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Showing metabocard for 6-Phenyl-3-hexen-2-one (HMDB0031622)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:44:25 UTC
Update Date2023-02-21 17:21:01 UTC
HMDB IDHMDB0031622
Secondary Accession Numbers
  • HMDB31622
Metabolite Identification
Common Name6-Phenyl-3-hexen-2-one
Description6-Phenyl-3-hexen-2-one belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene. Based on a literature review very few articles have been published on 6-Phenyl-3-hexen-2-one.
Structure
Data?1677000061
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0031622 (6-Phenyl-3-hexen-2-one)


  Mrv0541 05061306022D          

 13 13  0  0  0  0            999 V2000
    1.4289    4.9500    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
    0.0000    3.3000    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    3.7125    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
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    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
    0.0000    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  6  5  1  0  0  0  0
  7  5  2  0  0  0  0
  8  3  1  0  0  0  0
  9  4  2  0  0  0  0
 10  6  1  0  0  0  0
 11  1  1  0  0  0  0
 11  7  1  0  0  0  0
 12  8  2  0  0  0  0
 12  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  2  0  0  0  0
M  END
Download

3D MOL for HMDB0031622 (6-Phenyl-3-hexen-2-one)

HMDB0031622
     RDKit          3D
6-Phenyl-3-hexen-2-one
 27 27  0  0  0  0  0  0  0  0999 V2000
   -4.7768    0.2279   -0.2027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9399   -0.0070   -1.4028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4791   -0.0079   -2.5360 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5037   -0.2399   -1.3291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8546   -0.2545   -0.1613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3889   -0.4950   -0.1210 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3482    0.6702    0.4989 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7919    0.3665    0.5074 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5441    0.7418   -0.5819 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9087    0.4629   -0.5907 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5138   -0.1777    0.4652 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7284   -0.5422    1.5465 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3758   -0.2706    1.5652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7587    1.2971    0.1206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8303   -0.0444   -0.3600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4030   -0.3620    0.6676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8927   -0.4112   -2.2004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3831   -0.0939    0.7467 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0139   -0.7836   -1.0968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2444   -1.3877    0.5490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0140    0.8130    1.5373 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1485    1.5953   -0.0867 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0923    1.2448   -1.4209 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4958    0.7508   -1.4308 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5724   -0.4052    0.4814 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1443   -1.0470    2.4046 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7913   -0.5714    2.4306 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  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  4 17  1  0
  5 18  1  0
  6 19  1  0
  6 20  1  0
  7 21  1  0
  7 22  1  0
  9 23  1  0
 10 24  1  0
 11 25  1  0
 12 26  1  0
 13 27  1  0
M  END
Download

3D SDF for HMDB0031622 (6-Phenyl-3-hexen-2-one)


  Mrv0541 05061306022D          

 13 13  0  0  0  0            999 V2000
    1.4289    4.9500    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
    0.0000    3.3000    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    3.7125    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
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    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
    0.0000    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  6  5  1  0  0  0  0
  7  5  2  0  0  0  0
  8  3  1  0  0  0  0
  9  4  2  0  0  0  0
 10  6  1  0  0  0  0
 11  1  1  0  0  0  0
 11  7  1  0  0  0  0
 12  8  2  0  0  0  0
 12  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031622

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)\C=C\CCC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H14O/c1-11(13)7-5-6-10-12-8-3-2-4-9-12/h2-5,7-9H,6,10H2,1H3/b7-5+

> <INCHI_KEY>
PHEPHOADHFLZJS-FNORWQNLSA-N

> <FORMULA>
C12H14O

> <MOLECULAR_WEIGHT>
174.239

> <EXACT_MASS>
174.10446507

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
20.685249794084662

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3E)-6-phenylhex-3-en-2-one

> <ALOGPS_LOGP>
3.04

> <JCHEM_LOGP>
3.2721491126666664

> <ALOGPS_LOGS>
-3.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.851406428204292

> <JCHEM_PKA_STRONGEST_BASIC>
-4.598957575417848

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
55.81300000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.95e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3E)-6-phenylhex-3-en-2-one

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0031622 (6-Phenyl-3-hexen-2-one)

HMDB0031622
     RDKit          3D
6-Phenyl-3-hexen-2-one
 27 27  0  0  0  0  0  0  0  0999 V2000
   -4.7768    0.2279   -0.2027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9399   -0.0070   -1.4028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4791   -0.0079   -2.5360 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5037   -0.2399   -1.3291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8546   -0.2545   -0.1613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3889   -0.4950   -0.1210 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3482    0.6702    0.4989 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7919    0.3665    0.5074 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5441    0.7418   -0.5819 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9087    0.4629   -0.5907 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5138   -0.1777    0.4652 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7284   -0.5422    1.5465 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3758   -0.2706    1.5652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7587    1.2971    0.1206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8303   -0.0444   -0.3600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4030   -0.3620    0.6676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8927   -0.4112   -2.2004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3831   -0.0939    0.7467 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0139   -0.7836   -1.0968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2444   -1.3877    0.5490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0140    0.8130    1.5373 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1485    1.5953   -0.0867 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0923    1.2448   -1.4209 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4958    0.7508   -1.4308 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5724   -0.4052    0.4814 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1443   -1.0470    2.4046 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7913   -0.5714    2.4306 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  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  4 17  1  0
  5 18  1  0
  6 19  1  0
  6 20  1  0
  7 21  1  0
  7 22  1  0
  9 23  1  0
 10 24  1  0
 11 25  1  0
 12 26  1  0
 13 27  1  0
M  END
Download

