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Showing metabocard for 4-(3-Methyl-2-butenoxy)-acetophenone (HMDB0302527)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-23 18:27:28 UTC
Update Date2021-09-23 18:27:29 UTC
HMDB IDHMDB0302527
Secondary Accession NumbersNone
Metabolite Identification
Common Name4-(3-Methyl-2-butenoxy)-acetophenone
Description4-(3-methyl-2-butenoxy)-acetophenone is a member of the class of compounds known as alkyl-phenylketones. Alkyl-phenylketones are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group. 4-(3-methyl-2-butenoxy)-acetophenone is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). 4-(3-methyl-2-butenoxy)-acetophenone can be found in lemon, which makes 4-(3-methyl-2-butenoxy)-acetophenone a potential biomarker for the consumption of this food product.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0302527 (4-(3-Methyl-2-butenoxy)-acetophenone)


  Mrv0541 02241212562D          

 15 15  0  0  0  0            999 V2000
   -1.1786    1.7973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8930    1.3848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8930    0.5598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1786    0.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4641    0.5598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4641    1.3848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1786    2.6223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4641    3.0348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4641    3.8598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2504    4.2723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2504    5.0973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9648    3.8598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1786   -0.6777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4641   -1.0902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8930   -1.0902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
  4 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
M  END
Download

3D MOL for HMDB0302527 (4-(3-Methyl-2-butenoxy)-acetophenone)

HMDB0302527
     RDKit          3D
4-(3-Methyl-2-butenoxy)-acetophenone
 31 31  0  0  0  0  0  0  0  0999 V2000
    5.6503    0.7964    0.3548 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5171    1.4077   -0.3730 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7041    2.4311   -1.0540 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2068    0.7780   -0.2623 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9944   -0.3558    0.4931 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7544   -0.9526    0.5981 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6532   -0.4337   -0.0586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5983   -1.0372    0.0482 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6625   -0.4316   -0.6609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8782   -1.2336   -0.4029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9336   -0.6806    0.1693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8954    0.7367    0.5492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1298   -1.5341    0.4053 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8665    0.7006   -0.8141 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1069    1.2931   -0.9160 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6226    1.1183    1.4229 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5904    1.2029   -0.0665 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6658   -0.3110    0.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8380   -0.7863    1.0201 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5924   -1.8495    1.1972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7845    0.6354   -0.4102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4189   -0.5697   -1.7487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8548   -2.2760   -0.7027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1212    0.9925    1.2900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8758    1.0033    0.9985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6895    1.3629   -0.3527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9574   -0.9326    0.8428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8499   -2.3744    1.1009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4225   -2.0196   -0.5419 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0210    1.1295   -1.3401 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2882    2.1899   -1.5100 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  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  3
 11 12  1  0
 11 13  1  0
  7 14  1  0
 14 15  2  0
 15  4  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  5 19  1  0
  6 20  1  0
  9 21  1  0
  9 22  1  0
 10 23  1  0
 12 24  1  0
 12 25  1  0
 12 26  1  0
 13 27  1  0
 13 28  1  0
 13 29  1  0
 14 30  1  0
 15 31  1  0
M  END
Download

3D SDF for HMDB0302527 (4-(3-Methyl-2-butenoxy)-acetophenone)


  Mrv0541 02241212562D          

 15 15  0  0  0  0            999 V2000
   -1.1786    1.7973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8930    1.3848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8930    0.5598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1786    0.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4641    0.5598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4641    1.3848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1786    2.6223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4641    3.0348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4641    3.8598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2504    4.2723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2504    5.0973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9648    3.8598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1786   -0.6777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4641   -1.0902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8930   -1.0902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
  4 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0302527

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)=CCOC1=CC=C(C=C1)C(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C13H16O2/c1-10(2)8-9-15-13-6-4-12(5-7-13)11(3)14/h4-8H,9H2,1-3H3

> <INCHI_KEY>
XOZOYJQWZNNARY-UHFFFAOYSA-N

> <FORMULA>
C13H16O2

> <MOLECULAR_WEIGHT>
204.2649

> <EXACT_MASS>
204.115029756

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
23.57812688446447

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-{4-[(3-methylbut-2-en-1-yl)oxy]phenyl}ethan-1-one

> <ALOGPS_LOGP>
3.02

> <JCHEM_LOGP>
2.734468158666668

> <ALOGPS_LOGS>
-3.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.271684656384597

> <JCHEM_PKA_STRONGEST_BASIC>
-4.872052981312696

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
62.0422

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.01e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-{4-[(3-methylbut-2-en-1-yl)oxy]phenyl}ethanone

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0302527 (4-(3-Methyl-2-butenoxy)-acetophenone)

