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Showing metabocard for Ethyl vanillin (HMDB0029665)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:31:54 UTC
Update Date2023-02-21 17:18:59 UTC
HMDB IDHMDB0029665
Secondary Accession Numbers
  • HMDB29665
Metabolite Identification
Common NameEthyl vanillin
DescriptionEthyl vanillin, also known as bourbonal or ethyl protal, belongs to the class of organic compounds known as hydroxybenzaldehydes. These are organic aromatic compounds containing a benzene ring carrying an aldehyde group and a hydroxyl group. Ethyl vanillin is a sweet, caramel, and creamy tasting compound. Based on a literature review a significant number of articles have been published on Ethyl vanillin.
Structure
Data?1676999939
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0029665 (Ethyl vanillin)


  Mrv1652305271900122D          

 12 12  0  0  0  0            999 V2000
   -1.4289    2.4750    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
    1.4289    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    0.0000    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   -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
    0.0000    0.8250    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
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  2  0  0  0  0
  7  3  1  0  0  0  0
  7  5  2  0  0  0  0
  7  6  1  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
  9  8  2  0  0  0  0
 10  6  2  0  0  0  0
 11  8  1  0  0  0  0
 12  2  1  0  0  0  0
 12  9  1  0  0  0  0
M  END
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3D MOL for HMDB0029665 (Ethyl vanillin)

HMDB0029665
     RDKit          3D
Ethyl vanillin
 22 22  0  0  0  0  0  0  0  0999 V2000
   -3.5223    0.8310   -0.1193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0436    0.7818    0.1102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4385   -0.3602   -0.4602 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0709   -0.5196   -0.3153 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6718    0.4164    0.3689 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0476    0.2862    0.5325 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7727    1.3059    1.2632 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2086    2.3062    1.7569 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7162   -0.7972    0.0079 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9884   -1.7404   -0.6779 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6072   -1.6024   -0.8379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1261   -2.5508   -1.5277 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7693    0.3087   -1.0717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8150    1.8886   -0.2031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0411    0.3230    0.7228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7939    0.8664    1.2046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5730    1.6945   -0.3482 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1806    1.2933    0.8023 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8362    1.2154    1.3956 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7991   -0.9060    0.1329 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4862   -2.6089   -1.1052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1207   -2.4319   -1.6314 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  1  0
  7  8  2  0
  6  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11  4  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  2 17  1  0
  5 18  1  0
  7 19  1  0
  9 20  1  0
 10 21  1  0
 12 22  1  0
M  END
Download

3D SDF for HMDB0029665 (Ethyl vanillin)


  Mrv1652305271900122D          

 12 12  0  0  0  0            999 V2000
   -1.4289    2.4750    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
    1.4289    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    0.0000    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   -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
    0.0000    0.8250    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
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  2  0  0  0  0
  7  3  1  0  0  0  0
  7  5  2  0  0  0  0
  7  6  1  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
  9  8  2  0  0  0  0
 10  6  2  0  0  0  0
 11  8  1  0  0  0  0
 12  2  1  0  0  0  0
 12  9  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029665

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H10O3/c1-2-12-9-5-7(6-10)3-4-8(9)11/h3-6,11H,2H2,1H3

> <INCHI_KEY>
CBOQJANXLMLOSS-UHFFFAOYSA-N

> <FORMULA>
C9H10O3

> <MOLECULAR_WEIGHT>
166.1739

> <EXACT_MASS>
166.062994186

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
16.99718572206679

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-ethoxy-4-hydroxybenzaldehyde

> <ALOGPS_LOGP>
1.82

> <JCHEM_LOGP>
1.5813195279999994

> <ALOGPS_LOGS>
-1.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.794547544928909

> <JCHEM_PKA_STRONGEST_BASIC>
-4.909658530104724

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
45.834700000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.72e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl vanillin

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0029665 (Ethyl vanillin)

