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Showing metabocard for 4-Isopropylphenylacetaldehyde (HMDB0041493)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 03:11:01 UTC
Update Date2023-02-21 17:28:45 UTC
HMDB IDHMDB0041493
Secondary Accession Numbers
  • HMDB41493
Metabolite Identification
Common Name4-Isopropylphenylacetaldehyde
Description4-Isopropylphenylacetaldehyde belongs to the class of organic compounds known as aromatic monoterpenoids. These are monoterpenoids containing at least one aromatic ring. Based on a literature review a small amount of articles have been published on 4-Isopropylphenylacetaldehyde.
Structure
Thumb
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0041493 (4-Isopropylphenylacetaldehyde)

  Mrv0541 05061312422D          

 12 12  0  0  0  0            999 V2000
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    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
    0.0000   -1.6500    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
    0.0000   -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
  8  7  1  0  0  0  0
  9  1  1  0  0  0  0
  9  2  1  0  0  0  0
 10  3  2  0  0  0  0
 10  4  1  0  0  0  0
 10  7  1  0  0  0  0
 11  5  2  0  0  0  0
 11  6  1  0  0  0  0
 11  9  1  0  0  0  0
 12  8  2  0  0  0  0
M  END
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3D MOL for HMDB0041493 (4-Isopropylphenylacetaldehyde)

HMDB0041493
     RDKit          3D
4-Isopropylphenylacetaldehyde
 26 26  0  0  0  0  0  0  0  0999 V2000
   -2.7309    1.3251    0.0604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2909   -0.1551   -0.0293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9894   -0.9738    0.9819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8465   -0.2486   -0.1226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2452    0.1950   -1.3128 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1118    0.1605   -1.4854 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9405   -0.3296   -0.4577 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3887   -0.3123   -0.6883 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0815    0.8199    0.0381 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4216    0.6790    1.1608 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3489   -0.7568    0.6952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0305   -0.7193    0.8733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9731    1.7522   -0.9151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5959    1.4372    0.7314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8950    1.9585    0.4563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7092   -0.4568   -1.0453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0855   -0.6693    0.9599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9979   -2.0555    0.7977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6778   -0.8116    2.0195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8747    0.5702   -2.1294 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5815    0.4860   -2.3961 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5741   -0.1692   -1.7772 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8648   -1.2274   -0.3470 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2205    1.7073   -0.5519 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9414   -1.1471    1.5417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5327   -1.0586    1.7609 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  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  2  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
  2 16  1  0
  3 17  1  0
  3 18  1  0
  3 19  1  0
  5 20  1  0
  6 21  1  0
  8 22  1  0
  8 23  1  0
  9 24  1  0
 11 25  1  0
 12 26  1  0
M  END
Download

3D SDF for HMDB0041493 (4-Isopropylphenylacetaldehyde)

  Mrv0541 05061312422D          

 12 12  0  0  0  0            999 V2000
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    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
    0.0000   -1.6500    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
    0.0000   -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
  8  7  1  0  0  0  0
  9  1  1  0  0  0  0
  9  2  1  0  0  0  0
 10  3  2  0  0  0  0
 10  4  1  0  0  0  0
 10  7  1  0  0  0  0
 11  5  2  0  0  0  0
 11  6  1  0  0  0  0
 11  9  1  0  0  0  0
 12  8  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0041493

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C11H14O/c1-9(2)11-5-3-10(4-6-11)7-8-12/h3-6,8-9H,7H2,1-2H3

> <INCHI_KEY>
FSKGFRBHGXIDSA-UHFFFAOYSA-N

> <FORMULA>
C11H14O

> <MOLECULAR_WEIGHT>
162.2283

> <EXACT_MASS>
162.10446507

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
18.99211007273667

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[4-(propan-2-yl)phenyl]acetaldehyde

> <ALOGPS_LOGP>
3.18

> <JCHEM_LOGP>
2.697387003666667

> <ALOGPS_LOGS>
-3.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.09303767116024