HMDB0302527
     RDKit          3D
4-(3-Methyl-2-butenoxy)-acetophenone
 31 31  0  0  0  0  0  0  0  0999 V2000
    5.6503    0.7964    0.3548 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5171    1.4077   -0.3730 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7041    2.4311   -1.0540 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2068    0.7780   -0.2623 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9944   -0.3558    0.4931 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7544   -0.9526    0.5981 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6532   -0.4337   -0.0586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5983   -1.0372    0.0482 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6625   -0.4316   -0.6609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8782   -1.2336   -0.4029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9336   -0.6806    0.1693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8954    0.7367    0.5492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1298   -1.5341    0.4053 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8665    0.7006   -0.8141 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1069    1.2931   -0.9160 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6226    1.1183    1.4229 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5904    1.2029   -0.0665 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6658   -0.3110    0.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8380   -0.7863    1.0201 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5924   -1.8495    1.1972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7845    0.6354   -0.4102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4189   -0.5697   -1.7487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8548   -2.2760   -0.7027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1212    0.9925    1.2900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8758    1.0033    0.9985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6895    1.3629   -0.3527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9574   -0.9326    0.8428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8499   -2.3744    1.1009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4225   -2.0196   -0.5419 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0210    1.1295   -1.3401 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2882    2.1899   -1.5100 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  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  3
 11 12  1  0
 11 13  1  0
  7 14  1  0
 14 15  2  0
 15  4  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  5 19  1  0
  6 20  1  0
  9 21  1  0
  9 22  1  0
 10 23  1  0
 12 24  1  0
 12 25  1  0
 12 26  1  0
 13 27  1  0
 13 28  1  0
 13 29  1  0
 14 30  1  0
 15 31  1  0
M  END
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PDB for HMDB0302527 (4-(3-Methyl-2-butenoxy)-acetophenone)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -2.200   3.355   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.534   2.585   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.534   1.045   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.200   0.275   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.866   1.045   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.866   2.585   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -2.200   4.895   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -0.866   5.665   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.866   7.205   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.467   7.975   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.467   9.515   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.801   7.205   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.200  -1.265   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.866  -2.035   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -3.534  -2.035   0.000  0.00  0.00           O+0
CONECT    1    2    6    7                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   13                                                  
CONECT    5    4    6                                                       
CONECT    6    1    5                                                       
CONECT    7    1    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13    4   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   30    0
END
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3D PDB for HMDB0302527 (4-(3-Methyl-2-butenoxy)-acetophenone)

COMPND    HMDB0302527
HETATM    1  C1  UNL     1       5.650   0.796   0.355  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.517   1.408  -0.373  1.00  0.00           C  
HETATM    3  O1  UNL     1       4.704   2.431  -1.054  1.00  0.00           O  
HETATM    4  C3  UNL     1       3.207   0.778  -0.262  1.00  0.00           C  
HETATM    5  C4  UNL     1       2.994  -0.356   0.493  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.754  -0.953   0.598  1.00  0.00           C  
HETATM    7  C6  UNL     1       0.653  -0.434  -0.059  1.00  0.00           C  
HETATM    8  O2  UNL     1      -0.598  -1.037   0.048  1.00  0.00           O  
HETATM    9  C7  UNL     1      -1.663  -0.432  -0.661  1.00  0.00           C  
HETATM   10  C8  UNL     1      -2.878  -1.234  -0.403  1.00  0.00           C  
HETATM   11  C9  UNL     1      -3.934  -0.681   0.169  1.00  0.00           C  
HETATM   12  C10 UNL     1      -3.895   0.737   0.549  1.00  0.00           C  
HETATM   13  C11 UNL     1      -5.130  -1.534   0.405  1.00  0.00           C  
HETATM   14  C12 UNL     1       0.867   0.701  -0.814  1.00  0.00           C  
HETATM   15  C13 UNL     1       2.107   1.293  -0.916  1.00  0.00           C  
HETATM   16  H1  UNL     1       5.623   1.118   1.423  1.00  0.00           H  
HETATM   17  H2  UNL     1       6.590   1.203  -0.066  1.00  0.00           H  
HETATM   18  H3  UNL     1       5.666  -0.311   0.260  1.00  0.00           H  
HETATM   19  H4  UNL     1       3.838  -0.786   1.020  1.00  0.00           H  
HETATM   20  H5  UNL     1       1.592  -1.849   1.197  1.00  0.00           H  
HETATM   21  H6  UNL     1      -1.784   0.635  -0.410  1.00  0.00           H  
HETATM   22  H7  UNL     1      -1.419  -0.570  -1.749  1.00  0.00           H  
HETATM   23  H8  UNL     1      -2.855  -2.276  -0.703  1.00  0.00           H  
HETATM   24  H9  UNL     1      -3.121   0.992   1.290  1.00  0.00           H  
HETATM   25  H10 UNL     1      -4.876   1.003   0.998  1.00  0.00           H  
HETATM   26  H11 UNL     1      -3.689   1.363  -0.353  1.00  0.00           H  
HETATM   27  H12 UNL     1      -5.957  -0.933   0.843  1.00  0.00           H  
HETATM   28  H13 UNL     1      -4.850  -2.374   1.101  1.00  0.00           H  
HETATM   29  H14 UNL     1      -5.422  -2.020  -0.542  1.00  0.00           H  
HETATM   30  H15 UNL     1       0.021   1.129  -1.340  1.00  0.00           H  
HETATM   31  H16 UNL     1       2.288   2.190  -1.510  1.00  0.00           H  
CONECT    1    2   16   17   18
CONECT    2    3    3    4
CONECT    4    5    5   15
CONECT    5    6   19
CONECT    6    7    7   20
CONECT    7    8   14
CONECT    8    9
CONECT    9   10   21   22
CONECT   10   11   11   23
CONECT   11   12   13
CONECT   12   24   25   26
CONECT   13   27   28   29
CONECT   14   15   15   30
CONECT   15   31
END
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SMILES for HMDB0302527 (4-(3-Methyl-2-butenoxy)-acetophenone)

