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Showing metabocard for 4'-Methylacetophenone (HMDB0032608)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:50:45 UTC
Update Date2023-02-21 17:22:28 UTC
HMDB IDHMDB0032608
Secondary Accession Numbers
  • HMDB32608
Metabolite Identification
Common Name4'-Methylacetophenone
Description4'-Methylacetophenone, also known as melilot or sweet clover, 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. 4'-Methylacetophenone is a sweet, acetophenone, and bitter almond tasting compound. 4'-Methylacetophenone has been detected, but not quantified, in several different foods, such as citrus, garden tomato, pepper (spice), garden tomato (var.), and milk and milk products. This could make 4'-methylacetophenone a potential biomarker for the consumption of these foods.
Structure
Data?1677000148
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0032608 (4'-Methylacetophenone)


  Mrv1652303202019002D          

 10 10  0  0  0  0            999 V2000
    0.7145   -1.2375    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
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    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    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  7  1  1  0  0  0  0
  7  3  2  0  0  0  0
  7  4  1  0  0  0  0
  8  2  1  0  0  0  0
  9  5  2  0  0  0  0
  9  6  1  0  0  0  0
  9  8  1  0  0  0  0
 10  8  2  0  0  0  0
M  END
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3D MOL for HMDB0032608 (4'-Methylacetophenone)

HMDB0032608
     RDKit          3D
4'-Methylacetophenone
 20 20  0  0  0  0  0  0  0  0999 V2000
   -3.2229    0.7443   -0.0414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3471   -0.3056   -0.5721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8097   -1.2466   -1.2471 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9192   -0.2690   -0.3205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3902    0.7615    0.4223 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9816    0.8345    0.6881 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8096   -0.1613    0.1845 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2599   -0.0557    0.4837 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3014   -1.2041   -0.5628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0534   -1.2325   -0.7975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2624    0.3170    0.0343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9646    1.0527    0.9933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2298    1.6741   -0.6543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9898    1.5650    0.8396 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4068    1.6407    1.2711 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8048    0.5300   -0.2869 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4596    0.4399    1.4529 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6788   -1.0842    0.4340 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9661   -1.9673   -0.9440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4796   -2.0334   -1.3772 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
  7  9  1  0
  9 10  2  0
 10  4  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  5 14  1  0
  6 15  1  0
  8 16  1  0
  8 17  1  0
  8 18  1  0
  9 19  1  0
 10 20  1  0
M  END
Download

3D SDF for HMDB0032608 (4'-Methylacetophenone)


  Mrv1652303202019002D          

 10 10  0  0  0  0            999 V2000
    0.7145   -1.2375    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
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    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    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  7  1  1  0  0  0  0
  7  3  2  0  0  0  0
  7  4  1  0  0  0  0
  8  2  1  0  0  0  0
  9  5  2  0  0  0  0
  9  6  1  0  0  0  0
  9  8  1  0  0  0  0
 10  8  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032608

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H10O/c1-7-3-5-9(6-4-7)8(2)10/h3-6H,1-2H3

> <INCHI_KEY>
GNKZMNRKLCTJAY-UHFFFAOYSA-N

> <FORMULA>
C9H10O

> <MOLECULAR_WEIGHT>
134.1751

> <EXACT_MASS>
134.073164942

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
15.245736080257778

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(4-methylphenyl)ethan-1-one

> <ALOGPS_LOGP>
2.11

> <JCHEM_LOGP>
2.0443147240000004

> <ALOGPS_LOGS>
-2.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.24068782709233

> <JCHEM_PKA_STRONGEST_BASIC>
-7.379150115231225

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
41.502

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.14e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
P-methylacetophenone

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0032608 (4'-Methylacetophenone)

HMDB0032608
     RDKit          3D
4'-Methylacetophenone
 20 20  0  0  0  0  0  0  0  0999 V2000
   -3.2229    0.7443   -0.0414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3471   -0.3056   -0.5721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8097   -1.2466   -1.2471 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9192   -0.2690   -0.3205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3902    0.7615    0.4223 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9816    0.8345    0.6881 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8096   -0.1613    0.1845 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2599   -0.0557    0.4837 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3014   -1.2041   -0.5628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0534   -1.2325   -0.7975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2624    0.3170    0.0343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9646    1.0527    0.9933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2298    1.6741   -0.6543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9898    1.5650    0.8396 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4068    1.6407    1.2711 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8048    0.5300   -0.2869 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4596    0.4399    1.4529 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6788   -1.0842    0.4340 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9661   -1.9673   -0.9440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4796   -2.0334   -1.3772 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
  7  9  1  0
  9 10  2  0
 10  4  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  5 14  1  0
  6 15  1  0
  8 16  1  0
  8 17  1  0
  8 18  1  0
  9 19  1  0
 10 20  1  0
M  END
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PDB for HMDB0032608 (4'-Methylacetophenone)

