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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
Data?1677000525
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
PropertyValueSource
Water Solubility0.086 g/LALOGPS
logP3.18ALOGPS
logP2.7ChemAxon
logS-3.3ALOGPS
pKa (Strongest Acidic)15.09ChemAxon
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity50.63 m³·mol⁻¹ChemAxon
Polarizability18.99 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
DarkChem[M+H]+137.74131661259
DarkChem[M-H]-135.18731661259
DeepCCS[M+H]+139.3630932474
DeepCCS[M-H]-135.85730932474
DeepCCS[M-2H]-173.29830932474
DeepCCS[M+Na]+148.83630932474
AllCCS[M+H]+134.532859911
AllCCS[M+H-H2O]+130.032859911
AllCCS[M+NH4]+138.632859911
AllCCS[M+Na]+139.832859911
AllCCS[M-H]-138.832859911
AllCCS[M+Na-2H]-139.932859911
AllCCS[M+HCOO]-141.332859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.6.94 minutes32390414
Predicted by Siyang on May 30, 202217.0815 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20222.71 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid32.8 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid2124.5 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid613.0 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid241.7 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid396.5 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid299.4 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid776.2 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid764.1 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)280.6 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1489.1 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid610.3 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1605.5 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid499.7 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid429.2 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate525.3 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA512.1 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water21.5 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
4-IsopropylphenylacetaldehydeCC(C)C1=CC=C(CC=O)C=C11869.8Standard polar33892256
4-IsopropylphenylacetaldehydeCC(C)C1=CC=C(CC=O)C=C11279.0Standard non polar33892256
4-IsopropylphenylacetaldehydeCC(C)C1=CC=C(CC=O)C=C11325.2Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
4-Isopropylphenylacetaldehyde,1TMS,isomer #1CC(C)C1=CC=C(C=CO[Si](C)(C)C)C=C11595.5Semi standard non polar33892256
4-Isopropylphenylacetaldehyde,1TMS,isomer #1CC(C)C1=CC=C(C=CO[Si](C)(C)C)C=C11589.6Standard non polar33892256
4-Isopropylphenylacetaldehyde,1TBDMS,isomer #1CC(C)C1=CC=C(C=CO[Si](C)(C)C(C)(C)C)C=C11849.6Semi standard non polar33892256
4-Isopropylphenylacetaldehyde,1TBDMS,isomer #1CC(C)C1=CC=C(C=CO[Si](C)(C)C(C)(C)C)C=C11806.7Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 4-Isopropylphenylacetaldehyde GC-MS (Non-derivatized) - 70eV, Positivesplash10-015a-3900000000-135cb8c6755fa2f1ecb22017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Isopropylphenylacetaldehyde GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Isopropylphenylacetaldehyde 10V, Positive-QTOFsplash10-03di-0900000000-3f03da931de96627e19b2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Isopropylphenylacetaldehyde 20V, Positive-QTOFsplash10-03dj-1900000000-6c82dc1c1841772617012016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Isopropylphenylacetaldehyde 40V, Positive-QTOFsplash10-0gc3-5900000000-abce8e76d0e5ac8192462016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Isopropylphenylacetaldehyde 10V, Negative-QTOFsplash10-03di-0900000000-429168d1d24528f6c0192016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Isopropylphenylacetaldehyde 20V, Negative-QTOFsplash10-03di-1900000000-5a782e909bcbf04d1f812016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Isopropylphenylacetaldehyde 40V, Negative-QTOFsplash10-0006-9800000000-f0700675643ef7601f292016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Isopropylphenylacetaldehyde 10V, Positive-QTOFsplash10-0296-4900000000-969e4e877be71e0eedd82021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Isopropylphenylacetaldehyde 20V, Positive-QTOFsplash10-0006-9600000000-03d8e242be18c896b5382021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Isopropylphenylacetaldehyde 40V, Positive-QTOFsplash10-0006-9800000000-aff1a108365a7b9716b82021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Isopropylphenylacetaldehyde 10V, Negative-QTOFsplash10-03di-0900000000-bd5a0b9e0df7744b272c2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Isopropylphenylacetaldehyde 20V, Negative-QTOFsplash10-001i-0900000000-799dfe75a871318ab8672021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Isopropylphenylacetaldehyde 40V, Negative-QTOFsplash10-014l-8900000000-2fc3cc0a6e7414a6dbed2021-09-22Wishart LabView Spectrum

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
  • 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.