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Showing metabocard for 4-(1-Methylethenyl)benzaldehyde (HMDB0035925)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 20:58:25 UTC
Update Date2023-02-21 17:24:58 UTC
HMDB IDHMDB0035925
Secondary Accession Numbers
  • HMDB35925
Metabolite Identification
Common Name4-(1-Methylethenyl)benzaldehyde
Description4-(1-Methylethenyl)benzaldehyde belongs to the class of organic compounds known as phenylpropenes. Phenylpropenes are compounds containing a phenylpropene moiety, which consists of a propene substituent bound to a phenyl group. 4-(1-Methylethenyl)benzaldehyde has been detected, but not quantified in, herbs and spices and roman camomiles (Chamaemelum nobile). This could make 4-(1-methylethenyl)benzaldehyde a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 4-(1-Methylethenyl)benzaldehyde.
Structure
Data?1677000298
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0035925 (4-(1-Methylethenyl)benzaldehyde)


  Mrv0541 05061308482D          

 11 11  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
    0.7145    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
    1.4289   -1.6500    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  1  2  0  0  0  0
  8  2  1  0  0  0  0
  9  3  2  0  0  0  0
  9  4  1  0  0  0  0
  9  7  1  0  0  0  0
 10  5  2  0  0  0  0
 10  6  1  0  0  0  0
 10  8  1  0  0  0  0
 11  7  2  0  0  0  0
M  END
Download

3D MOL for HMDB0035925 (4-(1-Methylethenyl)benzaldehyde)

HMDB0035925
     RDKit          3D
4-(1-Methylethenyl)benzaldehyde
 21 21  0  0  0  0  0  0  0  0999 V2000
   -2.6836   -1.1298   -0.0694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9629   -0.0764    0.1428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6318    1.2019    0.5231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5050   -0.1475    0.0087 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1875   -1.2746   -0.3294 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5792   -1.2557   -0.4359 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3219   -0.1193   -0.2102 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7783   -0.1086   -0.3240 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4276    0.9444   -0.1117 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6113    1.0102    0.1300 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2445    1.0170    0.2409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2551   -2.0656   -0.3429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7555   -1.0805    0.0285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5183    1.9063   -0.3491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1269    1.6493    1.4061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6973    1.0210    0.6787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3162   -2.1976   -0.5206 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1299   -2.1610   -0.7071 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3241   -0.9960   -0.5902 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1634    1.9424    0.3197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3150    1.9201    0.5121 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  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  2  0
  7 10  1  0
 10 11  2  0
 11  4  1  0
  1 12  1  0
  1 13  1  0
  3 14  1  0
  3 15  1  0
  3 16  1  0
  5 17  1  0
  6 18  1  0
  8 19  1  0
 10 20  1  0
 11 21  1  0
M  END
Download

3D SDF for HMDB0035925 (4-(1-Methylethenyl)benzaldehyde)


  Mrv0541 05061308482D          

 11 11  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
    0.7145    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
    1.4289   -1.6500    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  1  2  0  0  0  0
  8  2  1  0  0  0  0
  9  3  2  0  0  0  0
  9  4  1  0  0  0  0
  9  7  1  0  0  0  0
 10  5  2  0  0  0  0
 10  6  1  0  0  0  0
 10  8  1  0  0  0  0
 11  7  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0035925

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H10O/c1-8(2)10-5-3-9(7-11)4-6-10/h3-7H,1H2,2H3

> <INCHI_KEY>
IRWAASJGTLXGMV-UHFFFAOYSA-N

> <FORMULA>
C10H10O

> <MOLECULAR_WEIGHT>
146.1858

> <EXACT_MASS>
146.073164942

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
16.40905237761132

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-(prop-1-en-2-yl)benzaldehyde

> <ALOGPS_LOGP>
2.34

> <JCHEM_LOGP>
2.7218448336666663

> <ALOGPS_LOGS>
-2.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.1090003449549215

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
46.6103

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.26e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(prop-1-en-2-yl)benzaldehyde

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0035925 (4-(1-Methylethenyl)benzaldehyde)

