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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 22:31:57 UTC

Update Date

2023-02-21 17:25:47 UTC

HMDB ID

HMDB0037292

Secondary Accession Numbers

HMDB37292

Metabolite Identification

Common Name

2-Butyl-3-phenyl-2-propen-1-al

Description

2-Butyl-3-phenyl-2-propen-1-al belongs to the class of organic compounds known as cinnamaldehydes. These are organic aromatic compounds containing a cinnamlaldehyde moiety, consisting of a benzene and an aldehyde group to form 3-phenylprop-2-enal. 2-Butyl-3-phenyl-2-propen-1-al is a floral, green, and herbal tasting compound. Based on a literature review very few articles have been published on 2-Butyl-3-phenyl-2-propen-1-al.

Structure

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

HMDB0037292
     RDKit          3D
2-Butyl-3-phenyl-2-propen-1-al
 30 30  0  0  0  0  0  0  0  0999 V2000
    2.8917    1.3428    0.9563 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7228    0.9106   -0.4812 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9028   -0.5913   -0.6153 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9053   -1.3480    0.2020 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4887   -0.9837   -0.2722 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0954   -1.3194   -1.6110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0458   -1.1507   -2.0354 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3427   -0.4526    0.5660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6881   -0.0613    0.2383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7172   -0.6823    0.9771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0005   -0.3224    0.7655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3044    0.6432   -0.1638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2873    1.2525   -0.8890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9763    0.9005   -0.6879 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8886    2.4687    0.9417 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8839    1.0227    1.3534 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0503    0.9867    1.5630 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7240    1.2127   -0.8248 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4670    1.4442   -1.0786 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9074   -0.8456   -0.2247 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8656   -0.9179   -1.6616 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0298   -1.0335    1.2577 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0734   -2.4197    0.1367 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8008   -1.7511   -2.3401 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0269   -0.2973    1.6033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4609   -1.4524    1.7167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7849   -0.8201    1.3531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3469    0.8914   -0.2920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5903    2.0013   -1.6020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1791    1.3718   -1.2264 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  2  0
  5  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  2 19  1  0
  3 20  1  0
  3 21  1  0
  4 22  1  0
  4 23  1  0
  6 24  1  0
  8 25  1  0
 10 26  1  0
 11 27  1  0
 12 28  1  0
 13 29  1  0
 14 30  1  0
M  END

HMDB0037292
     RDKit          3D
2-Butyl-3-phenyl-2-propen-1-al
 30 30  0  0  0  0  0  0  0  0999 V2000
    2.8917    1.3428    0.9563 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7228    0.9106   -0.4812 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9028   -0.5913   -0.6153 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9053   -1.3480    0.2020 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4887   -0.9837   -0.2722 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0954   -1.3194   -1.6110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0458   -1.1507   -2.0354 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3427   -0.4526    0.5660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6881   -0.0613    0.2383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7172   -0.6823    0.9771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0005   -0.3224    0.7655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3044    0.6432   -0.1638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2873    1.2525   -0.8890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9763    0.9005   -0.6879 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8886    2.4687    0.9417 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8839    1.0227    1.3534 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0503    0.9867    1.5630 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7240    1.2127   -0.8248 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4670    1.4442   -1.0786 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9074   -0.8456   -0.2247 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8656   -0.9179   -1.6616 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0298   -1.0335    1.2577 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0734   -2.4197    0.1367 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8008   -1.7511   -2.3401 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0269   -0.2973    1.6033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4609   -1.4524    1.7167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7849   -0.8201    1.3531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3469    0.8914   -0.2920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5903    2.0013   -1.6020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1791    1.3718   -1.2264 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  2  0
  5  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  2 19  1  0
  3 20  1  0
  3 21  1  0
  4 22  1  0
  4 23  1  0
  6 24  1  0
  8 25  1  0
 10 26  1  0
 11 27  1  0
 12 28  1  0
 13 29  1  0
 14 30  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       5.335   9.240   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.001   8.470   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -0.770   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   6.160   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.001   3.850   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  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    7                                                       
CONECT    4    5    6                                                       
CONECT    5    4    8                                                       
CONECT    6    4    9                                                       
CONECT    7    3   13                                                       
CONECT    8    5   12                                                       
CONECT    9    6   12                                                       
CONECT   10   12   13                                                       
CONECT   11   13   14                                                       
CONECT   12    8    9   10                                                  
CONECT   13    7   10   11                                                  
CONECT   14   11                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   28    0
END

