VANILLIN ISOBUTYRATE (CED0012570)

Record Information
Version1.0
Creation Date2016-05-19 02:30:33 UTC
Update Date2026-08-18 17:59:19 UTC
SynCED IDCED0012570
Secondary Accession Numbers
  • CHEM007814
Identification
Common NameVANILLIN ISOBUTYRATE
ClassSmall Molecule
Description
VANILLIN ISOBUTYRATE belongs to the phenol esters, a class of benzenoids within the organic compounds. This compound has the formula C12H14O4 and an average molecular weight of 222.24 g/mol. In industrial applications, it is utilized as a fragrance, as well as a flavouring and nutrient. VANILLIN ISOBUTYRATE is found in indoor air, specifically within air, dust, and atmospheric transport. The recorded route of exposure for this compound is inhalation.
Contaminant TypeNot Available
Chemical Structure
Synonyms
ValueSource
Vanillin isobutyric acidGenerator
FEMA 3754HMDB
IsobutavanHMDB
4-Formyl-2-methoxyphenyl 2-methylpropanoic acidGenerator
Chemical FormulaC12H14O4
Average Molecular Mass222.237 g/mol
Monoisotopic Mass222.089 g/mol
CAS Registry Number20665-85-4
IUPAC Name4-formyl-2-methoxyphenyl 2-methylpropanoate
Traditional Name4-formyl-2-methoxyphenyl 2-methylpropanoate
SMILESCOC1=C(OC(=O)C(C)C)C=CC(C=O)=C1
InChI IdentifierInChI=1S/C12H14O4/c1-8(2)12(14)16-10-5-4-9(7-13)6-11(10)15-3/h4-8H,1-3H3
InChI KeyBGKAKRUFBSTALK-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as phenol esters. These are aromatic compounds containing a benzene ring substituted by a hydroxyl group and an ester group.
KingdomOrganic compounds
Super ClassBenzenoids
ClassPhenol esters
Sub ClassNot Available
Direct ParentPhenol esters
Alternative Parents
Substituents
  • Phenol ester
  • Phenoxy compound
  • Anisole
  • Benzaldehyde
  • Methoxybenzene
  • Phenol ether
  • Benzoyl
  • Alkyl aryl ether
  • Aryl-aldehyde
  • Monocyclic benzene moiety
  • Carboxylic acid ester
  • Ether
  • Carboxylic acid derivative
  • Monocarboxylic acid or derivatives
  • Carbonyl group
  • Organooxygen compound
  • Aldehyde
  • Hydrocarbon derivative
  • Organic oxide
  • Organic oxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Organoleptic EffectsNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.42 g/LALOGPS
logP2.25ALOGPS
logP2.38ChemAxon
logS-2.7ALOGPS
pKa (Strongest Basic)-4.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area52.6 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity59.44 m³·mol⁻¹ChemAxon
Polarizability23.14 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted GC-MSPredicted GC-MS Spectrumsplash10-0fdo-8910000000-2d7cfa83307798d0afbfNot AvailableView Spectrum
Predicted GC-MSPredicted GC-MS SpectrumNot AvailableNot AvailableView Spectrum
Predicted GC-MSPredicted GC-MS SpectrumNot AvailableNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-004i-0900000000-e14af552e9b8db2e9364Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-014i-9000000000-ed8d9d8c1adcba78ab3eNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-00ou-9800000000-3e69e882204361a9a257Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-00bc-3900000000-20330bc7cb80b4cf2ef2Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-00di-0900000000-1a1e3d54f88fd157a5deNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-00di-0910000000-70714079ed7e95d6ef74Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0umj-5900000000-82639734b79004580e2bNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0udj-7900000000-a0eea15924ac087b77f8Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-004i-9200000000-bab0e6b59be9a589fdf8Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-00b9-9700000000-2002a92aa776f731f547Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-00di-0900000000-3a6c7d7f9113fed59174Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-00di-3900000000-a00fe976c698b4ed6325Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-00di-4290000000-5ab713e0abcc3537b105Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-00dl-9220000000-bf4860b04da09072ce68Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-05fu-9200000000-e1d19d9c5fa12d20d89dNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-00di-0190000000-04c60ba217267f440811Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-00di-3890000000-5182553d6b920ad8598cNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-014r-9600000000-b70b1735f77e1b1a194eNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-00dr-8090000000-4152470ffe84d9eca4c8Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-000i-9740000000-6b680ec6779d356e92b8Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-014r-9230000000-a17cfa7b37261c0463dbNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-00di-1190000000-a0add6e6a2add28948c5Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-05fu-9660000000-81e2f89e6192568e3bc4Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0f6x-9600000000-82f6a1d940d36f040b68Not AvailableView Spectrum