HMDB0029665
     RDKit          3D
Ethyl vanillin
 22 22  0  0  0  0  0  0  0  0999 V2000
   -3.5223    0.8310   -0.1193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0436    0.7818    0.1102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4385   -0.3602   -0.4602 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0709   -0.5196   -0.3153 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6718    0.4164    0.3689 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0476    0.2862    0.5325 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7727    1.3059    1.2632 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2086    2.3062    1.7569 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7162   -0.7972    0.0079 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9884   -1.7404   -0.6779 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6072   -1.6024   -0.8379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1261   -2.5508   -1.5277 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7693    0.3087   -1.0717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8150    1.8886   -0.2031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0411    0.3230    0.7228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7939    0.8664    1.2046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5730    1.6945   -0.3482 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1806    1.2933    0.8023 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8362    1.2154    1.3956 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7991   -0.9060    0.1329 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4862   -2.6089   -1.1052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1207   -2.4319   -1.6314 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  1  0
  7  8  2  0
  6  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11  4  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  2 17  1  0
  5 18  1  0
  7 19  1  0
  9 20  1  0
 10 21  1  0
 12 22  1  0
M  END
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PDB for HMDB0029665 (Ethyl vanillin)

HEADER    PROTEIN                                 27-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-MAY-19         0                                  
HETATM    1  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334   3.850   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       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1   12                                                       
CONECT    3    4    7                                                       
CONECT    4    3    8                                                       
CONECT    5    7    9                                                       
CONECT    6    7   10                                                       
CONECT    7    3    5    6                                                  
CONECT    8    4    9   11                                                  
CONECT    9    5    8   12                                                  
CONECT   10    6                                                            
CONECT   11    8                                                            
CONECT   12    2    9                                                       
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END
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3D PDB for HMDB0029665 (Ethyl vanillin)

COMPND    HMDB0029665
HETATM    1  C1  UNL     1      -3.522   0.831  -0.119  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.044   0.782   0.110  1.00  0.00           C  
HETATM    3  O1  UNL     1      -1.438  -0.360  -0.460  1.00  0.00           O  
HETATM    4  C3  UNL     1      -0.071  -0.520  -0.315  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.672   0.416   0.369  1.00  0.00           C  
HETATM    6  C5  UNL     1       2.048   0.286   0.533  1.00  0.00           C  
HETATM    7  C6  UNL     1       2.773   1.306   1.263  1.00  0.00           C  
HETATM    8  O2  UNL     1       2.209   2.306   1.757  1.00  0.00           O  
HETATM    9  C7  UNL     1       2.716  -0.797   0.008  1.00  0.00           C  
HETATM   10  C8  UNL     1       1.988  -1.740  -0.678  1.00  0.00           C  
HETATM   11  C9  UNL     1       0.607  -1.602  -0.838  1.00  0.00           C  
HETATM   12  O3  UNL     1      -0.126  -2.551  -1.528  1.00  0.00           O  
HETATM   13  H1  UNL     1      -3.769   0.309  -1.072  1.00  0.00           H  
HETATM   14  H2  UNL     1      -3.815   1.889  -0.203  1.00  0.00           H  
HETATM   15  H3  UNL     1      -4.041   0.323   0.723  1.00  0.00           H  
HETATM   16  H4  UNL     1      -1.794   0.866   1.205  1.00  0.00           H  
HETATM   17  H5  UNL     1      -1.573   1.694  -0.348  1.00  0.00           H  
HETATM   18  H6  UNL     1       0.181   1.293   0.802  1.00  0.00           H  
HETATM   19  H7  UNL     1       3.836   1.215   1.396  1.00  0.00           H  
HETATM   20  H8  UNL     1       3.799  -0.906   0.133  1.00  0.00           H  
HETATM   21  H9  UNL     1       2.486  -2.609  -1.105  1.00  0.00           H  
HETATM   22  H10 UNL     1      -1.121  -2.432  -1.631  1.00  0.00           H  
CONECT    1    2   13   14   15
CONECT    2    3   16   17
CONECT    3    4
CONECT    4    5    5   11
CONECT    5    6   18
CONECT    6    7    9    9
CONECT    7    8    8   19
CONECT    9   10   20
CONECT   10   11   11   21
CONECT   11   12
CONECT   12   22
END
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SMILES for HMDB0029665 (Ethyl vanillin)

CCOC1=C(O)C=CC(C=O)=C1
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INCHI for HMDB0029665 (Ethyl vanillin)