COMPND    HMDB0037292
HETATM    1  C1  UNL     1       2.892   1.343   0.956  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.723   0.911  -0.481  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.903  -0.591  -0.615  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.905  -1.348   0.202  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.489  -0.984  -0.272  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.095  -1.319  -1.611  1.00  0.00           C  
HETATM    7  O1  UNL     1      -1.046  -1.151  -2.035  1.00  0.00           O  
HETATM    8  C7  UNL     1      -0.343  -0.453   0.566  1.00  0.00           C  
HETATM    9  C8  UNL     1      -1.688  -0.061   0.238  1.00  0.00           C  
HETATM   10  C9  UNL     1      -2.717  -0.682   0.977  1.00  0.00           C  
HETATM   11  C10 UNL     1      -4.001  -0.322   0.766  1.00  0.00           C  
HETATM   12  C11 UNL     1      -4.304   0.643  -0.164  1.00  0.00           C  
HETATM   13  C12 UNL     1      -3.287   1.252  -0.889  1.00  0.00           C  
HETATM   14  C13 UNL     1      -1.976   0.900  -0.688  1.00  0.00           C  
HETATM   15  H1  UNL     1       2.889   2.469   0.942  1.00  0.00           H  
HETATM   16  H2  UNL     1       3.884   1.023   1.353  1.00  0.00           H  
HETATM   17  H3  UNL     1       2.050   0.987   1.563  1.00  0.00           H  
HETATM   18  H4  UNL     1       1.724   1.213  -0.825  1.00  0.00           H  
HETATM   19  H5  UNL     1       3.467   1.444  -1.079  1.00  0.00           H  
HETATM   20  H6  UNL     1       3.907  -0.846  -0.225  1.00  0.00           H  
HETATM   21  H7  UNL     1       2.866  -0.918  -1.662  1.00  0.00           H  
HETATM   22  H8  UNL     1       2.030  -1.033   1.258  1.00  0.00           H  
HETATM   23  H9  UNL     1       2.073  -2.420   0.137  1.00  0.00           H  
HETATM   24  H10 UNL     1       0.801  -1.751  -2.340  1.00  0.00           H  
HETATM   25  H11 UNL     1       0.027  -0.297   1.603  1.00  0.00           H  
HETATM   26  H12 UNL     1      -2.461  -1.452   1.717  1.00  0.00           H  
HETATM   27  H13 UNL     1      -4.785  -0.820   1.353  1.00  0.00           H  
HETATM   28  H14 UNL     1      -5.347   0.891  -0.292  1.00  0.00           H  
HETATM   29  H15 UNL     1      -3.590   2.001  -1.602  1.00  0.00           H  
HETATM   30  H16 UNL     1      -1.179   1.372  -1.226  1.00  0.00           H  
CONECT    1    2   15   16   17
CONECT    2    3   18   19
CONECT    3    4   20   21
CONECT    4    5   22   23
CONECT    5    6    8    8
CONECT    6    7    7   24
CONECT    8    9   25
CONECT    9   10   10   14
CONECT   10   11   26
CONECT   11   12   12   27
CONECT   12   13   28
CONECT   13   14   14   29
CONECT   14   30
END