CC(C)=CCOC1=CC=C(C=C1)C(C)=O
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INCHI for HMDB0302527 (4-(3-Methyl-2-butenoxy)-acetophenone)

InChI=1S/C13H16O2/c1-10(2)8-9-15-13-6-4-12(5-7-13)11(3)14/h4-8H,9H2,1-3H3
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC13H16O2
Average Molecular Weight204.2649
Monoisotopic Molecular Weight204.115029756
IUPAC Name1-{4-[(3-methylbut-2-en-1-yl)oxy]phenyl}ethan-1-one
Traditional Name1-{4-[(3-methylbut-2-en-1-yl)oxy]phenyl}ethanone
CAS Registry NumberNot Available
SMILES
CC(C)=CCOC1=CC=C(C=C1)C(C)=O
InChI Identifier
InChI=1S/C13H16O2/c1-10(2)8-9-15-13-6-4-12(5-7-13)11(3)14/h4-8H,9H2,1-3H3
InChI KeyXOZOYJQWZNNARY-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentAlkyl-phenylketones
Alternative Parents
Substituents
  • Alkyl-phenylketone
  • Acetophenone
  • Phenoxy compound
  • Aryl alkyl ketone
  • Phenol ether
  • Benzoyl
  • Alkyl aryl ether
  • Benzenoid
  • Monocyclic benzene moiety
  • Ether
  • Organic oxide
  • Hydrocarbon derivative
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
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
logP3.02ALOGPS
logP2.73ChemAxon
logS-3.3ALOGPS
pKa (Strongest Acidic)16.27ChemAxon
pKa (Strongest Basic)-4.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity62.04 m³·mol⁻¹ChemAxon
Polarizability23.58 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]+145.1832859911
AllCCS[M+H-H2O]+141.19732859911
AllCCS[M+Na]+149.95332859911
AllCCS[M+NH4]+148.88532859911
AllCCS[M-H]-150.35732859911
AllCCS[M+Na-2H]-150.86632859911
AllCCS[M+HCOO]-151.51832859911
DeepCCS[M+H]+147.72730932474
DeepCCS[M-H]-145.36930932474
DeepCCS[M-2H]-180.52230932474
DeepCCS[M+Na]+156.0630932474

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-(3-Methyl-2-butenoxy)-acetophenone 10V, Positive-QTOFsplash10-0a4i-2490000000-0265dac37e3e953d22ad2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-(3-Methyl-2-butenoxy)-acetophenone 20V, Positive-QTOFsplash10-014i-9520000000-b64901f9dd021e344d552016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-(3-Methyl-2-butenoxy)-acetophenone 40V, Positive-QTOFsplash10-0gb9-9400000000-b4bd3d97d552f7a6264b2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-(3-Methyl-2-butenoxy)-acetophenone 10V, Negative-QTOFsplash10-0udi-0490000000-839f20cce920512653022016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-(3-Methyl-2-butenoxy)-acetophenone 20V, Negative-QTOFsplash10-000i-1920000000-1554daef284a0db567322016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-(3-Methyl-2-butenoxy)-acetophenone 40V, Negative-QTOFsplash10-00ku-6900000000-56dcc3b5ab7e36df8b1b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-(3-Methyl-2-butenoxy)-acetophenone 10V, Positive-QTOFsplash10-052r-3970000000-d9858afe50a1b86d5de22021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-(3-Methyl-2-butenoxy)-acetophenone 20V, Positive-QTOFsplash10-00kf-9300000000-f3446cc58fb897965a972021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-(3-Methyl-2-butenoxy)-acetophenone 40V, Positive-QTOFsplash10-0006-9400000000-d5d9d5372c5f9a4e25932021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-(3-Methyl-2-butenoxy)-acetophenone 10V, Negative-QTOFsplash10-000i-2900000000-2bf4456eb5bd1ceb9b202021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-(3-Methyl-2-butenoxy)-acetophenone 20V, Negative-QTOFsplash10-000f-7900000000-3b97c43af950f77b7e092021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-(3-Methyl-2-butenoxy)-acetophenone 40V, Negative-QTOFsplash10-014i-3900000000-88ac10b208189ee662272021-10-21Wishart 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 IDFDB005000
KNApSAcK IDNot Available
Chemspider ID8855058
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