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Showing metabocard for 4-Ethoxybenzaldehyde (HMDB0033970)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 18:44:38 UTC
Update Date2023-02-21 17:23:50 UTC
HMDB IDHMDB0033970
Secondary Accession Numbers
  • HMDB33970
Metabolite Identification
Common Name4-Ethoxybenzaldehyde
Description4-Ethoxybenzaldehyde belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring. 4-Ethoxybenzaldehyde is a sweet, anisic, and floral tasting compound. 4-Ethoxybenzaldehyde has been detected, but not quantified in, several different foods, such as black tea, green tea, herbal tea, red tea, and teas (Camellia sinensis). This could make 4-ethoxybenzaldehyde a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on 4-Ethoxybenzaldehyde.
Structure
Data?1677000230
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0033970 (4-Ethoxybenzaldehyde)


  Mrv1652304272018462D          

 11 11  0  0  0  0            999 V2000
   -2.0625   -2.1435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.4290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -1.4290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2 11  1  0  0  0  0
  3  5  2  0  0  0  0
  3  8  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6  9  2  0  0  0  0
  7  8  1  0  0  0  0
  7 10  2  0  0  0  0
  9 11  1  0  0  0  0
M  END
Download

3D MOL for HMDB0033970 (4-Ethoxybenzaldehyde)

HMDB0033970
     RDKit          3D
4-Ethoxybenzaldehyde
 21 21  0  0  0  0  0  0  0  0999 V2000
   -3.0729    0.4446    0.0520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6331   -0.8896   -0.4460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4336   -1.3580    0.0768 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2011   -0.7783   -0.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0067    0.4099   -0.6769 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2490    1.0142   -0.7762 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3394    0.4063   -0.1914 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6639    1.0407   -0.2943 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7881    2.1214   -0.9091 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1730   -0.7861    0.4808 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9158   -1.3568    0.5599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2199    1.1451   -0.7996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3428    0.9358    0.7424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0134    0.3640    0.6685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4268   -1.6370   -0.1543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5854   -0.9345   -1.5712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8612    0.8917   -1.1396 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3543    1.9629   -1.3165 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5334    0.5835    0.1557 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0113   -1.2710    0.9408 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7690   -2.3088    1.0936 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  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
  1 14  1  0
  2 15  1  0
  2 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 HMDB0033970 (4-Ethoxybenzaldehyde)


  Mrv1652304272018462D          

 11 11  0  0  0  0            999 V2000
   -2.0625   -2.1435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.4290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -1.4290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2 11  1  0  0  0  0
  3  5  2  0  0  0  0
  3  8  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6  9  2  0  0  0  0
  7  8  1  0  0  0  0
  7 10  2  0  0  0  0
  9 11  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0033970

> <DATABASE_NAME>
hmdb

> <SMILES>
CCOC1=CC=C(C=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H10O2/c1-2-11-9-5-3-8(7-10)4-6-9/h3-7H,2H2,1H3

> <INCHI_KEY>
JRHHJNMASOIRDS-UHFFFAOYSA-N

> <FORMULA>
C9H10O2

> <MOLECULAR_WEIGHT>
150.1745

> <EXACT_MASS>
150.068079564

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
16.17695645572453

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-ethoxybenzaldehyde

> <ALOGPS_LOGP>
2.18

> <JCHEM_LOGP>
1.8848848496666664

> <ALOGPS_LOGS>
-2.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.849469943890901

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
43.85380000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.39e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
benzaldehyde, 4-ethoxy-

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0033970 (4-Ethoxybenzaldehyde)

HMDB0033970
     RDKit          3D
4-Ethoxybenzaldehyde
 21 21  0  0  0  0  0  0  0  0999 V2000
   -3.0729    0.4446    0.0520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6331   -0.8896   -0.4460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4336   -1.3580    0.0768 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2011   -0.7783   -0.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0067    0.4099   -0.6769 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2490    1.0142   -0.7762 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3394    0.4063   -0.1914 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6639    1.0407   -0.2943 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7881    2.1214   -0.9091 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1730   -0.7861    0.4808 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9158   -1.3568    0.5599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2199    1.1451   -0.7996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3428    0.9358    0.7424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0134    0.3640    0.6685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4268   -1.6370   -0.1543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5854   -0.9345   -1.5712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8612    0.8917   -1.1396 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3543    1.9629   -1.3165 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5334    0.5835    0.1557 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0113   -1.2710    0.9408 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7690   -2.3088    1.0936 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  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
  1 14  1  0
  2 15  1  0
  2 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 HMDB0033970 (4-Ethoxybenzaldehyde)