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       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       2.667   4.620   0.000  0.00  0.00           O+0
CONECT    1    7                                                            
CONECT    2    8                                                            
CONECT    3    5    7                                                       
CONECT    4    6    7                                                       
CONECT    5    3    9                                                       
CONECT    6    4    9                                                       
CONECT    7    1    3    4                                                  
CONECT    8    2    9   10                                                  
CONECT    9    5    6    8                                                  
CONECT   10    8                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   20    0
END
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3D PDB for HMDB0032608 (4'-Methylacetophenone)

COMPND    HMDB0032608
HETATM    1  C1  UNL     1      -3.223   0.744  -0.041  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.347  -0.306  -0.572  1.00  0.00           C  
HETATM    3  O1  UNL     1      -2.810  -1.247  -1.247  1.00  0.00           O  
HETATM    4  C3  UNL     1      -0.919  -0.269  -0.320  1.00  0.00           C  
HETATM    5  C4  UNL     1      -0.390   0.762   0.422  1.00  0.00           C  
HETATM    6  C5  UNL     1       0.982   0.834   0.688  1.00  0.00           C  
HETATM    7  C6  UNL     1       1.810  -0.161   0.184  1.00  0.00           C  
HETATM    8  C7  UNL     1       3.260  -0.056   0.484  1.00  0.00           C  
HETATM    9  C8  UNL     1       1.301  -1.204  -0.563  1.00  0.00           C  
HETATM   10  C9  UNL     1      -0.053  -1.232  -0.797  1.00  0.00           C  
HETATM   11  H1  UNL     1      -4.262   0.317   0.034  1.00  0.00           H  
HETATM   12  H2  UNL     1      -2.965   1.053   0.993  1.00  0.00           H  
HETATM   13  H3  UNL     1      -3.230   1.674  -0.654  1.00  0.00           H  
HETATM   14  H4  UNL     1      -0.990   1.565   0.840  1.00  0.00           H  
HETATM   15  H5  UNL     1       1.407   1.641   1.271  1.00  0.00           H  
HETATM   16  H6  UNL     1       3.805   0.530  -0.287  1.00  0.00           H  
HETATM   17  H7  UNL     1       3.460   0.440   1.453  1.00  0.00           H  
HETATM   18  H8  UNL     1       3.679  -1.084   0.434  1.00  0.00           H  
HETATM   19  H9  UNL     1       1.966  -1.967  -0.944  1.00  0.00           H  
HETATM   20  H10 UNL     1      -0.480  -2.033  -1.377  1.00  0.00           H  
CONECT    1    2   11   12   13
CONECT    2    3    3    4
CONECT    4    5    5   10
CONECT    5    6   14
CONECT    6    7    7   15
CONECT    7    8    9
CONECT    8   16   17   18
CONECT    9   10   10   19
CONECT   10   20
END
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SMILES for HMDB0032608 (4'-Methylacetophenone)

CC(=O)C1=CC=C(C)C=C1
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INCHI for HMDB0032608 (4'-Methylacetophenone)

