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Showing metabocard for 2-Methyl-4-phenylbutyraldehyde (HMDB0032415)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:49:41 UTC
Update Date2023-02-21 17:22:06 UTC
HMDB IDHMDB0032415
Secondary Accession Numbers
  • HMDB32415
Metabolite Identification
Common Name2-Methyl-4-phenylbutyraldehyde
Description2-Methyl-4-phenylbutyraldehyde belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene. Based on a literature review very few articles have been published on 2-Methyl-4-phenylbutyraldehyde.
Structure
Data?1677000126
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0032415 (2-Methyl-4-phenylbutyraldehyde)


  Mrv0541 02241209582D          

 12 12  0  0  0  0            999 V2000
   -1.0672    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3520   -0.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3589    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0739   -0.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7850    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0739   -1.2352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -0.4116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0672    0.8236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7823    1.2352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5000    0.8236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7823   -0.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  8  2  0  0  0  0
  1 12  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
M  END
Download

3D MOL for HMDB0032415 (2-Methyl-4-phenylbutyraldehyde)

HMDB0032415
     RDKit          3D
2-Methyl-4-phenylbutyraldehyde
 26 26  0  0  0  0  0  0  0  0999 V2000
   -2.2452   -0.9663    1.2868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0747   -0.1009    0.0687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3971    1.1825    0.4067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4820    1.6684    1.5228 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4483   -0.7949   -1.0915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0830   -1.3401   -0.8641 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9398   -0.3782   -0.4968 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7211    0.2835   -1.4111 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6935    1.1997   -1.0284 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8838    1.4550    0.2912 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1301    0.8205    1.2325 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1590   -0.0957    0.8334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6860   -1.9145    1.1882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3126   -1.2681    1.4551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9590   -0.3907    2.1964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1109    0.1885   -0.2576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7985    1.7459   -0.3166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1048   -1.6406   -1.3895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4187   -0.1035   -1.9408 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2284   -1.8218   -1.8297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0549   -2.1773   -0.1226 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5908    0.1007   -2.4455 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2848    1.6961   -1.7928 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6469    2.1742    0.5918 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2937    1.0341    2.2713 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6035   -0.5565    1.6421 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  3 17  1  0
  5 18  1  0
  5 19  1  0
  6 20  1  0
  6 21  1  0
  8 22  1  0
  9 23  1  0
 10 24  1  0
 11 25  1  0
 12 26  1  0
M  END
Download

3D SDF for HMDB0032415 (2-Methyl-4-phenylbutyraldehyde)


  Mrv0541 02241209582D          

 12 12  0  0  0  0            999 V2000
   -1.0672    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3520   -0.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3589    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0739   -0.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7850    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0739   -1.2352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -0.4116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0672    0.8236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7823    1.2352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5000    0.8236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7823   -0.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  8  2  0  0  0  0
  1 12  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032415

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(CCC1=CC=CC=C1)C=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H14O/c1-10(9-12)7-8-11-5-3-2-4-6-11/h2-6,9-10H,7-8H2,1H3

> <INCHI_KEY>
RLFLIPVJQTWXKR-UHFFFAOYSA-N

> <FORMULA>
C11H14O

> <MOLECULAR_WEIGHT>
162.2283

> <EXACT_MASS>
162.10446507

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
18.91081792017996

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-methyl-4-phenylbutanal

> <ALOGPS_LOGP>
2.83

> <JCHEM_LOGP>
2.8845014613333326

> <ALOGPS_LOGS>
-3.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.709625995554255

> <JCHEM_PKA_STRONGEST_BASIC>
-7.014522808422033

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
50.21670000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.22e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methyl-4-phenylbutanal

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0032415 (2-Methyl-4-phenylbutyraldehyde)

HMDB0032415
     RDKit          3D
2-Methyl-4-phenylbutyraldehyde
 26 26  0  0  0  0  0  0  0  0999 V2000
   -2.2452   -0.9663    1.2868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0747   -0.1009    0.0687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3971    1.1825    0.4067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4820    1.6684    1.5228 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4483   -0.7949   -1.0915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0830   -1.3401   -0.8641 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9398   -0.3782   -0.4968 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7211    0.2835   -1.4111 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6935    1.1997   -1.0284 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8838    1.4550    0.2912 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1301    0.8205    1.2325 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1590   -0.0957    0.8334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6860   -1.9145    1.1882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3126   -1.2681    1.4551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9590   -0.3907    2.1964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1109    0.1885   -0.2576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7985    1.7459   -0.3166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1048   -1.6406   -1.3895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4187   -0.1035   -1.9408 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2284   -1.8218   -1.8297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0549   -2.1773   -0.1226 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5908    0.1007   -2.4455 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2848    1.6961   -1.7928 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6469    2.1742    0.5918 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2937    1.0341    2.2713 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6035   -0.5565    1.6421 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  3 17  1  0
  5 18  1  0
  5 19  1  0
  6 20  1  0
  6 21  1  0
  8 22  1  0
  9 23  1  0
 10 24  1  0
 11 25  1  0
 12 26  1  0
M  END
Download