HMDB0037292
     RDKit          3D
2-Butyl-3-phenyl-2-propen-1-al
 30 30  0  0  0  0  0  0  0  0999 V2000
    2.8917    1.3428    0.9563 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7228    0.9106   -0.4812 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9028   -0.5913   -0.6153 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9053   -1.3480    0.2020 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4887   -0.9837   -0.2722 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0954   -1.3194   -1.6110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0458   -1.1507   -2.0354 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3427   -0.4526    0.5660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6881   -0.0613    0.2383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7172   -0.6823    0.9771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0005   -0.3224    0.7655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3044    0.6432   -0.1638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2873    1.2525   -0.8890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9763    0.9005   -0.6879 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8886    2.4687    0.9417 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8839    1.0227    1.3534 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0503    0.9867    1.5630 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7240    1.2127   -0.8248 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4670    1.4442   -1.0786 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9074   -0.8456   -0.2247 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8656   -0.9179   -1.6616 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0298   -1.0335    1.2577 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0734   -2.4197    0.1367 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8008   -1.7511   -2.3401 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0269   -0.2973    1.6033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4609   -1.4524    1.7167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7849   -0.8201    1.3531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3469    0.8914   -0.2920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5903    2.0013   -1.6020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1791    1.3718   -1.2264 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  2  0
  5  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  2 19  1  0
  3 20  1  0
  3 21  1  0
  4 22  1  0
  4 23  1  0
  6 24  1  0
  8 25  1  0
 10 26  1  0
 11 27  1  0
 12 28  1  0
 13 29  1  0
 14 30  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-(Phenylmethylene)-hexanal	HMDB
2-(Phenylmethylene)hexanal	HMDB
2-(Phenylmethylene)hexanal, 9ci	HMDB
2-Benzylidenehexanal	HMDB
a-Butylcinnamaldehyde	HMDB
alpha-Butyl-beta-phenylacrolein	HMDB
alpha-Butyl-cinnamaldehyde	HMDB
alpha-Butylcinnamaldehyde	HMDB
alpha-Butylcinnamic aldehyde	HMDB
alpha-N-Butyl-beta-phenylacrolein	HMDB
Butyl cinnamic aldehyde	HMDB
FEMA 2191	HMDB

Chemical Formula

C₁₃H₁₆O

Average Molecular Weight

188.2655

Monoisotopic Molecular Weight

188.120115134

IUPAC Name

(2Z)-2-(phenylmethylidene)hexanal

Traditional Name

(2Z)-2-(phenylmethylidene)hexanal

CAS Registry Number

7492-44-6

SMILES

CCCC\C(C=O)=C\C1=CC=CC=C1

InChI Identifier

InChI=1S/C13H16O/c1-2-3-7-13(11-14)10-12-8-5-4-6-9-12/h4-6,8-11H,2-3,7H2,1H3/b13-10-

InChI Key

GFBCBQNBXRPRQD-RAXLEYEMSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cinnamaldehydes. These are organic aromatic compounds containing a cinnamlaldehyde moiety, consisting of a benzene and an aldehyde group to form 3-phenylprop-2-enal.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Cinnamaldehydes

Sub Class

Not Available

Direct Parent

Cinnamaldehydes

Alternative Parents

Substituents

Cinnamaldehyde
Benzenoid
Monocyclic benzene moiety
Enal
Alpha,beta-unsaturated aldehyde
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aldehyde
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Cellular substructure

Membrane (HMDB: HMDB0037292)
Cell membrane (HMDB: HMDB0037292)

Source

Exogenous

Exogenous (HMDB: HMDB0037292)

Food

Food (HMDB: HMDB0037292)

Endogenous

Plant

Plant (HMDB: HMDB0037292)

Process

Not Available

Role

Industrial application

Food and nutrition

Food additive

Flavoring agent

Flavoring Agent (HMDB: HMDB0037292)