Toxicity Profile
Toxicity Values
Toxicity ValueOrganismDose DescriptorRoute of ExposurePredicted or ExperimentalToxicity RatingReference
2769.0 Log mg/kg [1600:4900]RatLD50oralpredictedNot AvailableNot Available
Toxicity / Toxin ClassNot Available
Mechanism of ToxicityNot Available
Carcinogenicity (IARC Classification)Not Available
Minimum Risk LevelNot Available
SymptomsNot Available
TreatmentNot Available
Health Effects
Health EffectRelationshipDirectionDescriptionReference
Exposure Sources
Source IDSourceSectorReference
CEDs000010Insecticides?Insecticides are synthetic chemicals designed to control or eliminate insect pests that threaten crops and other agricultural products.Agriculture & land managementPubChem
CEDs000019Indoor air?Indoor air can be a significant reservoir for synthetic chemical contaminants, which often originate from various sources within enclosed environments.Air, dust & atmospheric transportNot Available
CEDs000233Brushes?Brushes used in personal care and cosmetics can be a source of synthetic chemical contamination due to the materials and coatings used in their manufacturing.Personal care & cosmeticsPubChem
CEDs000545Food Preservation?Food preservation often involves the use of synthetic chemicals, such as preservatives, flavor enhancers, and color additives, to extend shelf life and enhance the sensory qualities of food products.Food, food processing & cookwarePubChem
CEDs000561Perfumes Within Detergents And Soaps?Perfumes within detergents and soaps are synthetic fragrance compounds added to enhance the sensory experience of cleaning products.Household cleaning & consumer productsPubChem
CEDs000563Soap Detergents?Soap detergents are synthetic surfactants designed to enhance the cleaning efficacy of water by reducing surface tension, allowing for better interaction with dirt and grease.Household cleaning & consumer productsPubChem
CEDs000580Manufacture Preparation Of Tobacco Products?The manufacture and preparation of tobacco products involve various processes that can result in the introduction of synthetic chemicals into the environment.Industrial manufacturing & chemical processingPubChem
CEDs000596Acaricides?Acaricides are synthetic chemicals specifically designed to target and control mite populations that can damage crops and plants.Agriculture & land managementPubChem
CEDs000600Herbicides And Algicides?Herbicides and algicides are synthetic chemicals primarily used to control unwanted plants and algae in various environments.Agriculture & land managementPubChem
CEDs000602Molluscicides?Molluscicides are synthetic chemicals specifically designed to control and eliminate mollusks, such as snails and slugs, which can be detrimental to crops and agricultural productivity.Agriculture & land managementPubChem
CEDs000603Nematocides?Nematocides are synthetic chemicals specifically designed to control nematodes, which are microscopic roundworms that can cause significant damage to crops and plants.Agriculture & land managementPubChem
CEDs000604Pest Attractants?Pest attractants are synthetic chemicals designed to lure specific pests for monitoring or control purposes.Agriculture & land managementPubChem
CEDs000605Pest Repellants?Pest repellents, often formulated from synthetic chemicals, are widely used to protect crops from insect infestations and other pests.Agriculture & land managementPubChem
CEDs000607Rodenticides(1)?Rodenticides are synthetic chemicals specifically formulated to control rodent populations, serving as a crucial tool in managing pests that can damage crops and spread diseases.Agriculture & land managementPubChem
