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Showing metabocard for 2-Phenyl-4-pentenal (HMDB0035207)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 20:09:25 UTC
Update Date2023-02-21 17:24:41 UTC
HMDB IDHMDB0035207
Secondary Accession Numbers
  • HMDB35207
Metabolite Identification
Common Name2-Phenyl-4-pentenal
Description2-Phenyl-4-pentenal belongs to the class of organic compounds known as phenylacetaldehydes. Phenylacetaldehydes are compounds containing a phenylacetaldehyde moiety, which consists of a phenyl group substituted at the second position by an acetalydehyde. 2-Phenyl-4-pentenal is a floral and fruity tasting compound. Based on a literature review very few articles have been published on 2-Phenyl-4-pentenal.
Structure
Data?1677000281
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0035207 (2-Phenyl-4-pentenal)


  Mrv0541 05061308182D          

 12 12  0  0  0  0            999 V2000
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  2  1  0  0  0  0
  7  4  1  0  0  0  0
  8  5  2  0  0  0  0
 10  7  2  0  0  0  0
 10  8  1  0  0  0  0
 11  6  1  0  0  0  0
 11  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12  9  2  0  0  0  0
M  END
Download

3D MOL for HMDB0035207 (2-Phenyl-4-pentenal)

HMDB0035207
     RDKit          3D
2-Phenyl-4-pentenal
 24 24  0  0  0  0  0  0  0  0999 V2000
   -3.7312   -0.6695    0.2479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8603    0.1612   -0.2885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4660   -0.2846   -0.4710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5523    0.6342    0.3136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7023    2.0261   -0.1807 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1895    2.6857   -0.6560 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8161    0.1168    0.1691 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4677    0.0184   -1.0395 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7535   -0.4795   -1.0852 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4216   -0.8886    0.0490 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7646   -0.7875    1.2536 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4844   -0.2920    1.3008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4795   -1.6792    0.5688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7781   -0.3529    0.3918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1601    1.1441   -0.5871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2192   -0.2776   -1.5578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3282   -1.3312   -0.1390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8570    0.6161    1.3713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6869    2.4692   -0.1035 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9705    0.3328   -1.9606 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2617   -0.5521   -2.0601 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4222   -1.2758    0.0117 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2576   -1.0984    2.1602 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0117   -0.2354    2.2910 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  4  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
  2 15  1  0
  3 16  1  0
  3 17  1  0
  4 18  1  0
  5 19  1  0
  8 20  1  0
  9 21  1  0
 10 22  1  0
 11 23  1  0
 12 24  1  0
M  END
Download

3D SDF for HMDB0035207 (2-Phenyl-4-pentenal)


  Mrv0541 05061308182D          

 12 12  0  0  0  0            999 V2000
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  2  1  0  0  0  0
  7  4  1  0  0  0  0
  8  5  2  0  0  0  0
 10  7  2  0  0  0  0
 10  8  1  0  0  0  0
 11  6  1  0  0  0  0
 11  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12  9  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0035207

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C11H12O/c1-2-6-11(9-12)10-7-4-3-5-8-10/h2-5,7-9,11H,1,6H2

> <INCHI_KEY>
PBWQZEMADHTUIF-UHFFFAOYSA-N

> <FORMULA>
C11H12O

> <MOLECULAR_WEIGHT>
160.2124

> <EXACT_MASS>
160.088815006

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
17.816612446968126

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-phenylpent-4-enal

> <ALOGPS_LOGP>
2.58

> <JCHEM_LOGP>
2.580513475

> <ALOGPS_LOGS>
-3.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.160888211444618

> <JCHEM_PKA_STRONGEST_BASIC>
-7.133454126240364

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
50.2608

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.09e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-phenylpent-4-enal

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0035207 (2-Phenyl-4-pentenal)

HMDB0035207
     RDKit          3D
2-Phenyl-4-pentenal
 24 24  0  0  0  0  0  0  0  0999 V2000
   -3.7312   -0.6695    0.2479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8603    0.1612   -0.2885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4660   -0.2846   -0.4710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5523    0.6342    0.3136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7023    2.0261   -0.1807 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1895    2.6857   -0.6560 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8161    0.1168    0.1691 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4677    0.0184   -1.0395 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7535   -0.4795   -1.0852 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4216   -0.8886    0.0490 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7646   -0.7875    1.2536 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4844   -0.2920    1.3008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4795   -1.6792    0.5688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7781   -0.3529    0.3918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1601    1.1441   -0.5871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2192   -0.2776   -1.5578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3282   -1.3312   -0.1390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8570    0.6161    1.3713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6869    2.4692   -0.1035 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9705    0.3328   -1.9606 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2617   -0.5521   -2.0601 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4222   -1.2758    0.0117 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2576   -1.0984    2.1602 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0117   -0.2354    2.2910 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  4  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
  2 15  1  0
  3 16  1  0
  3 17  1  0
  4 18  1  0
  5 19  1  0
  8 20  1  0
  9 21  1  0
 10 22  1  0
 11 23  1  0
 12 24  1  0
M  END
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PDB for HMDB0035207 (2-Phenyl-4-pentenal)