HEADER    PROTEIN                                 27-APR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-APR-20         0                                  
HETATM    1  C   UNK     0      -3.850  -4.001   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.080  -2.667   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.770   1.334   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.540   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.540   2.667   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.770   1.334   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       3.080   2.667   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      -1.540  -2.667   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1   11                                                       
CONECT    3    5    8                                                       
CONECT    4    6    8                                                       
CONECT    5    3    9                                                       
CONECT    6    4    9                                                       
CONECT    7    8   10                                                       
CONECT    8    3    4    7                                                  
CONECT    9    5    6   11                                                  
CONECT   10    7                                                            
CONECT   11    2    9                                                       
MASTER        0    0    0    0    0    0    0    0   11    0   22    0
END
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3D PDB for HMDB0033970 (4-Ethoxybenzaldehyde)

COMPND    HMDB0033970
HETATM    1  C1  UNL     1      -3.073   0.445   0.052  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.633  -0.890  -0.446  1.00  0.00           C  
HETATM    3  O1  UNL     1      -1.434  -1.358   0.077  1.00  0.00           O  
HETATM    4  C3  UNL     1      -0.201  -0.778  -0.013  1.00  0.00           C  
HETATM    5  C4  UNL     1      -0.007   0.410  -0.677  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.249   1.014  -0.776  1.00  0.00           C  
HETATM    7  C6  UNL     1       2.339   0.406  -0.191  1.00  0.00           C  
HETATM    8  C7  UNL     1       3.664   1.041  -0.294  1.00  0.00           C  
HETATM    9  O2  UNL     1       3.788   2.121  -0.909  1.00  0.00           O  
HETATM   10  C8  UNL     1       2.173  -0.786   0.481  1.00  0.00           C  
HETATM   11  C9  UNL     1       0.916  -1.357   0.560  1.00  0.00           C  
HETATM   12  H1  UNL     1      -3.220   1.145  -0.800  1.00  0.00           H  
HETATM   13  H2  UNL     1      -2.343   0.936   0.742  1.00  0.00           H  
HETATM   14  H3  UNL     1      -4.013   0.364   0.668  1.00  0.00           H  
HETATM   15  H4  UNL     1      -3.427  -1.637  -0.154  1.00  0.00           H  
HETATM   16  H5  UNL     1      -2.585  -0.935  -1.571  1.00  0.00           H  
HETATM   17  H6  UNL     1      -0.861   0.892  -1.140  1.00  0.00           H  
HETATM   18  H7  UNL     1       1.354   1.963  -1.317  1.00  0.00           H  
HETATM   19  H8  UNL     1       4.533   0.584   0.156  1.00  0.00           H  
HETATM   20  H9  UNL     1       3.011  -1.271   0.941  1.00  0.00           H  
HETATM   21  H10 UNL     1       0.769  -2.309   1.094  1.00  0.00           H  
CONECT    1    2   12   13   14
CONECT    2    3   15   16
CONECT    3    4
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 HMDB0033970 (4-Ethoxybenzaldehyde)

CCOC1=CC=C(C=O)C=C1
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INCHI for HMDB0033970 (4-Ethoxybenzaldehyde)