CEDs000608Rodenticides?Rodenticides are chemical substances specifically designed to control rodent populations by causing death through various mechanisms, including anticoagulation or neurotoxicity.Agriculture & land managementPubChem
CEDs000609Aftershave?Aftershave is a grooming product typically used to soothe and protect the skin following shaving.Personal care & cosmeticsPubChem
CEDs000611Anti Perspirants Or Body Deoderants?Antiperspirants and body deodorants commonly contain synthetic chemicals such as aluminum compounds, parabens, and synthetic fragrances.Personal care & cosmeticsPubChem
CEDs000614Essential Oils Or Perfumes?Essential oils and perfumes are complex mixtures of volatile compounds derived from natural or synthetic sources, commonly used for their aromatic properties.Personal care & cosmeticsPubChem
CEDs000617Lip Care Products?Lip care products, including lipsticks, balms, and glosses, often contain a variety of synthetic chemicals such as parabens, phthalates, and synthetic fragrances.Personal care & cosmeticsPubChem
CEDs000739Inks?Inks are complex mixtures composed of pigments or dyes, solvents, resins, and additives used primarily for printing and writing applications.Paper, pulp & fiber productsPubChem
CEDs000743Sludge Treatment?Sludge treatment involves the processing of waste materials generated from wastewater treatment plants, which often contain a variety of organic and inorganic substances.Wastewater, sanitation & biosolidsPubChem
CEDs000744Water, Wastewater, & Sewage Treatment?Water, wastewater, and sewage treatment processes are critical for managing and mitigating pollutants in water systems.Wastewater, sanitation & biosolidsPubChem
Pathways
0 pathwaysPathway Source: PathBank

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Broad substrate specificity ATP-binding cassette transporter ABCG2 structureClick to view 3D structureBroad substrate specificity ATP-binding cassette transporter ABCG2Q9UNQ0HumansPredicted (SEA)
Prediction Confidence Score
0.379
Applicability Domain
0.388
Statistical Significance
0.0052
Supporting Reference Compounds
126
E-value
40.6373
Carbonic anhydrase 9 structureClick to view 3D structureCarbonic anhydrase 9Q16790HumansPredicted (SEA)
Prediction Confidence Score
0.35
Applicability Domain
0.378
Statistical Significance
0.0134
Supporting Reference Compounds
372
E-value
104.084
Carbonic anhydrase 7 structureClick to view 3D structureCarbonic anhydrase 7P43166HumansPredicted (SEA)
Prediction Confidence Score
0.35
Applicability Domain
0.378
Statistical Significance
0.0082
Supporting Reference Compounds
242
E-value
64.2256
Amine oxidase [flavin-containing] B structureClick to view 3D structureAmine oxidase [flavin-containing] BP27338HumansPredicted (SEA)
Prediction Confidence Score
0.348
Applicability Domain
0.388
Statistical Significance
0.0136
Supporting Reference Compounds
315
E-value
106.031
Carbonic anhydrase 12 structureClick to view 3D structureCarbonic anhydrase 12O43570HumansPredicted (SEA)
Prediction Confidence Score
0.346
Applicability Domain
0.378
Statistical Significance
0.0131
Supporting Reference Compounds
332
E-value
101.749
Carbonic anhydrase 2 structureClick to view 3D structureCarbonic anhydrase 2P00918HumansPredicted (SEA)
Prediction Confidence Score
0.346
Applicability Domain
0.378
Statistical Significance
0.0184
Supporting Reference Compounds
472
E-value
143.165
Nuclear factor erythroid 2-related factor 2 structureClick to view 3D structureNuclear factor erythroid 2-related factor 2Q16236HumansPredicted (SEA)
Prediction Confidence Score
0.345
Applicability Domain
0.386
Statistical Significance
9.60e-04
Supporting Reference Compounds
19
E-value
7.47353
Carbonic anhydrase 1 structureClick to view 3D structureCarbonic anhydrase 1P00915HumansPredicted (SEA)
Prediction Confidence Score
0.344
Applicability Domain
0.378
Statistical Significance
0.0161
Supporting Reference Compounds
407
E-value
125.571
Prostaglandin G/H synthase 1 structureClick to view 3D structureProstaglandin G/H synthase 1P23219HumansPredicted (SEA)
Prediction Confidence Score
0.342
Applicability Domain
0.415
Statistical Significance
0.0036
Supporting Reference Compounds
136
E-value
28.1036
Click to view 3D structureTubulin beta-1 chainQ9H4B7HumansPredicted (SEA)
Prediction Confidence Score
0.339
Applicability Domain
0.356
Statistical Significance