> <JCHEM_PKA_STRONGEST_BASIC>
-7.04991040115346

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
50.63100000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.63e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-isopropyl phenylacetaldehyde

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0041493 (4-Isopropylphenylacetaldehyde)

HMDB0041493
     RDKit          3D
4-Isopropylphenylacetaldehyde
 26 26  0  0  0  0  0  0  0  0999 V2000
   -2.7309    1.3251    0.0604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2909   -0.1551   -0.0293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9894   -0.9738    0.9819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8465   -0.2486   -0.1226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2452    0.1950   -1.3128 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1118    0.1605   -1.4854 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9405   -0.3296   -0.4577 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3887   -0.3123   -0.6883 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0815    0.8199    0.0381 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4216    0.6790    1.1608 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3489   -0.7568    0.6952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0305   -0.7193    0.8733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9731    1.7522   -0.9151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5959    1.4372    0.7314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8950    1.9585    0.4563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7092   -0.4568   -1.0453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0855   -0.6693    0.9599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9979   -2.0555    0.7977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6778   -0.8116    2.0195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8747    0.5702   -2.1294 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5815    0.4860   -2.3961 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5741   -0.1692   -1.7772 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8648   -1.2274   -0.3470 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2205    1.7073   -0.5519 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9414   -1.1471    1.5417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5327   -1.0586    1.7609 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  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  2  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
  2 16  1  0
  3 17  1  0
  3 18  1  0
  3 19  1  0
  5 20  1  0
  6 21  1  0
  8 22  1  0
  8 23  1  0
  9 24  1  0
 11 25  1  0
 12 26  1  0
M  END
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PDB for HMDB0041493 (4-Isopropylphenylacetaldehyde)

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   4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667   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  -2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000  -3.080   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       0.000  -4.620   0.000  0.00  0.00           O+0
CONECT    1    9                                                            
CONECT    2    9                                                            
CONECT    3    5   10                                                       
CONECT    4    6   10                                                       
CONECT    5    3   11                                                       
CONECT    6    4   11                                                       
CONECT    7    8   10                                                       
CONECT    8    7   12                                                       
CONECT    9    1    2   11                                                  
CONECT   10    3    4    7                                                  
CONECT   11    5    6    9                                                  
CONECT   12    8                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END
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3D PDB for HMDB0041493 (4-Isopropylphenylacetaldehyde)

COMPND    HMDB0041493
HETATM    1  C1  UNL     1      -2.731   1.325   0.060  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.291  -0.155  -0.029  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.989  -0.974   0.982  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.847  -0.249  -0.123  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.245   0.195  -1.313  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.112   0.161  -1.485  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.941  -0.330  -0.458  1.00  0.00           C  
HETATM    8  C8  UNL     1       3.389  -0.312  -0.688  1.00  0.00           C  
HETATM    9  C9  UNL     1       4.081   0.820   0.038  1.00  0.00           C  
HETATM   10  O1  UNL     1       4.422   0.679   1.161  1.00  0.00           O  
HETATM   11  C10 UNL     1       1.349  -0.757   0.695  1.00  0.00           C  
HETATM   12  C11 UNL     1      -0.030  -0.719   0.873  1.00  0.00           C  
HETATM   13  H1  UNL     1      -2.973   1.752  -0.915  1.00  0.00           H  
HETATM   14  H2  UNL     1      -3.596   1.437   0.731  1.00  0.00           H  
HETATM   15  H3  UNL     1      -1.895   1.959   0.456  1.00  0.00           H  
HETATM   16  H4  UNL     1      -2.709  -0.457  -1.045  1.00  0.00           H  
HETATM   17  H5  UNL     1      -4.085  -0.669   0.960  1.00  0.00           H  
HETATM   18  H6  UNL     1      -2.998  -2.055   0.798  1.00  0.00           H  
HETATM   19  H7  UNL     1      -2.678  -0.812   2.019  1.00  0.00           H  
HETATM   20  H8  UNL     1      -0.875   0.570  -2.129  1.00  0.00           H  
HETATM   21  H9  UNL     1       1.581   0.486  -2.396  1.00  0.00           H  
HETATM   22  H10 UNL     1       3.574  -0.169  -1.777  1.00  0.00           H  
HETATM   23  H11 UNL     1       3.865  -1.227  -0.347  1.00  0.00           H  
HETATM   24  H12 UNL     1       4.220   1.707  -0.552  1.00  0.00           H  
HETATM   25  H13 UNL     1       1.941  -1.147   1.542  1.00  0.00           H  
HETATM   26  H14 UNL     1      -0.533  -1.059   1.761  1.00  0.00           H  
CONECT    1    2   13   14   15
CONECT    2    3    4   16
CONECT    3   17   18   19
CONECT    4    5    5   12
CONECT    5    6   20
CONECT    6    7    7   21
CONECT    7    8   11
CONECT    8    9   22   23
CONECT    9   10   10   24
CONECT   11   12   12   25
CONECT   12   26
END
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SMILES for HMDB0041493 (4-Isopropylphenylacetaldehyde)