InChI=1S/C9H10O3/c1-2-12-9-5-7(6-10)3-4-8(9)11/h3-6,11H,2H2,1H3
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
2-Ethoxy-4-formylphenolChEBI
3-EthoxyprotocatechualdehydeChEBI
4-Hydroxy-3-ethoxybenzaldehydeChEBI
BourbonalChEBI
Ethyl protalChEBI
VanilalChEBI
3-Ethoxy-4-hydroxybenzaldehydeMeSH
3-ETHOXY-4-hydroxy-benzaldehydeHMDB
AethylvanillinHMDB
EthavanHMDB
EthovanHMDB
Ethyl proto-catechualdehyde-3-ethyl etherHMDB
Ethyl protocatechualdehydeHMDB
Ethyl vanillin (NF)HMDB
Ethyl vanillin, usan?HMDB
Ethyl-vanillinHMDB
EthylprotalHMDB
Ethylprotocatechualdehyde-3-ethyl etherHMDB
Ethylprotocatechuic aldehydeHMDB
EthylvanillinHMDB
FEMA 2464HMDB
Protocatechuic aldehyde 3-ethyl etherHMDB
Protocatechuic aldehyde ethyl etherHMDB
QuantrovanilHMDB
Quantrovanil, vanillalHMDB
RhodiaromeHMDB
VanbeenolHMDB
VanillalHMDB
VaniromHMDB
VaniromeHMDB
Chemical FormulaC9H10O3
Average Molecular Weight166.1739
Monoisotopic Molecular Weight166.062994186
IUPAC Name3-ethoxy-4-hydroxybenzaldehyde
Traditional Nameethyl vanillin
CAS Registry Number121-32-4
SMILES
CCOC1=C(O)C=CC(C=O)=C1
InChI Identifier
InChI=1S/C9H10O3/c1-2-12-9-5-7(6-10)3-4-8(9)11/h3-6,11H,2H2,1H3
InChI KeyCBOQJANXLMLOSS-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as hydroxybenzaldehydes. These are organic aromatic compounds containing a benzene ring carrying an aldehyde group and a hydroxyl group.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentHydroxybenzaldehydes
Alternative Parents
Substituents
  • Hydroxybenzaldehyde
  • Phenoxy compound
  • Phenol ether
  • Benzoyl
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Alkyl aryl ether
  • Benzenoid
  • Monocyclic benzene moiety
  • Ether
  • Organic oxide
  • Hydrocarbon derivative
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationSource
ProcessNot Available
Role
Industrial application
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point76 - 78 °CNot Available
Boiling Point285.00 to 294.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility2.82 mg/mL at 25 °CNot Available
LogP1.58Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility2.72 g/LALOGPS
logP1.82ALOGPS
logP1.58ChemAxon
logS-1.8ALOGPS
pKa (Strongest Acidic)7.79ChemAxon
pKa (Strongest Basic)-4.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area46.53 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity45.83 m³·mol⁻¹ChemAxon
Polarizability17 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+136.5531661259
DarkChem[M-H]-133.44231661259
DeepCCS[M+H]+136.51530932474
DeepCCS[M-H]-132.71630932474
DeepCCS[M-2H]-170.49330932474
DeepCCS[M+Na]+146.03230932474
AllCCS[M+H]+135.232859911
AllCCS[M+H-H2O]+130.832859911
AllCCS[M+NH4]+139.232859911
AllCCS[M+Na]+140.432859911
AllCCS[M-H]-134.332859911
AllCCS[M+Na-2H]-135.332859911
AllCCS[M+HCOO]-136.632859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Ethyl vanillinCCOC1=C(O)C=CC(C=O)=C12436.8Standard polar33892256
Ethyl vanillinCCOC1=C(O)C=CC(C=O)=C11439.8Standard non polar33892256
Ethyl vanillinCCOC1=C(O)C=CC(C=O)=C11444.3Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Ethyl vanillin,1TMS,isomer #1CCOC1=CC(C=O)=CC=C1O[Si](C)(C)C1571.5Semi standard non polar33892256
Ethyl vanillin,1TBDMS,isomer #1CCOC1=CC(C=O)=CC=C1O[Si](C)(C)C(C)(C)C1815.4Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - Ethyl vanillin EI-B (Non-derivatized)splash10-000i-7900000000-82021b1b58fb03cd9cc62017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Ethyl vanillin EI-B (Non-derivatized)splash10-000i-8900000000-120b162ff2c185f413bb2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Ethyl vanillin EI-B (Non-derivatized)splash10-000i-4900000000-5cc4d780ed9e9279561d2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Ethyl vanillin EI-B (Non-derivatized)splash10-000i-7900000000-82021b1b58fb03cd9cc62018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Ethyl