6.00e-04
Supporting Reference Compounds
3
E-value
4.67095
Cytochrome P450 1A1 structureClick to view 3D structureCytochrome P450 1A1P04798HumansPredicted (SEA)
Prediction Confidence Score
0.336
Applicability Domain
0.415
Statistical Significance
0.0036
Supporting Reference Compounds
77
E-value
28.2593
Epidermal growth factor receptor structureClick to view 3D structureEpidermal growth factor receptorP00533HumansPredicted (SEA)
Prediction Confidence Score
0.335
Applicability Domain
0.37
Statistical Significance
0.0703
Supporting Reference Compounds
1301
E-value
547.28
Carbonic anhydrase 14 structureClick to view 3D structureCarbonic anhydrase 14Q9ULX7HumansPredicted (SEA)
Prediction Confidence Score
0.333
Applicability Domain
0.378
Statistical Significance
0.008
Supporting Reference Compounds
172
E-value
62.3572
Carbonic anhydrase 6 structureClick to view 3D structureCarbonic anhydrase 6P23280HumansPredicted (SEA)
Prediction Confidence Score
0.332
Applicability Domain
0.378
Statistical Significance
0.0062
Supporting Reference Compounds
151
E-value
48.1887
Polyunsaturated fatty acid 5-lipoxygenase structureClick to view 3D structurePolyunsaturated fatty acid 5-lipoxygenaseP09917HumansPredicted (SEA)
Prediction Confidence Score
0.331
Applicability Domain
0.386
Statistical Significance
0.0068
Supporting Reference Compounds
182
E-value
52.9375
Tissue factor structureClick to view 3D structureTissue factorP13726HumansPredicted (SEA)
Prediction Confidence Score
0.324
Applicability Domain
0.386
Statistical Significance
0.0029
Supporting Reference Compounds
29
E-value
22.9655
Amyloid-beta precursor protein structureClick to view 3D structureAmyloid-beta precursor proteinP05067HumansPredicted (SEA)
Prediction Confidence Score
0.321
Applicability Domain
0.37
Statistical Significance
0.0086
Supporting Reference Compounds
109
E-value
66.7946
Prostaglandin G/H synthase 2 structureClick to view 3D structureProstaglandin G/H synthase 2P35354HumansPredicted (SEA)
Prediction Confidence Score
0.318
Applicability Domain
0.37
Statistical Significance
0.0105
Supporting Reference Compounds
201
E-value
81.8974
ATP-dependent translocase ABCB1 structureClick to view 3D structureATP-dependent translocase ABCB1P08183HumansPredicted (SEA)
Prediction Confidence Score
0.318
Applicability Domain
0.37
Statistical Significance
0.0112
Supporting Reference Compounds
139
E-value
87.0354
Click to view 3D structureCarbonic anhydrase 5A, mitochondrialP35218HumansPredicted (SEA)
Prediction Confidence Score
0.316
Applicability Domain
0.378
Statistical Significance
0.0115
Supporting Reference Compounds
165
E-value
89.9158
Dual specificity protein kinase CLK4 structureClick to view 3D structureDual specificity protein kinase CLK4Q9HAZ1HumansPredicted (SEA)
Prediction Confidence Score
0.307
Applicability Domain
0.37
Statistical Significance
0.0764
Supporting Reference Compounds
742
E-value
594.69
Cytochrome P450 1B1 structureClick to view 3D structureCytochrome P450 1B1Q16678HumansPredicted (SEA)
Prediction Confidence Score
0.306
Applicability Domain
0.381
Statistical Significance
0.0069
Supporting Reference Compounds
88
E-value
53.9495
Dual specificity tyrosine-phosphorylation-regulated kinase 1A structureClick to view 3D structureDual specificity tyrosine-phosphorylation-regulated kinase 1AQ13627HumansPredicted (SEA)
Prediction Confidence Score
0.306
Applicability Domain
0.37
Statistical Significance
0.0879
Supporting Reference Compounds
906
E-value
684.217
Nuclear factor NF-kappa-B p105 subunit structureClick to view 3D structureNuclear factor NF-kappa-B p105 subunitP19838HumansPredicted (SEA)
Prediction Confidence Score
0.303
Applicability Domain
0.488
Statistical Significance
6.80e-04
Supporting Reference Compounds
18
E-value
5.29375
Cytochrome P450 2D6 structureClick to view 3D structureCytochrome P450 2D6P10635HumansPredicted (SEA)
Prediction Confidence Score
0.303
Applicability Domain
0.386
Statistical Significance
0.0991
Supporting Reference Compounds
1130
E-value
771.875
Concentrations
Not Available
External Links
DrugBank IDNot Available
HMDB IDHMDB0037681
FooDB IDFDB016808
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID470078
ChEBI IDNot Available
PubChem Compound ID539829
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available