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Showing NP-Card for 2',4'-dimethylacetophenone (NP0333422)

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Record Information
Version2.0
Created at2024-06-18 15:49:50 UTC
Updated at2024-09-03 04:22:24 UTC
NP-MRD IDNP0333422
Natural Product DOIhttps://doi.org/10.57994/2846
Secondary Accession NumbersNone
Natural Product Identification
Common Name2',4'-dimethylacetophenone
Description2',4'-Dimethylacetophenone, also known as (2,4-dimethylphenyl)ethanone or 4-acetyl-m-xylene, 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. 2',4'-Dimethylacetophenone is an extremely weak basic (essentially neutral) compound (based on its pKa). 2',4'-Dimethylacetophenone is a sweet, floral, and mimosa tasting compound. Outside of the human body, 2',4'-Dimethylacetophenone has been detected, but not quantified in, tea. This could make 2',4'-dimethylacetophenone a potential biomarker for the consumption of these foods.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0333422 (2',4'-dimethylacetophenone)


  Mrv0541 05061306232D          

 11 11  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
   -0.7145    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
    1.4289    0.8250    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
    0.7145   -0.4125    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    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  4  2  0  0  0  0
  7  1  1  0  0  0  0
  7  4  1  0  0  0  0
  7  6  2  0  0  0  0
  8  2  1  0  0  0  0
  8  6  1  0  0  0  0
  9  3  1  0  0  0  0
 10  5  1  0  0  0  0
 10  8  2  0  0  0  0
 10  9  1  0  0  0  0
 11  9  2  0  0  0  0
M  END
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3D MOL for NP0333422 (2',4'-dimethylacetophenone)

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3D SDF for NP0333422 (2',4'-dimethylacetophenone)

  Mrv0541 05061306232D          

 11 11  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
   -0.7145    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
    1.4289    0.8250    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
    0.7145   -0.4125    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    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  4  2  0  0  0  0
  7  1  1  0  0  0  0
  7  4  1  0  0  0  0
  7  6  2  0  0  0  0
  8  2  1  0  0  0  0
  8  6  1  0  0  0  0
  9  3  1  0  0  0  0
 10  5  1  0  0  0  0
 10  8  2  0  0  0  0
 10  9  1  0  0  0  0
 11  9  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0333422

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H12O/c1-7-4-5-10(9(3)11)8(2)6-7/h4-6H,1-3H3

> <INCHI_KEY>
HSDSKVWQTONQBJ-UHFFFAOYSA-N

> <FORMULA>
C10H12O

> <MOLECULAR_WEIGHT>
148.2017

> <EXACT_MASS>
148.088815006

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
17.245521323876325

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(2,4-dimethylphenyl)ethan-1-one

> <ALOGPS_LOGP>
2.45

> <JCHEM_LOGP>
2.5577361133333336

> <ALOGPS_LOGS>
-2.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.343974102415498

> <JCHEM_PKA_STRONGEST_BASIC>
-7.386331419613645

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
46.543200000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.64e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(2,4-dimethylphenyl)ethanone

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0333422 (2',4'-dimethylacetophenone)
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PDB for NP0333422 (2',4'-dimethylacetophenone)
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       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   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   0.000   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       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       2.667   4.620   0.000  0.00  0.00           O+0
CONECT    1    7                                                            
CONECT    2    8                                                            
CONECT    3    9                                                            
CONECT    4    5    7                                                       
CONECT    5    4   10                                                       
CONECT    6    7    8                                                       
CONECT    7    1    4    6                                                  
CONECT    8    2    6   10                                                  
CONECT    9    3   10   11                                                  
CONECT   10    5    8    9                                                  
CONECT   11    9                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   22    0
END

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3D PDB for NP0333422 (2',4'-dimethylacetophenone)
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SMILES for NP0333422 (2',4'-dimethylacetophenone)
CC(=O)C1=C(C)C=C(C)C=C1
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INCHI for NP0333422 (2',4'-dimethylacetophenone)
InChI=1S/C10H12O/c1-7-4-5-10(9(3)11)8(2)6-7/h4-6H,1-3H3
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View in JSmol
Synonyms
ValueSource
(2,4-Dimethylphenyl)ethanoneHMDB
1-(2,4-Dimethylphenyl)-ethanoneHMDB
1-(2,4-Dimethylphenyl)ethanoneHMDB
1-(2,4-Dimethylphenyl)ethanone, 9ciHMDB
2', 4'-DimethylacetophenoneHMDB
2',4'-Dimethyl-acetophenoneHMDB
2,4-DimethylacetophenoneHMDB
4-Acetyl-m-xyleneHMDB
Acetophenone, 2',4'-dimethyl- (8ci)HMDB
Acetyl-m-xyleneHMDB
FEMA 2387HMDB
Methyl 2,4-dimethylphenyl ketoneHMDB
Chemical FormulaC10H12O
Average Mass148.2017 Da
Monoisotopic Mass148.08882 Da
IUPAC Name1-(2,4-dimethylphenyl)ethan-1-one
Traditional Name1-(2,4-dimethylphenyl)ethanone
CAS Registry NumberNot Available
SMILES
CC(=O)C1=C(C)C=C(C)C=C1
InChI Identifier
InChI=1S/C10H12O/c1-7-4-5-10(9(3)11)8(2)6-7/h4-6H,1-3H3
InChI KeyHSDSKVWQTONQBJ-UHFFFAOYSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
HSQC NMR[1H, 13C] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)ztmnb@umsystem.eduSumner lab, University of MissouriZach Tretter2024-06-18View Spectrum
COSY NMR[1H, 1H] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)ztmnb@umsystem.eduSumner lab, University of MissouriZach Tretter2024-06-18View Spectrum
HMBC NMR[1H, 13C] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)ztmnb@umsystem.eduSumner lab, University of MissouriZach Tretter2024-06-18View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, CD3OD, experimental)ztmnb@umsystem.eduSumner lab, University of MissouriZach Tretter2024-06-18View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, CD3OD, experimental)ztmnb@umsystem.eduSumner lab, University of MissouriZach Tretter2024-06-18View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, CD3OD, experimental)ztmnb@umsystem.eduSumner lab, University of MissouriZach Tretter2024-06-18View Spectrum
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
Chemical Shift Submissions
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR1H NMR Spectrum (1D, 800, CD3OD, simulated)ztmnb@umsystem.eduSumner lab, University of MissouriZach Tretter2024-06-18View Spectrum
Species
Species of OriginNot Available
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
    • 

  • M-xylene
    • 

  • Xylene
    • 

  • Aryl alkyl ketone
    • 

  • Benzoyl
    • 

  • Benzenoid
    • 

  • Monocyclic benzene moiety
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP2.45ALOGPS
logP2.56ChemAxon
logS-2.8ALOGPS
pKa (Strongest Acidic)16.34ChemAxon
pKa (Strongest Basic)-7.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity46.54 m³·mol⁻¹ChemAxon
Polarizability17.25 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0032140  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB008866  
KNApSAcK IDNot Available
Chemspider ID21105883  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound6985  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available