PDB for HMDB0031622 (6-Phenyl-3-hexen-2-one)

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       2.667   9.240   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       0.000   6.160   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334   6.930   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       1.334   8.470   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       0.000   9.240   0.000  0.00  0.00           O+0
CONECT    1   11                                                            
CONECT    2    3    4                                                       
CONECT    3    2    8                                                       
CONECT    4    2    9                                                       
CONECT    5    6    7                                                       
CONECT    6    5   10                                                       
CONECT    7    5   11                                                       
CONECT    8    3   12                                                       
CONECT    9    4   12                                                       
CONECT   10    6   12                                                       
CONECT   11    1    7   13                                                  
CONECT   12    8    9   10                                                  
CONECT   13   11                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   26    0
END
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3D PDB for HMDB0031622 (6-Phenyl-3-hexen-2-one)

COMPND    HMDB0031622
HETATM    1  C1  UNL     1      -4.777   0.228  -0.203  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.940  -0.007  -1.403  1.00  0.00           C  
HETATM    3  O1  UNL     1      -4.479  -0.008  -2.536  1.00  0.00           O  
HETATM    4  C3  UNL     1      -2.504  -0.240  -1.329  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.855  -0.254  -0.161  1.00  0.00           C  
HETATM    6  C5  UNL     1      -0.389  -0.495  -0.121  1.00  0.00           C  
HETATM    7  C6  UNL     1       0.348   0.670   0.499  1.00  0.00           C  
HETATM    8  C7  UNL     1       1.792   0.367   0.507  1.00  0.00           C  
HETATM    9  C8  UNL     1       2.544   0.742  -0.582  1.00  0.00           C  
HETATM   10  C9  UNL     1       3.909   0.463  -0.591  1.00  0.00           C  
HETATM   11  C10 UNL     1       4.514  -0.178   0.465  1.00  0.00           C  
HETATM   12  C11 UNL     1       3.728  -0.542   1.547  1.00  0.00           C  
HETATM   13  C12 UNL     1       2.376  -0.271   1.565  1.00  0.00           C  
HETATM   14  H1  UNL     1      -4.759   1.297   0.121  1.00  0.00           H  
HETATM   15  H2  UNL     1      -5.830  -0.044  -0.360  1.00  0.00           H  
HETATM   16  H3  UNL     1      -4.403  -0.362   0.668  1.00  0.00           H  
HETATM   17  H4  UNL     1      -1.893  -0.411  -2.200  1.00  0.00           H  
HETATM   18  H5  UNL     1      -2.383  -0.094   0.747  1.00  0.00           H  
HETATM   19  H6  UNL     1       0.014  -0.784  -1.097  1.00  0.00           H  
HETATM   20  H7  UNL     1      -0.244  -1.388   0.549  1.00  0.00           H  
HETATM   21  H8  UNL     1      -0.014   0.813   1.537  1.00  0.00           H  
HETATM   22  H9  UNL     1       0.149   1.595  -0.087  1.00  0.00           H  
HETATM   23  H10 UNL     1       2.092   1.245  -1.421  1.00  0.00           H  
HETATM   24  H11 UNL     1       4.496   0.751  -1.431  1.00  0.00           H  
HETATM   25  H12 UNL     1       5.572  -0.405   0.481  1.00  0.00           H  
HETATM   26  H13 UNL     1       4.144  -1.047   2.405  1.00  0.00           H  
HETATM   27  H14 UNL     1       1.791  -0.571   2.431  1.00  0.00           H  
CONECT    1    2   14   15   16
CONECT    2    3    3    4
CONECT    4    5    5   17
CONECT    5    6   18
CONECT    6    7   19   20
CONECT    7    8   21   22
CONECT    8    9    9   13
CONECT    9   10   23
CONECT   10   11   11   24
CONECT   11   12   25
CONECT   12   13   13   26
CONECT   13   27
END
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SMILES for HMDB0031622 (6-Phenyl-3-hexen-2-one)

CC(=O)\C=C\CCC1=CC=CC=C1
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INCHI for HMDB0031622 (6-Phenyl-3-hexen-2-one)