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       2.667   6.160   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.001   5.390   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.335  -1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.668   0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.001   0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.335   3.080   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       8.002   3.080   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    6                                                       
CONECT    3    4    5                                                       
CONECT    4    3    7                                                       
CONECT    5    3    8                                                       
CONECT    6    2   11                                                       
CONECT    7    4   10                                                       
CONECT    8    5   10                                                       
CONECT    9   11   12                                                       
CONECT   10    7    8   11                                                  
CONECT   11    6    9   10                                                  
CONECT   12    9                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END
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3D PDB for HMDB0035207 (2-Phenyl-4-pentenal)

COMPND    HMDB0035207
HETATM    1  C1  UNL     1      -3.731  -0.670   0.248  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.860   0.161  -0.288  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.466  -0.285  -0.471  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.552   0.634   0.314  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.702   2.026  -0.181  1.00  0.00           C  
HETATM    6  O1  UNL     1       0.190   2.686  -0.656  1.00  0.00           O  
HETATM    7  C6  UNL     1       0.816   0.117   0.169  1.00  0.00           C  
HETATM    8  C7  UNL     1       1.468   0.018  -1.040  1.00  0.00           C  
HETATM    9  C8  UNL     1       2.753  -0.480  -1.085  1.00  0.00           C  
HETATM   10  C9  UNL     1       3.422  -0.889   0.049  1.00  0.00           C  
HETATM   11  C10 UNL     1       2.765  -0.788   1.254  1.00  0.00           C  
HETATM   12  C11 UNL     1       1.484  -0.292   1.301  1.00  0.00           C  
HETATM   13  H1  UNL     1      -3.480  -1.679   0.569  1.00  0.00           H  
HETATM   14  H2  UNL     1      -4.778  -0.353   0.392  1.00  0.00           H  
HETATM   15  H3  UNL     1      -3.160   1.144  -0.587  1.00  0.00           H  
HETATM   16  H4  UNL     1      -1.219  -0.278  -1.558  1.00  0.00           H  
HETATM   17  H5  UNL     1      -1.328  -1.331  -0.139  1.00  0.00           H  
HETATM   18  H6  UNL     1      -0.857   0.616   1.371  1.00  0.00           H  
HETATM   19  H7  UNL     1      -1.687   2.469  -0.104  1.00  0.00           H  
HETATM   20  H8  UNL     1       0.970   0.333  -1.961  1.00  0.00           H  
HETATM   21  H9  UNL     1       3.262  -0.552  -2.060  1.00  0.00           H  
HETATM   22  H10 UNL     1       4.422  -1.276   0.012  1.00  0.00           H  
HETATM   23  H11 UNL     1       3.258  -1.098   2.160  1.00  0.00           H  
HETATM   24  H12 UNL     1       1.012  -0.235   2.291  1.00  0.00           H  
CONECT    1    2    2   13   14
CONECT    2    3   15
CONECT    3    4   16   17
CONECT    4    5    7   18
CONECT    5    6    6   19
CONECT    7    8    8   12
CONECT    8    9   20
CONECT    9   10   10   21
CONECT   10   11   22
CONECT   11   12   12   23
CONECT   12   24
END
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SMILES for HMDB0035207 (2-Phenyl-4-pentenal)

C=CCC(C=O)C1=CC=CC=C1
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INCHI for HMDB0035207 (2-Phenyl-4-pentenal)