InChI=1S/C9H10O2/c1-2-11-9-5-3-8(7-10)4-6-9/h3-7H,2H2,1H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
4-(Ethyloxy)benzaldehydeHMDB
4-Ethoxy-benzaldehydeHMDB
EthoxybenzaldehydeHMDB
FEMA 2413HMDB
HomoanisaldehydeHMDB
P-Ethoxy-benzaldehydeHMDB
P-EthoxybenzaldehydeHMDB
Chemical FormulaC9H10O2
Average Molecular Weight150.1745
Monoisotopic Molecular Weight150.068079564
IUPAC Name4-ethoxybenzaldehyde
Traditional Namebenzaldehyde, 4-ethoxy-
CAS Registry Number10031-82-0
SMILES
CCOC1=CC=C(C=O)C=C1
InChI Identifier
InChI=1S/C9H10O2/c1-2-11-9-5-3-8(7-10)4-6-9/h3-7H,2H2,1H3
InChI KeyJRHHJNMASOIRDS-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring.
KingdomOrganic compounds
Super ClassBenzenoids
ClassPhenol ethers
Sub ClassNot Available
Direct ParentPhenol ethers
Alternative Parents
Substituents
  • Phenoxy compound
  • Phenol ether
  • Benzoyl
  • Benzaldehyde
  • Aryl-aldehyde
  • Alkyl aryl ether
  • Monocyclic benzene moiety
  • Ether
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aldehyde
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Industrial applicationBiological role
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point13 - 14 °CNot Available
Boiling Point249.00 to 250.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility0The Good Scents Company Information System
LogP2.230The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.74 g/LALOGPS
logP2.18ALOGPS
logP1.88ChemAxon
logS-2.3ALOGPS
pKa (Strongest Basic)-4.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity43.85 m³·mol⁻¹ChemAxon
Polarizability16.18 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]+131.88731661259
DarkChem[M-H]-131.34831661259
DeepCCS[M+H]+133.28530932474
DeepCCS[M-H]-129.45530932474
DeepCCS[M-2H]-166.8230932474
DeepCCS[M+Na]+142.35930932474
AllCCS[M+H]+131.332859911
AllCCS[M+H-H2O]+126.832859911
AllCCS[M+NH4]+135.532859911
AllCCS[M+Na]+136.832859911
AllCCS[M-H]-132.532859911
AllCCS[M+Na-2H]-133.932859911
AllCCS[M+HCOO]-135.432859911

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, 2022.5.08 minutes32390414
Predicted by Siyang on May 30, 202214.7303 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20224.99 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1788.6 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid538.7 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid193.6 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid335.2 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid173.0 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid542.6 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 Acid702.9 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)144.3 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1204.6 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid429.7 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1230.4 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid398.9 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid473.9 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate527.2 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA529.9 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water102.5 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
4-EthoxybenzaldehydeCCOC1=CC=C(C=O)C=C12070.3Standard polar33892256
4-EthoxybenzaldehydeCCOC1=CC=C(C=O)C=C11288.0Standard non polar33892256
4-EthoxybenzaldehydeCCOC1=CC=C(C=O)C=C11322.4Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 4-Ethoxybenzaldehyde GC-MS (Non-derivatized) - 70eV, Positivesplash10-00di-3900000000-89c446c6a0007d71fca22017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Ethoxybenzaldehyde GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Ethoxybenzaldehyde 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-Ethoxybenzaldehyde 10V, Positive-QTOFsplash10-0udi-0900000000-9299ae545d843a85c3a92016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Ethoxybenzaldehyde 20V, Positive-QTOFsplash10-0uk9-1900000000-502f4d16ee83d0ef48962016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Ethoxybenzaldehyde 40V, Positive-QTOFsplash10-056u-9400000000-30b666a9cbc9bb8d4dd22016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Ethoxybenzaldehyde 10V, Negative-QTOFsplash10-0002-0900000000-c6eacf3424c49442e7b82016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Ethoxybenzaldehyde 20V, Negative-QTOFsplash10-006t-0900000000-bafc189a76fa9f387f582016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Ethoxybenzaldehyde 40V, Negative-QTOFsplash10-00xr-8900000000-ae2437462e1056c19c212016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Ethoxybenzaldehyde 10V, Negative-QTOFsplash10-006t-0900000000-3a1f4061d38708bc76982021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Ethoxybenzaldehyde 20V, Negative-QTOFsplash10-00dl-3900000000-3aa253876ab00368bda92021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Ethoxybenzaldehyde 40V, Negative-QTOFsplash10-00xu-9700000000-a7e5391e2d393b965fe32021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Ethoxybenzaldehyde 10V, Positive-QTOFsplash10-0fk9-1900000000-8d34e14bc1e0de2f84ab2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Ethoxybenzaldehyde 20V, Positive-QTOFsplash10-0fk9-2900000000-9a3bd5eb7325491cb56f2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Ethoxybenzaldehyde 40V, Positive-QTOFsplash10-102c-9200000000-7dc17823a28adc52b6792021-09-25Wishart 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
  • Cytoplasm
  • Extracellular
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 IDFDB012201
KNApSAcK IDNot Available
Chemspider ID21105889
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound24834
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1022121
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.. .