InChI=1S/C9H10O/c1-7-3-5-9(6-4-7)8(2)10/h3-6H,1-2H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
1-P-TolylethanoneChEMBL, HMDB
(4-Methylphenyl) methyl ketoneHMDB
(4-Methylphenyl)ethanoneHMDB
1-(4-Methylphenyl)-ethanoneHMDB
1-(4-Methylphenyl)ethanoneHMDB
1-(4-Methylphenyl)ethanone, 9ciHMDB
1-Acetyl-4-methylbenzeneHMDB
1-Methyl-4-acetylbenzeneHMDB
4'-Methyl-acetophenoneHMDB
4-AcetyltolueneHMDB
4-MethylacetophenoneHMDB
4-Methylphenyl methyl ketoneHMDB
EsberivenHMDB
FEMA 2677HMDB
MelilotHMDB
MelilotalHMDB
Methyl P-tolyl ketoneHMDB
Nchem.328-comp4aHMDB
P-AcetotolueneHMDB
P-AcetyltolueneHMDB
P-Methyl acetophenoneHMDB
P-MethylacetophenoneHMDB
P-Tolyl methyl ketoneHMDB
Para-methyl-acetophenoneHMDB
Sweet cloverHMDB
Yellow melilotHMDB
Yellow sweet cloverHMDB
Chemical FormulaC9H10O
Average Molecular Weight134.1751
Monoisotopic Molecular Weight134.073164942
IUPAC Name1-(4-methylphenyl)ethan-1-one
Traditional NameP-methylacetophenone
CAS Registry Number122-00-9
SMILES
CC(=O)C1=CC=C(C)C=C1
InChI Identifier
InChI=1S/C9H10O/c1-7-3-5-9(6-4-7)8(2)10/h3-6H,1-2H3
InChI KeyGNKZMNRKLCTJAY-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
  • Aryl alkyl ketone
  • Benzoyl
  • Toluene
  • Benzenoid
  • Monocyclic benzene moiety
  • Organic oxide
  • Hydrocarbon derivative
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Industrial application
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point28 °CNot Available
Boiling Point222.00 to 226.00 °C. @ 756.00 mm HgThe Good Scents Company Information System
Water Solubility0.37 mg/mL at 15 °CNot Available
LogP2.10Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.41 g/LALOGPS
logP2.11ALOGPS
logP2.04ChemAxon
logS-2.5ALOGPS
pKa (Strongest Acidic)16.24ChemAxon
pKa (Strongest Basic)-7.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity41.5 m³·mol⁻¹ChemAxon
Polarizability15.25 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+130.331661259
DarkChem[M-H]-128.87431661259
DeepCCS[M+H]+133.81430932474
DeepCCS[M-H]-130.61130932474
DeepCCS[M-2H]-167.64930932474
DeepCCS[M+Na]+143.18730932474
AllCCS[M+H]+124.732859911
AllCCS[M+H-H2O]+119.832859911
AllCCS[M+NH4]+129.232859911
AllCCS[M+Na]+130.432859911
AllCCS[M-H]-126.932859911
AllCCS[M+Na-2H]-128.532859911
AllCCS[M+HCOO]-130.432859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
4'-MethylacetophenoneCC(=O)C1=CC=C(C)C=C11749.4Standard polar33892256
4'-MethylacetophenoneCC(=O)C1=CC=C(C)C=C11129.2Standard non polar33892256
4'-MethylacetophenoneCC(=O)C1=CC=C(C)C=C11185.3Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - 4'-Methylacetophenone EI-B (Non-derivatized)splash10-014l-9600000000-a92d1697dd1d26696edf2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 4'-Methylacetophenone EI-B (Non-derivatized)splash10-014l-9600000000-85f57b491dbb01accb9b2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 4'-Methylacetophenone EI-B (Non-derivatized)splash10-014l-7900000000-8e83cde453c9bb1a26912017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 4'-Methylacetophenone EI-B (Non-derivatized)splash10-014l-9600000000-a92d1697dd1d26696edf2018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 4'-Methylacetophenone EI-B (Non-derivatized)splash10-014l-9600000000-85f57b491dbb01accb9b2018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 4'-Methylacetophenone EI-B (Non-derivatized)splash10-014l-7900000000-8e83cde453c9bb1a26912018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4'-Methylacetophenone GC-MS (Non-derivatized) - 70eV, Positivesplash10-00l6-9700000000-5970dda8f25ef4c8f31e2016-09-22Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4'-Methylacetophenone GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4'-Methylacetophenone GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
MSMass Spectrum (Electron Ionization)splash10-014l-9600000000-7ad10c5893127ecbd0bf2015-03-01Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - 4'-Methylacetophenone Orbitrap 4V, positive-QTOFsplash10-000i-0900000000-1aa44c77adb1c809c5772020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 4'-Methylacetophenone Orbitrap 5V, positive-QTOFsplash10-000i-1900000000-6b0914df8569f3576ee02020-07-22HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4'-Methylacetophenone 10V, Positive-QTOFsplash10-000i-0900000000-1422d7d0db615591b4d42015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4'-Methylacetophenone 20V, Positive-QTOFsplash10-000i-1900000000-490f8c6ed3c0d0849d962015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4'-Methylacetophenone 40V, Positive-QTOFsplash10-014i-9800000000-2659743858f6701013392015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4'-Methylacetophenone 10V, Negative-QTOFsplash10-001i-0900000000-593df1ecfcd3700ce4932015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4'-Methylacetophenone 20V, Negative-QTOFsplash10-001i-2900000000-00dfb8ca8306f0c1a0372015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4'-Methylacetophenone 40V, Negative-QTOFsplash10-00kf-9700000000-7db79e008a5eb79ef30b2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4'-Methylacetophenone 10V, Positive-QTOFsplash10-0006-9200000000-002c5b3fb35a6f57368b2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4'-Methylacetophenone 20V, Positive-QTOFsplash10-0006-9000000000-f549cd677b7d578ef47f2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4'-Methylacetophenone 40V, Positive-QTOFsplash10-0006-9000000000-81137915bfbac8ba3b6d2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4'-Methylacetophenone 10V, Negative-QTOFsplash10-001i-4900000000-180c29256082b8f31f242021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4'-Methylacetophenone 20V, Negative-QTOFsplash10-000x-9500000000-4409dc2db308cd28305c2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4'-Methylacetophenone 40V, Negative-QTOFsplash10-00kf-9200000000-431a0c78239b1c95c31d2021-09-22Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView

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
  • Cytoplasm
  • Extracellular
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB010549
KNApSAcK IDC00055681
Chemspider ID8186
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound8500
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1008191
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.. .