PDB for HMDB0032415 (2-Methyl-4-phenylbutyraldehyde)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -1.992   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.657  -0.768   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.670   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.005  -0.768   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.332   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.005  -2.306   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       4.667  -0.768   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -1.992   1.537   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.327   2.306   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.667   1.537   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.667   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.327  -0.768   0.000  0.00  0.00           C+0
CONECT    1    2    8   12                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4    7                                                       
CONECT    6    4                                                            
CONECT    7    5                                                            
CONECT    8    1    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12    1   11                                                       
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END
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3D PDB for HMDB0032415 (2-Methyl-4-phenylbutyraldehyde)

COMPND    HMDB0032415
HETATM    1  C1  UNL     1      -2.245  -0.966   1.287  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.075  -0.101   0.069  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.397   1.183   0.407  1.00  0.00           C  
HETATM    4  O1  UNL     1      -1.482   1.668   1.523  1.00  0.00           O  
HETATM    5  C4  UNL     1      -1.448  -0.795  -1.091  1.00  0.00           C  
HETATM    6  C5  UNL     1      -0.083  -1.340  -0.864  1.00  0.00           C  
HETATM    7  C6  UNL     1       0.940  -0.378  -0.497  1.00  0.00           C  
HETATM    8  C7  UNL     1       1.721   0.283  -1.411  1.00  0.00           C  
HETATM    9  C8  UNL     1       2.693   1.200  -1.028  1.00  0.00           C  
HETATM   10  C9  UNL     1       2.884   1.455   0.291  1.00  0.00           C  
HETATM   11  C10 UNL     1       2.130   0.820   1.233  1.00  0.00           C  
HETATM   12  C11 UNL     1       1.159  -0.096   0.833  1.00  0.00           C  
HETATM   13  H1  UNL     1      -1.686  -1.915   1.188  1.00  0.00           H  
HETATM   14  H2  UNL     1      -3.313  -1.268   1.455  1.00  0.00           H  
HETATM   15  H3  UNL     1      -1.959  -0.391   2.196  1.00  0.00           H  
HETATM   16  H4  UNL     1      -3.111   0.188  -0.258  1.00  0.00           H  
HETATM   17  H5  UNL     1      -0.798   1.746  -0.317  1.00  0.00           H  
HETATM   18  H6  UNL     1      -2.105  -1.641  -1.389  1.00  0.00           H  
HETATM   19  H7  UNL     1      -1.419  -0.104  -1.941  1.00  0.00           H  
HETATM   20  H8  UNL     1       0.228  -1.822  -1.830  1.00  0.00           H  
HETATM   21  H9  UNL     1      -0.055  -2.177  -0.123  1.00  0.00           H  
HETATM   22  H10 UNL     1       1.591   0.101  -2.446  1.00  0.00           H  
HETATM   23  H11 UNL     1       3.285   1.696  -1.793  1.00  0.00           H  
HETATM   24  H12 UNL     1       3.647   2.174   0.592  1.00  0.00           H  
HETATM   25  H13 UNL     1       2.294   1.034   2.271  1.00  0.00           H  
HETATM   26  H14 UNL     1       0.603  -0.556   1.642  1.00  0.00           H  
CONECT    1    2   13   14   15
CONECT    2    3    5   16
CONECT    3    4    4   17
CONECT    5    6   18   19
CONECT    6    7   20   21
CONECT    7    8    8   12
CONECT    8    9   22
CONECT    9   10   10   23
CONECT   10   11   24
CONECT   11   12   12   25
CONECT   12   26
END
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SMILES for HMDB0032415 (2-Methyl-4-phenylbutyraldehyde)

CC(CCC1=CC=CC=C1)C=O
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INCHI for HMDB0032415 (2-Methyl-4-phenylbutyraldehyde)

