFooDB
Tagetes minutaLOTUS Database
Teucrium poliumLOTUS Database
Thymus longicaulisLOTUS Database
Tordylium apulumLOTUS Database
Triticum aestivumFooDB
Vaccinium macrocarponLOTUS Database
Vitex negundoLOTUS Database
Vitis viniferaLOTUS Database
Zea maysLOTUS Database
Zingiber officinaleFooDB
Species Where Detected
Species NameSourceReference
Ganoderma lucidumKNApSAcK Database
Homo sapiens (Exhaled breath)KNApSAcK Database
Homo sapiens (Skin)KNApSAcK Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as medium-chain aldehydes. These are an aldehyde with a chain length containing between 6 and 12 carbon atoms.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentMedium-chain aldehydes
Alternative Parents
Substituents
  • Medium-chain aldehyde
  • Alpha-hydrogen aldehyde
  • Organic oxide
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Physical Properties
StateLiquid
Experimental Properties
PropertyValueReference
Melting Point-5 °CNot Available
Boiling Point207.00 to 209.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility43.52 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP3.970 (est)The Good Scents Company Information System
Predicted Properties
PropertyValueSource
Water Solubility0.0077 g/LALOGPS
logP4.44ALOGPS
logP3.43ChemAxon
logS-4.3ALOGPS
pKa (Strongest Acidic)17.79ChemAxon
pKa (Strongest Basic)-6.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity48.55 m³·mol⁻¹ChemAxon
Polarizability20.66 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0011623
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB012768
KNApSAcK IDC00030099
Chemspider ID7883
KEGG Compound IDC12307
BioCyc IDCPD-8490
BiGG IDNot Available
Wikipedia LinkDecanal
METLIN IDNot Available
PubChem Compound8175
PDB IDNot Available
ChEBI ID31457
Good Scents IDrw1000171
References
General References
  1. Caldwell GS, Bentley MG, Olive PJ: The use of a brine shrimp (Artemia salina) bioassay to assess the toxicity of diatom extracts and short chain aldehydes. Toxicon. 2003 Sep;42(3):301-6. [PubMed:14559082 ]
  2. Zhang Z, Zhu L, Ma Y, Huang Y, Li G: Preparation of polypyrrole composite solid-phase microextraction fiber coatings by sol-gel technique for the trace analysis of polar biological volatile organic compounds. Analyst. 2013 Feb 21;138(4):1156-66. doi: 10.1039/c2an36231g. [PubMed:23282483 ]
  3. Duranton F, Cohen G, De Smet R, Rodriguez M, Jankowski J, Vanholder R, Argiles A: Normal and pathologic concentrations of uremic toxins. J Am Soc Nephrol. 2012 Jul;23(7):1258-70. doi: 10.1681/ASN.2011121175. Epub 2012 May 24. [PubMed:22626821 ]
  4. Su YC, Ho CL: Composition, in-vitro anticancer, and antimicrobial activities of the leaf essential oil of Machilus mushaensis from Taiwan. Nat Prod Commun. 2013 Feb;8(2):273-5. [PubMed:23513747 ]
  5. Wen YQ, He F, Zhu BQ, Lan YB, Pan QH, Li CY, Reeves MJ, Wang J: Free and glycosidically bound aroma compounds in cherry (Prunus avium L.). Food Chem. 2014;152:29-36. doi: 10.1016/j.foodchem.2013.11.092. Epub 2013 Nov 27. [PubMed:24444903 ]