CC(C)C1=CC=C(CC=O)C=C1
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INCHI for HMDB0041493 (4-Isopropylphenylacetaldehyde)

InChI=1S/C11H14O/c1-9(2)11-5-3-10(4-6-11)7-8-12/h3-6,8-9H,7H2,1-2H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
(P-Isopropylphenyl)-acetaldehydeHMDB
4-(1-Methylethyl)-benzeneacetaldehydeHMDB
4-(1-Methylethyl)benzeneacetaldehydeHMDB
4-(1-Methylethyl)benzeneacetaldehyde, 9ciHMDB
4-Isopropyl phenylacetaldehydeHMDB
CortexalHMDB
Cuminic acetaldehydeHMDB
Cumyl acetaldehydeHMDB
CumylacetaldehydeHMDB
FEMA 2954HMDB
Homocuminic aldehydeHMDB
P-Cymene-7-carboxaldehydeHMDB
P-Cymene-7-carboxaldehyde, 8ciHMDB
P-IsopropylphenylacetaldehydeHMDB
p-Isopropyl phenylacetaldehydeMeSH
Para-isopropyl phenylacetaldehydeMeSH
Chemical FormulaC11H14O
Average Molecular Weight162.2283
Monoisotopic Molecular Weight162.10446507
IUPAC Name2-[4-(propan-2-yl)phenyl]acetaldehyde
Traditional Name4-isopropyl phenylacetaldehyde
CAS Registry Number4395-92-0
SMILES
CC(C)C1=CC=C(CC=O)C=C1
InChI Identifier
InChI=1S/C11H14O/c1-9(2)11-5-3-10(4-6-11)7-8-12/h3-6,8-9H,7H2,1-2H3
InChI KeyFSKGFRBHGXIDSA-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as aromatic monoterpenoids. These are monoterpenoids containing at least one aromatic ring.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassMonoterpenoids
Direct ParentAromatic monoterpenoids
Alternative Parents
Substituents
  • P-cymene
  • Aromatic monoterpenoid
  • Monocyclic monoterpenoid
  • Phenylpropane
  • Phenylacetaldehyde
  • Cumene
  • Benzenoid
  • Monocyclic benzene moiety
  • Alpha-hydrogen aldehyde
  • Organooxygen compound
  • Carbonyl group
  • Aldehyde
  • Hydrocarbon derivative
  • Organic oxide
  • Organic oxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point230.00 to 243.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility0 slightlyThe Good Scents Company Information System
LogP3.054 (est)The Good Scents Company Information System
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 IDFDB021463
KNApSAcK IDNot Available
Chemspider ID55291
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound61359
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1007511
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
  3. Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
  4. Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
  5. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.