vanillin EI-B (Non-derivatized)splash10-000i-8900000000-120b162ff2c185f413bb2018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Ethyl vanillin EI-B (Non-derivatized)splash10-000i-4900000000-5cc4d780ed9e9279561d2018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Ethyl vanillin GC-MS (Non-derivatized) - 70eV, Positivesplash10-000i-0900000000-afc9dd7ed64604d0102f2016-09-22Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Ethyl vanillin GC-MS (1 TMS) - 70eV, Positivesplash10-00di-4950000000-a33f56f4bc60325bef652017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Ethyl vanillin GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - Ethyl vanillin 15V, Negative-QTOFsplash10-014r-1900000000-7731b0038b523b9194632021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Ethyl vanillin 30V, Negative-QTOFsplash10-014r-1900000000-8df27c702ca0792480d12021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Ethyl vanillin 60V, Negative-QTOFsplash10-0006-9400000000-f2fc05096f0752c35b852021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Ethyl vanillin 45V, Negative-QTOFsplash10-000l-6900000000-bfaf6c2a0d0819eff8d92021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Ethyl vanillin 90V, Negative-QTOFsplash10-0006-9100000000-b60e34d7d812476e39762021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Ethyl vanillin 75V, Negative-QTOFsplash10-0006-9200000000-301672a18e1b7b1a036b2021-09-20HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl vanillin 10V, Positive-QTOFsplash10-014i-0900000000-89239990c4a10955d9882016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl vanillin 20V, Positive-QTOFsplash10-014r-1900000000-5c128876e8bad02cc8392016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl vanillin 40V, Positive-QTOFsplash10-05fu-9700000000-bf41857855baca586fed2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl vanillin 10V, Negative-QTOFsplash10-014i-0900000000-6b1cd6daa42968b433bc2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl vanillin 20V, Negative-QTOFsplash10-014r-1900000000-270e0adeb0ef058d650d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl vanillin 40V, Negative-QTOFsplash10-052s-9700000000-34282a16d387610767af2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl vanillin 10V, Negative-QTOFsplash10-000i-0900000000-eab654448b8a4a51a1c62021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl vanillin 20V, Negative-QTOFsplash10-052r-0900000000-5d7d62f2d4ae53ba017f2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl vanillin 40V, Negative-QTOFsplash10-0a4l-9500000000-b30c8cfc66d63ac1989c2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl vanillin 10V, Positive-QTOFsplash10-014i-0900000000-89f6c95a9e36813efac22021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl vanillin 20V, Positive-QTOFsplash10-00di-1900000000-751f2c2b53ed77f719ae2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl vanillin 40V, Positive-QTOFsplash10-00o0-9200000000-3f9070e823d202f2c5aa2021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-03FELIX 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 ID728
FooDB IDFDB000841
KNApSAcK IDNot Available
Chemspider ID8154
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkEthylvanillin
METLIN IDNot Available
PubChem Compound8467
PDB IDNot Available
ChEBI ID48408
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1002652
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Download (PDF)
General References
  1. CAUJOLLE F, MEYNIER D: [Effects of vanillin, orthovanillin, ethylvanillin and their corresponding dialdehydes on smooth muscle fibers]. Ann Pharm Fr. 1954 Jun;12(6):448-58. [PubMed:13229068 ]
  2. Shimada M, Habe T, Umezawa T, Higuchi T, Okamoto T: The C-C bond cleavage of a lignin model compound, 1,2-diarylpropane-1,3-diol, with a heme-enzyme model catalyst tetraphenylporphyrinatoiron(III)chloride in the presence of tert-butylhydroperoxide. Biochem Biophys Res Commun. 1984 Aug 16;122(3):1247-52. [PubMed:6477560 ]