Biological role

Nutrient (HMDB: HMDB0037292)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	265.00 °C. @ 760.00 mm Hg	The Good Scents Company Information System
Water Solubility	26.42 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	3.847 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.024 g/L	ALOGPS
logP	3.49	ALOGPS
logP	3.71	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Basic)	-4.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	17.07 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	60.29 m³·mol⁻¹	ChemAxon
Polarizability	22.51 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	147.819	31661259
DarkChem	[M-H]-	142.465	31661259
DeepCCS	[M+H]+	148.804	30932474
DeepCCS	[M-H]-	145.521	30932474
DeepCCS	[M-2H]-	181.843	30932474
DeepCCS	[M+Na]+	157.398	30932474
AllCCS	[M+H]+	143.4	32859911
AllCCS	[M+H-H2O]+	139.2	32859911
AllCCS	[M+NH4]+	147.3	32859911
AllCCS	[M+Na]+	148.5	32859911
AllCCS	[M-H]-	148.0	32859911
AllCCS	[M+Na-2H]-	148.8	32859911
AllCCS	[M+HCOO]-	149.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-Butyl-3-phenyl-2-propen-1-al	CCCC\C(C=O)=C\C1=CC=CC=C1	2109.4	Standard polar	33892256
2-Butyl-3-phenyl-2-propen-1-al	CCCC\C(C=O)=C\C1=CC=CC=C1	1520.0	Standard non polar	33892256
2-Butyl-3-phenyl-2-propen-1-al	CCCC\C(C=O)=C\C1=CC=CC=C1	1549.2	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Butyl-3-phenyl-2-propen-1-al GC-MS (Non-derivatized) - 70eV, Positive	splash10-002f-7900000000-c5350e320cb167db778d	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Butyl-3-phenyl-2-propen-1-al 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 - 2-Butyl-3-phenyl-2-propen-1-al 10V, Positive-QTOF	splash10-000i-1900000000-8b18c6e250c08dd418db	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Butyl-3-phenyl-2-propen-1-al 20V, Positive-QTOF	splash10-052v-9600000000-7eb106f7cd02f6a5c886	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Butyl-3-phenyl-2-propen-1-al 40V, Positive-QTOF	splash10-0006-9200000000-6856d8c3d422aea54b92	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Butyl-3-phenyl-2-propen-1-al 10V, Negative-QTOF	splash10-000i-0900000000-39dac3ddf52589e47420	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Butyl-3-phenyl-2-propen-1-al 20V, Negative-QTOF	splash10-0a4r-0900000000-e5c521c0401da4c6404d	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Butyl-3-phenyl-2-propen-1-al 40V, Negative-QTOF	splash10-0a4i-3900000000-abc80c5e220f31fa3465	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Butyl-3-phenyl-2-propen-1-al 10V, Negative-QTOF	splash10-052r-0900000000-0db16e8b94f8659ee44a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Butyl-3-phenyl-2-propen-1-al 20V, Negative-QTOF	splash10-052r-3900000000-f26eb5f85108d52e7a47	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Butyl-3-phenyl-2-propen-1-al 40V, Negative-QTOF	splash10-0fr6-6900000000-fa4db49668dc51b75ade	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Butyl-3-phenyl-2-propen-1-al 10V, Positive-QTOF	splash10-000i-1900000000-d603b86305c18b02b1b3	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Butyl-3-phenyl-2-propen-1-al 20V, Positive-QTOF	splash10-0006-9700000000-63c9877b0350cea7be89	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Butyl-3-phenyl-2-propen-1-al 40V, Positive-QTOF	splash10-00mo-9700000000-32fed20715c7f8547930	2021-09-23	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

Membrane

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

FDB016311

KNApSAcK ID

Not Available

Chemspider ID

19540134

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5853596

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1013171

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 2-Butyl-3-phenyl-2-propen-1-al (HMDB0037292)

MOL for HMDB0037292 (2-Butyl-3-phenyl-2-propen-1-al)

3D MOL for HMDB0037292 (2-Butyl-3-phenyl-2-propen-1-al)

3D SDF for HMDB0037292 (2-Butyl-3-phenyl-2-propen-1-al)

3D-SDF for HMDB0037292 (2-Butyl-3-phenyl-2-propen-1-al)

PDB for HMDB0037292 (2-Butyl-3-phenyl-2-propen-1-al)

3D PDB for HMDB0037292 (2-Butyl-3-phenyl-2-propen-1-al)

SMILES for HMDB0037292 (2-Butyl-3-phenyl-2-propen-1-al)

INCHI for HMDB0037292 (2-Butyl-3-phenyl-2-propen-1-al)

Structure for HMDB0037292 (2-Butyl-3-phenyl-2-propen-1-al)

3D Structure for HMDB0037292 (2-Butyl-3-phenyl-2-propen-1-al)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

IR Spectra