HMDB0035925
     RDKit          3D
4-(1-Methylethenyl)benzaldehyde
 21 21  0  0  0  0  0  0  0  0999 V2000
   -2.6836   -1.1298   -0.0694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9629   -0.0764    0.1428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6318    1.2019    0.5231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5050   -0.1475    0.0087 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1875   -1.2746   -0.3294 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5792   -1.2557   -0.4359 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3219   -0.1193   -0.2102 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7783   -0.1086   -0.3240 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4276    0.9444   -0.1117 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6113    1.0102    0.1300 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2445    1.0170    0.2409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2551   -2.0656   -0.3429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7555   -1.0805    0.0285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5183    1.9063   -0.3491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1269    1.6493    1.4061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6973    1.0210    0.6787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3162   -2.1976   -0.5206 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1299   -2.1610   -0.7071 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3241   -0.9960   -0.5902 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1634    1.9424    0.3197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3150    1.9201    0.5121 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  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  2  0
  7 10  1  0
 10 11  2  0
 11  4  1  0
  1 12  1  0
  1 13  1  0
  3 14  1  0
  3 15  1  0
  3 16  1  0
  5 17  1  0
  6 18  1  0
  8 19  1  0
 10 20  1  0
 11 21  1  0
M  END
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PDB for HMDB0035925 (4-(1-Methylethenyl)benzaldehyde)

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       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
CONECT    1    8                                                            
CONECT    2    8                                                            
CONECT    3    5    9                                                       
CONECT    4    6    9                                                       
CONECT    5    3   10                                                       
CONECT    6    4   10                                                       
CONECT    7    9   11                                                       
CONECT    8    1    2   10                                                  
CONECT    9    3    4    7                                                  
CONECT   10    5    6    8                                                  
CONECT   11    7                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   22    0
END
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3D PDB for HMDB0035925 (4-(1-Methylethenyl)benzaldehyde)

COMPND    HMDB0035925
HETATM    1  C1  UNL     1      -2.684  -1.130  -0.069  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.963  -0.076   0.143  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.632   1.202   0.523  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.505  -0.148   0.009  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.187  -1.275  -0.329  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.579  -1.256  -0.436  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.322  -0.119  -0.210  1.00  0.00           C  
HETATM    8  C8  UNL     1       3.778  -0.109  -0.324  1.00  0.00           C  
HETATM    9  O1  UNL     1       4.428   0.944  -0.112  1.00  0.00           O  
HETATM   10  C9  UNL     1       1.611   1.010   0.130  1.00  0.00           C  
HETATM   11  C10 UNL     1       0.244   1.017   0.241  1.00  0.00           C  
HETATM   12  H1  UNL     1      -2.255  -2.066  -0.343  1.00  0.00           H  
HETATM   13  H2  UNL     1      -3.756  -1.080   0.029  1.00  0.00           H  
HETATM   14  H3  UNL     1      -2.518   1.906  -0.349  1.00  0.00           H  
HETATM   15  H4  UNL     1      -2.127   1.649   1.406  1.00  0.00           H  
HETATM   16  H5  UNL     1      -3.697   1.021   0.679  1.00  0.00           H  
HETATM   17  H6  UNL     1      -0.316  -2.198  -0.521  1.00  0.00           H  
HETATM   18  H7  UNL     1       2.130  -2.161  -0.707  1.00  0.00           H  
HETATM   19  H8  UNL     1       4.324  -0.996  -0.590  1.00  0.00           H  
HETATM   20  H9  UNL     1       2.163   1.942   0.320  1.00  0.00           H  
HETATM   21  H10 UNL     1      -0.315   1.920   0.512  1.00  0.00           H  
CONECT    1    2    2   12   13
CONECT    2    3    4
CONECT    3   14   15   16
CONECT    4    5    5   11
CONECT    5    6   17
CONECT    6    7    7   18
CONECT    7    8   10
CONECT    8    9    9   19
CONECT   10   11   11   20
CONECT   11   21
END
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SMILES for HMDB0035925 (4-(1-Methylethenyl)benzaldehyde)

CC(=C)C1=CC=C(C=O)C=C1
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INCHI for HMDB0035925 (4-(1-Methylethenyl)benzaldehyde)