  3. DESHUSSES J, DESBAUMES P: [Paper chromatography of vanillin and ethylvanillin in food stuffs]. Mitt Geb Lebensmittelunters Hyg. 1957;48(2):49-58. [PubMed:13464725 ]
  4. Sasaki YuF, Imanishi H, Ohta T, Shirasu Y: Effects of antimutagenic flavourings on SCEs induced by chemical mutagens in cultured Chinese hamster cells. Mutat Res. 1987 Nov;189(3):313-8. [PubMed:3670335 ]
  5. Jansson T, Curvall M, Hedin A, Enzell CR: In vitro studies of the biological effects of cigarette smoke condensate. III. Induction of SCE by some phenolic and related constituents derived from cigarette smoke. A study of structure-activity relationships. Mutat Res. 1988 Sep;206(1):17-24. [PubMed:3412370 ]
  6. CAUJOLLE F, MEYNIER D: [Toxicity of vanillin, o-vanillin, ethylvanillin and the corresponding isophthalaldehydes]. Ann Pharm Fr. 1954 Jan;12(1):42-9. [PubMed:13171720 ]
  7. Fujioka K, Shibamoto T: Improved malonaldehyde assay using headspace solid-phase microextraction and its application to the measurement of the antioxidant activity of phytochemicals. J Agric Food Chem. 2005 Jun 15;53(12):4708-13. [PubMed:15941304 ]
  8. WOGGON H, KOEHLER U: [Paper chromato-oscillopolarographic determination of vanillin and ethylvanillin in food]. Ernahrungsforsch Ber Mitt. 1960;5:402-9. [PubMed:13786183 ]
  9. PROFFT E, STEINKE U: [ON ETHYLVANILLIN. I]. Arch Pharm Ber Dtsch Pharm Ges. 1964 May;297:282-91. [PubMed:14243749 ]
  10. Timotheou-Potamia M, Calokerinos AC: Chemiluminometric determination of vanillin in commercial vanillin products. Talanta. 2007 Jan 15;71(1):208-12. doi: 10.1016/j.talanta.2006.03.046. Epub 2006 Jun 19. [PubMed:19071290 ]
  11. HALD JG: [Detection of 2-alkoxyphenols in vanillin and ethylvanillin]. Dan Tidsskr Farm. 1961 Apr;35:73-7. [PubMed:13710686 ]
  12. Kahoun D, Rezkova S, Veskrnova K, Kralovsky J, Holcapek M: Determination of phenolic compounds and hydroxymethylfurfural in meads using high performance liquid chromatography with coulometric-array and UV detection. J Chromatogr A. 2008 Aug 15;1202(1):19-33. doi: 10.1016/j.chroma.2008.06.016. Epub 2008 Jun 18. [PubMed:18620360 ]
  13. Lima DL, Duarte AC, Esteves VI: Optimization of phenolic compounds analysis by capillary electrophoresis. Talanta. 2007 Jun 15;72(4):1404-9. doi: 10.1016/j.talanta.2007.01.049. Epub 2007 Jan 30. [PubMed:19071776 ]
  14. PROFFT E, STEINKE U: [ON ETHYLVANILLIN. II]. Arch Pharm Ber Dtsch Pharm Ges. 1964 May;297:292-8. [PubMed:14243750 ]
  15. Zech M, Glaser B: Compound-specific delta18O analyses of neutral sugars in soils using gas chromatography-pyrolysis-isotope ratio mass spectrometry: problems, possible solutions and a first application. Rapid Commun Mass Spectrom. 2009 Nov;23(22):3522-32. doi: 10.1002/rcm.4278. [PubMed:19844972 ]
  16. Ohta T, Watanabe M, Watanabe K, Shirasu Y, Kada T: Inhibitory effects of flavourings on mutagenesis induced by chemicals in bacteria. Food Chem Toxicol. 1986 Jan;24(1):51-4. [PubMed:3512393 ]
  17. Rhee YS, Shin YH, Park CW, Chi SC, Park ES: Effect of flavors on the viscosity and gelling point of aqueous poloxamer solution. Arch Pharm Res. 2006 Dec;29(12):1171-8. [PubMed:17225469 ]
  18. Cocinero EJ, Lesarri A, Ecija P, Grabow JU, Fernandez JA, Castano F: Conformational equilibria in vanillin and ethylvanillin. Phys Chem Chem Phys. 2010 Oct 21;12(39):12486-93. doi: 10.1039/c0cp00585a. Epub 2010 Aug 19. [PubMed:20721403 ]
  19. Ohashi M, Omae H, Hashida M, Sowa Y, Imai S: Determination of vanillin and related flavor compounds in cocoa drink by capillary electrophoresis. J Chromatogr A. 2007 Jan 5;1138(1-2):262-7. Epub 2006 Nov 7. [PubMed:17084851 ]
  20. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .