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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 21:14:00 UTC

Update Date

2023-02-21 17:25:08 UTC

HMDB ID

HMDB0036171

Secondary Accession Numbers

HMDB36171

Metabolite Identification

Common Name

3-(4-Isopropylphenyl)propanal

Description

3-(4-Isopropylphenyl)propanal 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 3-(4-Isopropylphenyl)propanal.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0036171
     RDKit          3D
3-(4-Isopropylphenyl)propanal
 29 29  0  0  0  0  0  0  0  0999 V2000
   -3.4807   -1.2617   -0.1737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7554   -0.0163    0.2292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1736    1.0877   -0.7194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2900   -0.1815    0.2703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5890    0.0336    1.4374 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7639   -0.0946    1.5695 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5041   -0.4720    0.4423 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9557   -0.6310    0.6319 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7616    0.6123    0.6067 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6726    1.3497   -0.6564 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0323    1.0056   -1.6082 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8318   -0.6943   -0.7358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5520   -0.5516   -0.8272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9089   -2.1957    0.0165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7526   -1.2628   -1.2578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4394   -1.3234    0.3793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1152    0.2837    1.2343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2611    0.9567   -0.9159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0450    2.0428   -0.1767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5576    1.1348   -1.6195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1455    0.3314    2.3397 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2535    0.0918    2.5258 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2793   -1.3721   -0.1473 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0933   -1.0857    1.6602 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8668    0.3913    0.7599 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    1.2681    1.4947 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2515    2.2983   -0.7133 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3443   -1.0076   -1.6333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0439   -0.7376   -1.7830 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  1  0
 10 11  2  0
  7 12  1  0
 12 13  2  0
 13  4  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  3 18  1  0
  3 19  1  0
  3 20  1  0
  5 21  1  0
  6 22  1  0
  8 23  1  0
  8 24  1  0
  9 25  1  0
  9 26  1  0
 10 27  1  0
 12 28  1  0
 13 29  1  0
M  END

HMDB0036171
     RDKit          3D
3-(4-Isopropylphenyl)propanal
 29 29  0  0  0  0  0  0  0  0999 V2000
   -3.4807   -1.2617   -0.1737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7554   -0.0163    0.2292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1736    1.0877   -0.7194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2900   -0.1815    0.2703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5890    0.0336    1.4374 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7639   -0.0946    1.5695 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5041   -0.4720    0.4423 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9557   -0.6310    0.6319 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7616    0.6123    0.6067 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6726    1.3497   -0.6564 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0323    1.0056   -1.6082 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8318   -0.6943   -0.7358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5520   -0.5516   -0.8272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9089   -2.1957    0.0165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7526   -1.2628   -1.2578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4394   -1.3234    0.3793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1152    0.2837    1.2343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2611    0.9567   -0.9159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0450    2.0428   -0.1767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5576    1.1348   -1.6195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1455    0.3314    2.3397 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2535    0.0918    2.5258 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2793   -1.3721   -0.1473 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0933   -1.0857    1.6602 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8668    0.3913    0.7599 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    1.2681    1.4947 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2515    2.2983   -0.7133 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3443   -1.0076   -1.6333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0439   -0.7376   -1.7830 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  1  0
 10 11  2  0
  7 12  1  0
 12 13  2  0
 13  4  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  3 18  1  0
  3 19  1  0
  3 20  1  0
  5 21  1  0
  6 22  1  0
  8 23  1  0
  8 24  1  0
  9 25  1  0
  9 26  1  0
 10 27  1  0
 12 28  1  0
 13 29  1  0
M  END

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  -3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   0.000   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       2.667   1.540   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       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       4.001  -5.390   0.000  0.00  0.00           O+0
CONECT    1   10                                                            
CONECT    2   10                                                            
CONECT    3    4    9                                                       
CONECT    4    3   11                                                       
CONECT    5    7   11                                                       
CONECT    6    8   11                                                       
CONECT    7    5   12                                                       
CONECT    8    6   12                                                       
CONECT    9    3   13                                                       
CONECT   10    1    2   12                                                  
CONECT   11    4    5    6                                                  
CONECT   12    7    8   10                                                  
CONECT   13    9                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   26    0
END

COMPND    HMDB0036171
HETATM    1  C1  UNL     1      -3.481  -1.262  -0.174  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.755  -0.016   0.229  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.174   1.088  -0.719  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.290  -0.182   0.270  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.589   0.034   1.437  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.764  -0.095   1.570  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.504  -0.472   0.442  1.00  0.00           C  
HETATM    8  C8  UNL     1       2.956  -0.631   0.632  1.00  0.00           C  
HETATM    9  C9  UNL     1       3.762   0.612   0.607  1.00  0.00           C  
HETATM   10  C10 UNL     1       3.673   1.350  -0.656  1.00  0.00           C  
HETATM   11  O1  UNL     1       3.032   1.006  -1.608  1.00  0.00           O  
HETATM   12  C11 UNL     1       0.832  -0.694  -0.736  1.00  0.00           C  
HETATM   13  C12 UNL     1      -0.552  -0.552  -0.827  1.00  0.00           C  
HETATM   14  H1  UNL     1      -2.909  -2.196   0.017  1.00  0.00           H  
HETATM   15  H2  UNL     1      -3.753  -1.263  -1.258  1.00  0.00           H  
HETATM   16  H3  UNL     1      -4.439  -1.323   0.379  1.00  0.00           H  
HETATM   17  H4  UNL     1      -3.115   0.284   1.234  1.00  0.00           H  
HETATM   18  H5  UNL     1      -4.261   0.957  -0.916  1.00  0.00           H  
HETATM   19  H6  UNL     1      -3.045   2.043  -0.177  1.00  0.00           H  
HETATM   20  H7  UNL     1      -2.558   1.135  -1.619  1.00  0.00           H  
HETATM   21  H8  UNL     1      -1.146   0.331   2.340  1.00  0.00           H  
HETATM   22  H9  UNL     1       1.254   0.092   2.526  1.00  0.00           H  
HETATM   23  H10 UNL     1       3.279  -1.372  -0.147  1.00  0.00           H  
HETATM   24  H11 UNL     1       3.093  -1.086   1.660  1.00  0.00           H  
HETATM   25  H12 UNL     1       4.867   0.391   0.760  1.00  0.00           H  
HETATM   26  H13 UNL     1       3.499   1.268   1.495  1.00  0.00           H  
HETATM   27  H14 UNL     1       4.252   2.298  -0.713  1.00  0.00           H  
HETATM   28  H15 UNL     1       1.344  -1.008  -1.633  1.00  0.00           H  
HETATM   29  H16 UNL     1      -1.044  -0.738  -1.783  1.00  0.00           H  
CONECT    1    2   14   15   16
CONECT    2    3    4   17
CONECT    3   18   19   20
CONECT    4    5    5   13
CONECT    5    6   21
CONECT    6    7    7   22
CONECT    7    8   12
CONECT    8    9   23   24
CONECT    9   10   25   26
CONECT   10   11   11   27
CONECT   12   13   13   28
CONECT   13   29
END

HMDB0036171
     RDKit          3D
3-(4-Isopropylphenyl)propanal
 29 29  0  0  0  0  0  0  0  0999 V2000
   -3.4807   -1.2617   -0.1737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7554   -0.0163    0.2292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1736    1.0877   -0.7194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2900   -0.1815    0.2703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5890    0.0336    1.4374 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7639   -0.0946    1.5695 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5041   -0.4720    0.4423 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9557   -0.6310    0.6319 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7616    0.6123    0.6067 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6726    1.3497   -0.6564 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0323    1.0056   -1.6082 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8318   -0.6943   -0.7358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5520   -0.5516   -0.8272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9089   -2.1957    0.0165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7526   -1.2628   -1.2578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4394   -1.3234    0.3793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1152    0.2837    1.2343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2611    0.9567   -0.9159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0450    2.0428   -0.1767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5576    1.1348   -1.6195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1455    0.3314    2.3397 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2535    0.0918    2.5258 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2793   -1.3721   -0.1473 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0933   -1.0857    1.6602 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8668    0.3913    0.7599 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    1.2681    1.4947 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2515    2.2983   -0.7133 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3443   -1.0076   -1.6333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0439   -0.7376   -1.7830 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  1  0
 10 11  2  0
  7 12  1  0
 12 13  2  0
 13  4  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  3 18  1  0
  3 19  1  0
  3 20  1  0
  5 21  1  0
  6 22  1  0
  8 23  1  0
  8 24  1  0
  9 25  1  0
  9 26  1  0
 10 27  1  0
 12 28  1  0
 13 29  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3-(P-Cumenyl)propionaldehyde	HMDB
3-(P-Isopropylphenyl)propionaldehyde	HMDB
3-(P-Isopropylphenyl)propionaldeyde	HMDB
3-P-Cumenyl-propionaldehyde	HMDB
3-P-Cumenylpropionaldehyde	HMDB
4-(1-Methylethyl)-benzenepropanal	HMDB
4-(1-Methylethyl)benzenepropanal	HMDB
4-(1-Methylethyl)benzenepropanal, 9ci	HMDB
Cuminacetaldehyde	HMDB
Cuminyl acetaldehyde	HMDB
FEMA 2957	HMDB
P-Cymylpropanal	HMDB
P-Isopropyl-hydrocinnamaldehyde	HMDB
P-Isopropylhydrocinnamaldehyde	HMDB

Chemical Formula

C₁₂H₁₆O

Average Molecular Weight

176.2548

Monoisotopic Molecular Weight

176.120115134

IUPAC Name

3-[4-(propan-2-yl)phenyl]propanal

Traditional Name

3-(4-isopropylphenyl)propanal

CAS Registry Number

7775-00-0

SMILES

CC(C)C1=CC=C(CCC=O)C=C1

InChI Identifier

InChI=1S/C12H16O/c1-10(2)12-7-5-11(6-8-12)4-3-9-13/h5-10H,3-4H2,1-2H3

InChI Key

RLEFOSDUWZYGOS-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.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Monoterpenoids

Direct Parent

Aromatic monoterpenoids

Alternative Parents

Substituents

Monocyclic monoterpenoid
Aromatic monoterpenoid
P-cymene
Phenylpropane
Cumene
Benzenoid
Monocyclic benzene moiety
Alpha-hydrogen aldehyde
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aldehyde
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0036171)

Source

Endogenous

Endogenous (HMDB: HMDB0036171)

Animal

Animal (HMDB: HMDB0036171)

Exogenous

Food

Food (HMDB: HMDB0036171)

Exogenous (HMDB: HMDB0036171)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0036171)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0036171)

Lipid metabolism pathway (HMDB: HMDB0036171)

Cellular process

Cell signaling (HMDB: HMDB0036171)

Biochemical process

Lipid transport (HMDB: HMDB0036171)

Role

Biological role

Energy source (HMDB: HMDB0036171)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0036171)