InChI=1S/C10H10O/c1-8(2)10-5-3-9(7-11)4-6-10/h3-7H,1H2,2H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
4-IsopropenylbenzaldehydeHMDB
P-Mentha-1,3,5,8-tetraen-7-alHMDB
Chemical FormulaC10H10O
Average Molecular Weight146.1858
Monoisotopic Molecular Weight146.073164942
IUPAC Name4-(prop-1-en-2-yl)benzaldehyde
Traditional Name4-(prop-1-en-2-yl)benzaldehyde
CAS Registry Number10133-50-3
SMILES
CC(=C)C1=CC=C(C=O)C=C1
InChI Identifier
InChI=1S/C10H10O/c1-8(2)10-5-3-9(7-11)4-6-10/h3-7H,1H2,2H3
InChI KeyIRWAASJGTLXGMV-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as phenylpropenes. Phenylpropenes are compounds containing a phenylpropene moiety, which consists of a propene substituent bound to a phenyl group.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassPhenylpropenes
Direct ParentPhenylpropenes
Alternative Parents
Substituents
  • Phenylpropene
  • Styrene
  • Benzoyl
  • Benzaldehyde
  • Aryl-aldehyde
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aldehyde
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
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 PointNot AvailableNot Available
Water Solubility157.9 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.33 g/LALOGPS
logP2.34ALOGPS
logP2.72ChemAxon
logS-2.6ALOGPS
pKa (Strongest Basic)-7.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity46.61 m³·mol⁻¹ChemAxon
Polarizability16.41 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+131.30631661259
DarkChem[M-H]-129.30631661259
DeepCCS[M+H]+133.85630932474
DeepCCS[M-H]-130.84730932474
DeepCCS[M-2H]-167.78530932474
DeepCCS[M+Na]+143.30930932474
AllCCS[M+H]+128.532859911
AllCCS[M+H-H2O]+123.832859911
AllCCS[M+NH4]+132.832859911
AllCCS[M+Na]+134.132859911
AllCCS[M-H]-129.032859911
AllCCS[M+Na-2H]-130.232859911
AllCCS[M+HCOO]-131.632859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
4-(1-Methylethenyl)benzaldehydeCC(=C)C1=CC=C(C=O)C=C11963.3Standard polar33892256
4-(1-Methylethenyl)benzaldehydeCC(=C)C1=CC=C(C=O)C=C11222.0Standard non polar33892256
4-(1-Methylethenyl)benzaldehydeCC(=C)C1=CC=C(C=O)C=C11281.7Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 4-(1-Methylethenyl)benzaldehyde GC-MS (Non-derivatized) - 70eV, Positivesplash10-000t-3900000000-1457ff9b712c2df928352017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-(1-Methylethenyl)benzaldehyde 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-(1-Methylethenyl)benzaldehyde 10V, Positive-QTOFsplash10-0002-0900000000-bda1e833b0cc4a90d0812016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-(1-Methylethenyl)benzaldehyde 20V, Positive-QTOFsplash10-0002-0900000000-9dfccf76516a0e7c060f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-(1-Methylethenyl)benzaldehyde 40V, Positive-QTOFsplash10-0a5d-6900000000-a1b34f5f4a9239a80d312016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-(1-Methylethenyl)benzaldehyde 10V, Negative-QTOFsplash10-0002-0900000000-c8d6c34dbb411c5ed3cf2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-(1-Methylethenyl)benzaldehyde 20V, Negative-QTOFsplash10-0002-0900000000-cda78ff1b47ea798d7842016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-(1-Methylethenyl)benzaldehyde 40V, Negative-QTOFsplash10-002b-3900000000-eda12ea3e5031d3dde712016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-(1-Methylethenyl)benzaldehyde 10V, Negative-QTOFsplash10-0002-0900000000-5708e71e28479d0f78be2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-(1-Methylethenyl)benzaldehyde 20V, Negative-QTOFsplash10-0002-0900000000-c640abd62d04d42fd4ca2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-(1-Methylethenyl)benzaldehyde 40V, Negative-QTOFsplash10-0uxr-9400000000-c1fb6b49b290552111602021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-(1-Methylethenyl)benzaldehyde 10V, Positive-QTOFsplash10-00kb-0900000000-a1f992c17248b727c0bb2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-(1-Methylethenyl)benzaldehyde 20V, Positive-QTOFsplash10-014j-2900000000-6cedf3893cba5d5162412021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-(1-Methylethenyl)benzaldehyde 40V, Positive-QTOFsplash10-0fbi-9100000000-8e7eaf0919f0b1f95caa2021-09-22Wishart 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
  • Cytoplasm
  • 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 IDFDB014719
KNApSAcK IDC00010858
Chemspider ID24539978
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound14597914
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1128731
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.. .