InChI=1S/C11H12O/c1-2-6-11(9-12)10-7-4-3-5-8-10/h2-5,7-9,11H,1,6H2
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View in JSmolView Stereo Labels
Synonyms
ValueSource
a-2-Propenylbenzeneacetaldehyde, 9ciHMDB
alpha-2-Propen-1-yl-benzeneacetaldehydeHMDB
alpha-2-Propenyl-benzeneacetaldehydeHMDB
alpha-2-PropenylbenzeneacetaldehydeHMDB
FEMA 3519HMDB
Chemical FormulaC11H12O
Average Molecular Weight160.2124
Monoisotopic Molecular Weight160.088815006
IUPAC Name2-phenylpent-4-enal
Traditional Name2-phenylpent-4-enal
CAS Registry Number24401-36-3
SMILES
C=CCC(C=O)C1=CC=CC=C1
InChI Identifier
InChI=1S/C11H12O/c1-2-6-11(9-12)10-7-4-3-5-8-10/h2-5,7-9,11H,1,6H2
InChI KeyPBWQZEMADHTUIF-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as phenylacetaldehydes. Phenylacetaldehydes are compounds containing a phenylacetaldehyde moiety, which consists of a phenyl group substituted at the second position by an acetalydehyde.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassPhenylacetaldehydes
Direct ParentPhenylacetaldehydes
Alternative Parents
Substituents
  • Phenylacetaldehyde
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aldehyde
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationSource
ProcessNot Available
Role
Biological roleIndustrial application
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point95.00 °C. @ 3.00 mm HgThe Good Scents Company Information System
Water Solubility274.5 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP2.933 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.041 g/LALOGPS
logP2.58ALOGPS
logP2.58ChemAxon
logS-3.6ALOGPS
pKa (Strongest Acidic)16.16ChemAxon
pKa (Strongest Basic)-7.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity50.26 m³·mol⁻¹ChemAxon
Polarizability17.82 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]+135.39331661259
DarkChem[M-H]-131.64231661259
DeepCCS[M+H]+136.23430932474
DeepCCS[M-H]-132.42630932474
DeepCCS[M-2H]-170.03430932474
DeepCCS[M+Na]+145.57330932474
AllCCS[M+H]+134.132859911
AllCCS[M+H-H2O]+129.632859911
AllCCS[M+NH4]+138.332859911
AllCCS[M+Na]+139.532859911
AllCCS[M-H]-134.832859911
AllCCS[M+Na-2H]-135.832859911
AllCCS[M+HCOO]-137.032859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-Phenyl-4-pentenalC=CCC(C=O)C1=CC=CC=C11889.4Standard polar33892256
2-Phenyl-4-pentenalC=CCC(C=O)C1=CC=CC=C11276.3Standard non polar33892256
2-Phenyl-4-pentenalC=CCC(C=O)C1=CC=CC=C11266.7Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
2-Phenyl-4-pentenal,1TMS,isomer #1C=CCC(=CO[Si](C)(C)C)C1=CC=CC=C11511.7Semi standard non polar33892256
2-Phenyl-4-pentenal,1TMS,isomer #1C=CCC(=CO[Si](C)(C)C)C1=CC=CC=C11456.2Standard non polar33892256
2-Phenyl-4-pentenal,1TBDMS,isomer #1C=CCC(=CO[Si](C)(C)C(C)(C)C)C1=CC=CC=C11738.1Semi standard non polar33892256
2-Phenyl-4-pentenal,1TBDMS,isomer #1C=CCC(=CO[Si](C)(C)C(C)(C)C)C1=CC=CC=C11656.2Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2-Phenyl-4-pentenal GC-MS (Non-derivatized) - 70eV, Positivesplash10-014i-4900000000-e67b89b39d989343ab4a2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Phenyl-4-pentenal GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Phenyl-4-pentenal 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-Phenyl-4-pentenal 10V, Positive-QTOFsplash10-03di-0900000000-c02f5261be8eddefa2b22016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Phenyl-4-pentenal 20V, Positive-QTOFsplash10-03dl-3900000000-de6baa6260011e5d72052016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Phenyl-4-pentenal 40V, Positive-QTOFsplash10-00kf-9600000000-bfe9925b20eb947b51bf2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Phenyl-4-pentenal 10V, Negative-QTOFsplash10-0a4i-0900000000-3fc187ad43dfdbd427f72016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Phenyl-4-pentenal 20V, Negative-QTOFsplash10-0a4i-1900000000-80b4d94350fde8df5cc72016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Phenyl-4-pentenal 40V, Negative-QTOFsplash10-00or-9500000000-328526e0a0d3a11ef91f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Phenyl-4-pentenal 10V, Positive-QTOFsplash10-0006-1900000000-eabd1f0e5a2781931bb72021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Phenyl-4-pentenal 20V, Positive-QTOFsplash10-004l-7900000000-d2a8676a9f4dd4aaf03a2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Phenyl-4-pentenal 40V, Positive-QTOFsplash10-00ou-6900000000-f7a28d6e6eb66834866f2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Phenyl-4-pentenal 10V, Negative-QTOFsplash10-0a59-2900000000-5da7cba04ee31e03135a2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Phenyl-4-pentenal 20V, Negative-QTOFsplash10-057l-6900000000-61a0eb057973234b0a222021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Phenyl-4-pentenal 40V, Negative-QTOFsplash10-00or-9600000000-f6cbb82b23dc41f4e2ad2021-09-25Wishart 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 IDFDB013853
KNApSAcK IDNot Available
Chemspider ID489034
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound562563
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1036661
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.. .