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Showing metabocard for 4'-Isopropylacetophenone (HMDB0032025)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:47:19 UTC
Update Date2023-02-21 17:21:29 UTC
HMDB IDHMDB0032025
Secondary Accession Numbers
  • HMDB32025
Metabolite Identification
Common Name4'-Isopropylacetophenone
Description4'-Isopropylacetophenone 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'-Isopropylacetophenone is a herbal, spicy, and woody tasting compound. Based on a literature review very few articles have been published on 4'-Isopropylacetophenone.
Structure
Data?1677000089
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0032025 (4'-Isopropylacetophenone)

  Mrv0541 05061306182D          

 12 12  0  0  0  0            999 V2000
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    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   -1.2375    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   -0.4125    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
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  8  1  1  0  0  0  0
  8  2  1  0  0  0  0
  9  3  1  0  0  0  0
 10  4  2  0  0  0  0
 10  5  1  0  0  0  0
 10  8  1  0  0  0  0
 11  6  2  0  0  0  0
 11  7  1  0  0  0  0
 11  9  1  0  0  0  0
 12  9  2  0  0  0  0
M  END
Download

3D MOL for HMDB0032025 (4'-Isopropylacetophenone)

HMDB0032025
     RDKit          3D
4'-Isopropylacetophenone
 26 26  0  0  0  0  0  0  0  0999 V2000
    4.3143    0.2956   -0.4496 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1921   -0.6158   -0.7746 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4339   -1.6905   -1.3758 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8178   -0.3071   -0.4203 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7908   -1.1706   -0.7332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5070   -0.9052   -0.4124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8592    0.2532    0.2482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2736    0.4918    0.5712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1609    0.5260   -0.6525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7909   -0.6290    1.4585 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1409    1.1244    0.5690 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4642    0.8586    0.2444 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1410    0.8823    0.4633 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4638    0.9535   -1.3532 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2573   -0.3160   -0.3825 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0521   -2.0862   -1.2530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2660   -1.6235   -0.6859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3936    1.4676    1.1030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2301   -0.4755   -1.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1927    0.7551   -0.2796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8950    1.3261   -1.3548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9126   -0.9827    2.0520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1458   -1.4392    0.7684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5717   -0.3059    2.1516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0909    2.0366    1.0829 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2222    1.5764    0.5178 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
  8 10  1  0
  7 11  1  0
 11 12  2  0
 12  4  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  5 16  1  0
  6 17  1  0
  8 18  1  0
  9 19  1  0
  9 20  1  0
  9 21  1  0
 10 22  1  0
 10 23  1  0
 10 24  1  0
 11 25  1  0
 12 26  1  0
M  END
Download

3D SDF for HMDB0032025 (4'-Isopropylacetophenone)

  Mrv0541 05061306182D          

 12 12  0  0  0  0            999 V2000
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    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   -1.2375    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   -0.4125    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
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  8  1  1  0  0  0  0
  8  2  1  0  0  0  0
  9  3  1  0  0  0  0
 10  4  2  0  0  0  0
 10  5  1  0  0  0  0
 10  8  1  0  0  0  0
 11  6  2  0  0  0  0
 11  7  1  0  0  0  0
 11  9  1  0  0  0  0
 12  9  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032025

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C11H14O/c1-8(2)10-4-6-11(7-5-10)9(3)12/h4-8H,1-3H3

> <INCHI_KEY>
PDLCCNYKIIUWHA-UHFFFAOYSA-N

> <FORMULA>
C11H14O

> <MOLECULAR_WEIGHT>
162.2283

> <EXACT_MASS>
162.10446507

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
19.172945998080266

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[4-(propan-2-yl)phenyl]ethan-1-one

> <ALOGPS_LOGP>
3.12

> <JCHEM_LOGP>
2.775902485333334

> <ALOGPS_LOGS>
-3.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.216015390553054

> <JCHEM_PKA_STRONGEST_BASIC>
-7.380601426339153

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
50.65160000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.53e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
P-isopropylacetophenone

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0032025 (4'-Isopropylacetophenone)

HMDB0032025
     RDKit          3D
4'-Isopropylacetophenone
 26 26  0  0  0  0  0  0  0  0999 V2000
    4.3143    0.2956   -0.4496 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1921   -0.6158   -0.7746 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4339   -1.6905   -1.3758 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8178   -0.3071   -0.4203 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7908   -1.1706   -0.7332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5070   -0.9052   -0.4124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8592    0.2532    0.2482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2736    0.4918    0.5712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1609    0.5260   -0.6525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7909   -0.6290    1.4585 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1409    1.1244    0.5690 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4642    0.8586    0.2444 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1410    0.8823    0.4633 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4638    0.9535   -1.3532 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2573   -0.3160   -0.3825 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0521   -2.0862   -1.2530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2660   -1.6235   -0.6859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3936    1.4676    1.1030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2301   -0.4755   -1.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1927    0.7551   -0.2796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8950    1.3261   -1.3548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9126   -0.9827    2.0520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1458   -1.4392    0.7684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5717   -0.3059    2.1516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0909    2.0366    1.0829 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2222    1.5764    0.5178 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
  8 10  1  0
  7 11  1  0
 11 12  2  0
 12  4  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  5 16  1  0
  6 17  1  0
  8 18  1  0
  9 19  1  0
  9 20  1  0
  9 21  1  0
 10 22  1  0
 10 23  1  0
 10 24  1  0
 11 25  1  0
 12 26  1  0
M  END
Download