Food and nutrition

Food additive

Flavoring agent

Flavoring Agent (HMDB: HMDB0036171)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	253.00 to 254.00 °C. @ 760.00 mm Hg (est)	The Good Scents Company Information System
Water Solubility	60.17 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	3.370	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.023 g/L	ALOGPS
logP	3.72	ALOGPS
logP	3.14	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	15.3	ChemAxon
pKa (Strongest Basic)	-7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	17.07 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	55.23 m³·mol⁻¹	ChemAxon
Polarizability	21.14 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	141.051	31661259
DarkChem	[M-H]-	140.14	31661259
DeepCCS	[M+H]+	145.068	30932474
DeepCCS	[M-H]-	141.24	30932474
DeepCCS	[M-2H]-	178.821	30932474
DeepCCS	[M+Na]+	154.359	30932474
AllCCS	[M+H]+	139.4	32859911
AllCCS	[M+H-H2O]+	135.1	32859911
AllCCS	[M+NH4]+	143.4	32859911
AllCCS	[M+Na]+	144.5	32859911
AllCCS	[M-H]-	144.3	32859911
AllCCS	[M+Na-2H]-	145.3	32859911
AllCCS	[M+HCOO]-	146.4	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
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.	7.56 minutes	32390414
Predicted by Siyang on May 30, 2022	17.4075 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.32 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	28.2 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2207.5 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	602.5 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	236.3 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	385.6 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	348.0 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	772.5 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	778.8 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	152.0 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1524.8 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	607.0 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1604.7 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	497.7 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	431.0 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	490.8 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	474.6 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	12.0 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3-(4-Isopropylphenyl)propanal	CC(C)C1=CC=C(CCC=O)C=C1	1948.1	Standard polar	33892256
3-(4-Isopropylphenyl)propanal	CC(C)C1=CC=C(CCC=O)C=C1	1345.7	Standard non polar	33892256
3-(4-Isopropylphenyl)propanal	CC(C)C1=CC=C(CCC=O)C=C1	1409.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3-(4-Isopropylphenyl)propanal,1TMS,isomer #1	CC(C)C1=CC=C(CC=CO[Si](C)(C)C)C=C1	1639.0	Semi standard non polar	33892256
3-(4-Isopropylphenyl)propanal,1TMS,isomer #1	CC(C)C1=CC=C(CC=CO[Si](C)(C)C)C=C1	1616.8	Standard non polar	33892256
3-(4-Isopropylphenyl)propanal,1TBDMS,isomer #1	CC(C)C1=CC=C(CC=CO[Si](C)(C)C(C)(C)C)C=C1	1872.3	Semi standard non polar	33892256
3-(4-Isopropylphenyl)propanal,1TBDMS,isomer #1	CC(C)C1=CC=C(CC=CO[Si](C)(C)C(C)(C)C)C=C1	1835.8	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 3-(4-Isopropylphenyl)propanal GC-MS (Non-derivatized) - 70eV, Positive	splash10-001i-2900000000-4bddba5cca6961069c08	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-(4-Isopropylphenyl)propanal GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-(4-Isopropylphenyl)propanal GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(4-Isopropylphenyl)propanal 10V, Positive-QTOF	splash10-004i-0900000000-1d2e8239c238849f91d3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(4-Isopropylphenyl)propanal 20V, Positive-QTOF	splash10-056r-2900000000-0406e0d2d535bbe8ba91	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(4-Isopropylphenyl)propanal 40V, Positive-QTOF	splash10-066u-7900000000-668db50b4c44a872559e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(4-Isopropylphenyl)propanal 10V, Negative-QTOF	splash10-004i-0900000000-03f89e49e7a31bcd5016	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(4-Isopropylphenyl)propanal 20V, Negative-QTOF	splash10-004i-1900000000-be42831aefb041193269	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(4-Isopropylphenyl)propanal 40V, Negative-QTOF	splash10-0006-9300000000-379f8506521c74c94416	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(4-Isopropylphenyl)propanal 10V, Negative-QTOF	splash10-004i-0900000000-60f16f9c633bc42b5771	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(4-Isopropylphenyl)propanal 20V, Negative-QTOF	splash10-001i-0900000000-207c6038463cec96369d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(4-Isopropylphenyl)propanal 40V, Negative-QTOF	splash10-0006-4900000000-51e57418a9dca8f2400a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(4-Isopropylphenyl)propanal 10V, Positive-QTOF	splash10-004i-1900000000-781727f71a6abef1039c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(4-Isopropylphenyl)propanal 20V, Positive-QTOF	splash10-066u-3900000000-8e5f8cf38ba040334efe	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(4-Isopropylphenyl)propanal 40V, Positive-QTOF	splash10-0006-9700000000-52782c7b7e64114c20a3	2021-09-22	Wishart Lab	View Spectrum

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-04	FELIX lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB015025

KNApSAcK ID

Not Available

Chemspider ID

56405

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

62654

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1034191

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
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 ]
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 ]
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 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for 3-(4-Isopropylphenyl)propanal (HMDB0036171)

MOL for HMDB0036171 (3-(4-Isopropylphenyl)propanal)

3D MOL for HMDB0036171 (3-(4-Isopropylphenyl)propanal)

3D SDF for HMDB0036171 (3-(4-Isopropylphenyl)propanal)

3D-SDF for HMDB0036171 (3-(4-Isopropylphenyl)propanal)

PDB for HMDB0036171 (3-(4-Isopropylphenyl)propanal)

3D PDB for HMDB0036171 (3-(4-Isopropylphenyl)propanal)

SMILES for HMDB0036171 (3-(4-Isopropylphenyl)propanal)

INCHI for HMDB0036171 (3-(4-Isopropylphenyl)propanal)

Structure for HMDB0036171 (3-(4-Isopropylphenyl)propanal)

3D Structure for HMDB0036171 (3-(4-Isopropylphenyl)propanal)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

IR Spectra