InChI=1S/C11H14O/c1-10(9-12)7-8-11-5-3-2-4-6-11/h2-6,9-10H,7-8H2,1H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
2-Methyl-4-phenyl-butyraldehydeHMDB
2-Methyl-4-phenylbutanalHMDB
4-Phenyl-2-methylbutanalHMDB
alpha-Methyl-benzenebutanalHMDB
alpha-MethylbenzenebutanalHMDB
Chemical FormulaC11H14O
Average Molecular Weight162.2283
Monoisotopic Molecular Weight162.10446507
IUPAC Name2-methyl-4-phenylbutanal
Traditional Name2-methyl-4-phenylbutanal
CAS Registry Number40654-82-8
SMILES
CC(CCC1=CC=CC=C1)C=O
InChI Identifier
InChI=1S/C11H14O/c1-10(9-12)7-8-11-5-3-2-4-6-11/h2-6,9-10H,7-8H2,1H3
InChI KeyRLFLIPVJQTWXKR-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassNot Available
Direct ParentBenzene and substituted derivatives
Alternative Parents
Substituents
  • Monocyclic benzene moiety
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aldehyde
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
Role
Industrial applicationBiological role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point253.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility205.5 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP2.698 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.072 g/LALOGPS
logP2.83ALOGPS
logP2.88ChemAxon
logS-3.4ALOGPS
pKa (Strongest Acidic)15.71ChemAxon
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity50.22 m³·mol⁻¹ChemAxon
Polarizability18.91 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]+136.34731661259
DarkChem[M-H]-134.34431661259
DeepCCS[M+H]+135.85530932474
DeepCCS[M-H]-132.48530932474
DeepCCS[M-2H]-169.80430932474
DeepCCS[M+Na]+145.14930932474
AllCCS[M+H]+135.032859911
AllCCS[M+H-H2O]+130.632859911
AllCCS[M+NH4]+139.232859911
AllCCS[M+Na]+140.332859911
AllCCS[M-H]-138.432859911
AllCCS[M+Na-2H]-139.432859911
AllCCS[M+HCOO]-140.732859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-Methyl-4-phenylbutyraldehydeCC(CCC1=CC=CC=C1)C=O1942.1Standard polar33892256
2-Methyl-4-phenylbutyraldehydeCC(CCC1=CC=CC=C1)C=O1287.3Standard non polar33892256
2-Methyl-4-phenylbutyraldehydeCC(CCC1=CC=CC=C1)C=O1308.3Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
2-Methyl-4-phenylbutyraldehyde,1TMS,isomer #1CC(=CO[Si](C)(C)C)CCC1=CC=CC=C11513.4Semi standard non polar33892256
2-Methyl-4-phenylbutyraldehyde,1TMS,isomer #1CC(=CO[Si](C)(C)C)CCC1=CC=CC=C11463.2Standard non polar33892256
2-Methyl-4-phenylbutyraldehyde,1TBDMS,isomer #1CC(=CO[Si](C)(C)C(C)(C)C)CCC1=CC=CC=C11749.3Semi standard non polar33892256
2-Methyl-4-phenylbutyraldehyde,1TBDMS,isomer #1CC(=CO[Si](C)(C)C(C)(C)C)CCC1=CC=CC=C11679.7Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2-Methyl-4-phenylbutyraldehyde GC-MS (Non-derivatized) - 70eV, Positivesplash10-0036-9500000000-0a07ab1c4012a28d8e582017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Methyl-4-phenylbutyraldehyde 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 - 2-Methyl-4-phenylbutyraldehyde 10V, Positive-QTOFsplash10-03di-2900000000-54e526c4be1cf9f07ef22016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-4-phenylbutyraldehyde 20V, Positive-QTOFsplash10-06xx-9600000000-14f86c4054f359eb33fb2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-4-phenylbutyraldehyde 40V, Positive-QTOFsplash10-052f-9200000000-f20fa7fa837189ba6dd32016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-4-phenylbutyraldehyde 10V, Negative-QTOFsplash10-03di-0900000000-4364a1b282366c1e2d132016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-4-phenylbutyraldehyde 20V, Negative-QTOFsplash10-03di-0900000000-ed9d434608616db01c502016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-4-phenylbutyraldehyde 40V, Negative-QTOFsplash10-0a4l-9200000000-cd3a0fac388f0d56d1192016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-4-phenylbutyraldehyde 10V, Negative-QTOFsplash10-03di-1900000000-8204f61accff72ae14412021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-4-phenylbutyraldehyde 20V, Negative-QTOFsplash10-06si-2900000000-67cc77bc104005721dc42021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-4-phenylbutyraldehyde 40V, Negative-QTOFsplash10-002f-9100000000-14de5f82be3a793845822021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-4-phenylbutyraldehyde 10V, Positive-QTOFsplash10-0006-9400000000-98bdacf045330b836a622021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-4-phenylbutyraldehyde 20V, Positive-QTOFsplash10-0a4l-6900000000-ab13625a18a6b6cf4ff32021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-4-phenylbutyraldehyde 40V, Positive-QTOFsplash10-002f-9300000000-8c1479758bdeaa71039a2021-09-23Wishart 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
  • 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 IDFDB016175
KNApSAcK IDNot Available
Chemspider ID56636
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound62911
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1032931
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.. .