PDB for HMDB0032025 (4'-Isopropylacetophenone)

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       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667  -3.080   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       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  -2.310   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  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       2.667   4.620   0.000  0.00  0.00           O+0
CONECT    1    8                                                            
CONECT    2    8                                                            
CONECT    3    9                                                            
CONECT    4    6   10                                                       
CONECT    5    7   10                                                       
CONECT    6    4   11                                                       
CONECT    7    5   11                                                       
CONECT    8    1    2   10                                                  
CONECT    9    3   11   12                                                  
CONECT   10    4    5    8                                                  
CONECT   11    6    7    9                                                  
CONECT   12    9                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END
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3D PDB for HMDB0032025 (4'-Isopropylacetophenone)

COMPND    HMDB0032025
HETATM    1  C1  UNL     1       4.314   0.296  -0.450  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.192  -0.616  -0.775  1.00  0.00           C  
HETATM    3  O1  UNL     1       3.434  -1.691  -1.376  1.00  0.00           O  
HETATM    4  C3  UNL     1       1.818  -0.307  -0.420  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.791  -1.171  -0.733  1.00  0.00           C  
HETATM    6  C5  UNL     1      -0.507  -0.905  -0.412  1.00  0.00           C  
HETATM    7  C6  UNL     1      -0.859   0.253   0.248  1.00  0.00           C  
HETATM    8  C7  UNL     1      -2.274   0.492   0.571  1.00  0.00           C  
HETATM    9  C8  UNL     1      -3.161   0.526  -0.652  1.00  0.00           C  
HETATM   10  C9  UNL     1      -2.791  -0.629   1.459  1.00  0.00           C  
HETATM   11  C10 UNL     1       0.141   1.124   0.569  1.00  0.00           C  
HETATM   12  C11 UNL     1       1.464   0.859   0.244  1.00  0.00           C  
HETATM   13  H1  UNL     1       4.141   0.882   0.463  1.00  0.00           H  
HETATM   14  H2  UNL     1       4.464   0.953  -1.353  1.00  0.00           H  
HETATM   15  H3  UNL     1       5.257  -0.316  -0.383  1.00  0.00           H  
HETATM   16  H4  UNL     1       1.052  -2.086  -1.253  1.00  0.00           H  
HETATM   17  H5  UNL     1      -1.266  -1.623  -0.686  1.00  0.00           H  
HETATM   18  H6  UNL     1      -2.394   1.468   1.103  1.00  0.00           H  
HETATM   19  H7  UNL     1      -3.230  -0.475  -1.128  1.00  0.00           H  
HETATM   20  H8  UNL     1      -4.193   0.755  -0.280  1.00  0.00           H  
HETATM   21  H9  UNL     1      -2.895   1.326  -1.355  1.00  0.00           H  
HETATM   22  H10 UNL     1      -1.913  -0.983   2.052  1.00  0.00           H  
HETATM   23  H11 UNL     1      -3.146  -1.439   0.768  1.00  0.00           H  
HETATM   24  H12 UNL     1      -3.572  -0.306   2.152  1.00  0.00           H  
HETATM   25  H13 UNL     1      -0.091   2.037   1.083  1.00  0.00           H  
HETATM   26  H14 UNL     1       2.222   1.576   0.518  1.00  0.00           H  
CONECT    1    2   13   14   15
CONECT    2    3    3    4
CONECT    4    5    5   12
CONECT    5    6   16
CONECT    6    7    7   17
CONECT    7    8   11
CONECT    8    9   10   18
CONECT    9   19   20   21
CONECT   10   22   23   24
CONECT   11   12   12   25
CONECT   12   26
END
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SMILES for HMDB0032025 (4'-Isopropylacetophenone)

CC(C)C1=CC=C(C=C1)C(C)=O
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INCHI for HMDB0032025 (4'-Isopropylacetophenone)

InChI=1S/C11H14O/c1-8(2)10-4-6-11(7-5-10)9(3)12/h4-8H,1-3H3
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View in JSmolView Stereo Labels
Synonyms
Chemical FormulaC11H14O
Average Molecular Weight162.2283
Monoisotopic Molecular Weight162.10446507
IUPAC Name1-[4-(propan-2-yl)phenyl]ethan-1-one
Traditional NameP-isopropylacetophenone
CAS Registry Number645-13-6
SMILES
CC(C)C1=CC=C(C=C1)C(C)=O
InChI Identifier
InChI=1S/C11H14O/c1-8(2)10-4-6-11(7-5-10)9(3)12/h4-8H,1-3H3
InChI KeyPDLCCNYKIIUWHA-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
  • Monoterpenoid
  • Monocyclic monoterpenoid
  • Aromatic monoterpenoid
  • P-cymene
  • Phenylpropane
  • Cumene
  • Acetophenone
  • Aryl alkyl ketone
  • Benzoyl
  • 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 locationSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point252.00 to 254.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility190.6 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP2.98Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • Extracellular
  • 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 IDFDB008723
KNApSAcK IDNot Available
Chemspider ID21105931
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound12578
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1033991
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.. .