InChI=1S/C12H14O/c1-11(13)7-5-6-10-12-8-3-2-4-9-12/h2-5,7-9H,6,10H2,1H3/b7-5+
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View in JSmolView Stereo Labels
Synonyms
ValueSource
(3E)-6-Phenyl-3-hexen-2-oneHMDB
6-Phenylhex-3-en-2-oneHMDB
Chemical FormulaC12H14O
Average Molecular Weight174.239
Monoisotopic Molecular Weight174.10446507
IUPAC Name(3E)-6-phenylhex-3-en-2-one
Traditional Name(3E)-6-phenylhex-3-en-2-one
CAS Registry Number33046-41-2
SMILES
CC(=O)\C=C\CCC1=CC=CC=C1
InChI Identifier
InChI=1S/C12H14O/c1-11(13)7-5-6-10-12-8-3-2-4-9-12/h2-5,7-9H,6,10H2,1H3/b7-5+
InChI KeyPHEPHOADHFLZJS-FNORWQNLSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassNot Available
Direct ParentBenzene and substituted derivatives
Alternative Parents
Substituents
  • Monocyclic benzene moiety
  • Alpha,beta-unsaturated ketone
  • Enone
  • Acryloyl-group
  • Ketone
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility154.8 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.04 g/LALOGPS
logP3.04ALOGPS
logP3.27ChemAxon
logS-3.6ALOGPS
pKa (Strongest Acidic)19.85ChemAxon
pKa (Strongest Basic)-4.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity55.81 m³·mol⁻¹ChemAxon
Polarizability20.69 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
DeepCCS[M+H]+136.63230932474
DeepCCS[M-H]-134.08230932474
DeepCCS[M-2H]-169.82230932474
DeepCCS[M+Na]+144.47130932474
AllCCS[M+H]+138.132859911
AllCCS[M+H-H2O]+133.832859911
AllCCS[M+NH4]+142.232859911
AllCCS[M+Na]+143.432859911
AllCCS[M-H]-141.732859911
AllCCS[M+Na-2H]-142.532859911
AllCCS[M+HCOO]-143.532859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
6-Phenyl-3-hexen-2-oneCC(=O)\C=C\CCC1=CC=CC=C12235.5Standard polar33892256
6-Phenyl-3-hexen-2-oneCC(=O)\C=C\CCC1=CC=CC=C11448.1Standard non polar33892256
6-Phenyl-3-hexen-2-oneCC(=O)\C=C\CCC1=CC=CC=C11483.5Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
6-Phenyl-3-hexen-2-one,1TMS,isomer #1C=C(/C=C/CCC1=CC=CC=C1)O[Si](C)(C)C1634.2Semi standard non polar33892256
6-Phenyl-3-hexen-2-one,1TMS,isomer #1C=C(/C=C/CCC1=CC=CC=C1)O[Si](C)(C)C1563.6Standard non polar33892256
6-Phenyl-3-hexen-2-one,1TBDMS,isomer #1C=C(/C=C/CCC1=CC=CC=C1)O[Si](C)(C)C(C)(C)C1873.5Semi standard non polar33892256
6-Phenyl-3-hexen-2-one,1TBDMS,isomer #1C=C(/C=C/CCC1=CC=CC=C1)O[Si](C)(C)C(C)(C)C1815.6Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 6-Phenyl-3-hexen-2-one GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9500000000-59a8c12f57f465bcde4b2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 6-Phenyl-3-hexen-2-one GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Phenyl-3-hexen-2-one 10V, Positive-QTOFsplash10-056r-0900000000-711080af081bd51c02382016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Phenyl-3-hexen-2-one 20V, Positive-QTOFsplash10-0ar0-4900000000-b4d2803b92adaf2104e32016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Phenyl-3-hexen-2-one 40V, Positive-QTOFsplash10-0fr6-9300000000-1d3c926197318dbdae792016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Phenyl-3-hexen-2-one 10V, Negative-QTOFsplash10-00di-0900000000-ef97d049b176c5dfc0772016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Phenyl-3-hexen-2-one 20V, Negative-QTOFsplash10-00di-0900000000-6a2dd2ab5a6f033cb93d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Phenyl-3-hexen-2-one 40V, Negative-QTOFsplash10-0a6u-7900000000-8d4fb139011b04fc617e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Phenyl-3-hexen-2-one 10V, Positive-QTOFsplash10-05r0-2900000000-e6e73f365d72f31eec7e2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Phenyl-3-hexen-2-one 20V, Positive-QTOFsplash10-00mo-9600000000-019f7f3d8cb28f0a3e3b2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Phenyl-3-hexen-2-one 40V, Positive-QTOFsplash10-002f-9300000000-27074692a0729acafcca2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Phenyl-3-hexen-2-one 10V, Negative-QTOFsplash10-00di-0900000000-7e348a3518409b2410fd2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Phenyl-3-hexen-2-one 20V, Negative-QTOFsplash10-05fr-2900000000-837d620dd1e24e17a6e22021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Phenyl-3-hexen-2-one 40V, Negative-QTOFsplash10-0f96-9300000000-dc8a12d65fc7a726611d2021-09-24Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Membrane
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 IDFDB008260
KNApSAcK IDC00057348
Chemspider ID4519727
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5368427
PDB IDNot Available
ChEBI ID169674
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1827271
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.. .