Record Information
Version1.0
Creation date2010-04-08 22:09:10 UTC
Update date2015-07-20 22:33:01 UTC
Primary IDFDB010512
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameButylparaben
DescriptionButylparaben belongs to the class of organic compounds known as p-hydroxybenzoic acid alkyl esters. These are aromatic compounds containing a benzoic acid, which is esterified with an alkyl group and para-substituted with a hydroxyl group. Butylparaben is a very faint and phenolic tasting compound. Based on a literature review very few articles have been published on Butylparaben.
CAS Number94-26-8
Structure
Thumb
Synonyms
SynonymSource
4-(Butoxycarbonyl)phenolHMDB
4-Hydroxybenzoic acid butyl esterHMDB
4-Hydroxybenzoic acid, butyl esterHMDB
Aseptoform butylHMDB
Benzoic acid, 4-hydroxy-, butyl esterHMDB
Benzoic acid, P-hydroxy-, butyl esterHMDB
ButobenHMDB
Butyl //p//-hydroxybenzoateHMDB
Butyl 4-hydroxybenzoateHMDB
Butyl butexHMDB
Butyl chemoseptHMDB
Butyl P-hydroxybenzoateHMDB
Butyl par aseptHMDB
Butyl parabenHMDB
Butyl parahydroxybenzoateHMDB
Butyl parahydroxybenzoate (JP15)HMDB
Butyl paraseptHMDB
Butyl tegoseptHMDB
Butyl-P-hydroxybenzoateHMDB, MeSH
Butyl-paraseptHMDB
Butylparaben (NF)HMDB
FEMA 2203HMDB
Lexgard bHMDB
N-Butyl 4-hydroxybenzoateHMDB
N-Butyl hydroxybenzoateHMDB
N-Butyl P-hydroxybenzoateHMDB
N-Butyl parabenHMDB
N-Butyl parahydroxybenzoateHMDB
N-Butyl-4-hydroxybenzoateHMDB
N-Butyl-P-hydroxybenzoateHMDB
N-Butyl-parabenHMDB
NipabutylHMDB
P-Hydroxy butyl benzoateHMDB
P-Hydroxybenzoic acid butyl esterHMDB
P-Hydroxybenzoic acid N-butyl esterHMDB
P-Hydroxybenzoic acid, butyl esterHMDB
P-Hydroxybenzoic butyl esterHMDB
ParaseptHMDB
Preserval bHMDB
Solbrol bHMDB
SPFHMDB
Tegosept bHMDB
Tegosept butylHMDB
ButylparabenKEGG
Butyl parahydroxybenzoic acidGenerator
Benzoic acid, p-hydroxy-, butyl esterbiospider
Butyl p-hydroxybenzoatebiospider
Butyl parahydroxybenzoate (TN)biospider
Butyl-p-hydroxybenzoatebiospider
Butylparaben (TN)biospider
Butylparaben [usan]biospider
n-butyl 4-hydroxybenzoatebiospider
N-butyl hydroxybenzoatebiospider
N-butyl p-hydroxybenzoatebiospider
N-butyl parabenbiospider
N-butyl parahydroxybenzoatebiospider
n-Butyl-4-hydroxybenzoatebiospider
N-butyl-p-hydroxybenzoatebiospider
N-butyl-parabenbiospider
P-hydroxy butyl benzoatebiospider
P-hydroxybenzoic acid butyl esterbiospider
P-hydroxybenzoic acid n-butyl esterbiospider
P-hydroxybenzoic acid, butyl esterbiospider
P-hydroxybenzoic butyl esterbiospider
Tegosept Bdb_source
Predicted Properties
PropertyValueSource
Water Solubility0.47 g/LALOGPS
logP3.81ALOGPS
logP3ChemAxon
logS-2.6ALOGPS
pKa (Strongest Acidic)8.5ChemAxon
pKa (Strongest Basic)-6.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area46.53 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity53.94 m³·mol⁻¹ChemAxon
Polarizability21.45 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC11H14O3
IUPAC namebutyl 4-hydroxybenzoate
InChI IdentifierInChI=1S/C11H14O3/c1-2-3-8-14-11(13)9-4-6-10(12)7-5-9/h4-7,12H,2-3,8H2,1H3
InChI KeyQFOHBWFCKVYLES-UHFFFAOYSA-N
Isomeric SMILESCCCCOC(=O)C1=CC=C(O)C=C1
Average Molecular Weight194.2271
Monoisotopic Molecular Weight194.094294314
Classification
Description Belongs to the class of organic compounds known as p-hydroxybenzoic acid alkyl esters. These are aromatic compounds containing a benzoic acid, which is esterified with an alkyl group and para-substituted with a hydroxyl group.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzoic acids and derivatives
Direct Parentp-Hydroxybenzoic acid alkyl esters
Alternative Parents
Substituents
  • P-hydroxybenzoic acid alkyl ester
  • Benzoyl
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Source:

Biological location:

Role

Industrial application:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 68.02%; H 7.26%; O 24.71%DFC
Melting PointMp 68-69°DFC
Boiling PointNot Available
Experimental Water Solubility0.207 mg/mL at 20 oCYALKOWSKY,SH & HE,Y (2003)
Experimental logP3.57HANSCH,C ET AL. (1995)
Experimental pKa8.47
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
EI-MSMass Spectrum (Electron Ionization)splash10-00dr-3900000000-0366956a08d3509a13f7Spectrum
GC-MSButylparaben, non-derivatized, GC-MS Spectrumsplash10-00dr-2900000000-bb56a149a6da74d93ee8Spectrum
GC-MSButylparaben, non-derivatized, GC-MS Spectrumsplash10-0079-3900000000-3c58d2a06f7053d6232cSpectrum
GC-MSButylparaben, non-derivatized, GC-MS Spectrumsplash10-00dr-2900000000-bb56a149a6da74d93ee8Spectrum
GC-MSButylparaben, non-derivatized, GC-MS Spectrumsplash10-0079-3900000000-3c58d2a06f7053d6232cSpectrum
Predicted GC-MSButylparaben, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00di-5900000000-a07eb5ffe2dd5224cc42Spectrum
Predicted GC-MSButylparaben, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0006-4900000000-b50d93adc6a9e391c467Spectrum
Predicted GC-MSButylparaben, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , negativesplash10-0006-0900000000-e5adfc9cf6eccf247f8aSpectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , negativesplash10-0006-0900000000-2b574dc259808331afc7Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , negativesplash10-000i-1900000000-831ef1d350d13780a329Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , negativesplash10-000i-1900000000-ce6d6917117d7a334d95Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QFT , negativesplash10-0006-0900000000-56813e9a5bacca3c57f9Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , negativesplash10-0006-0900000000-e5adfc9cf6eccf247f8aSpectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , negativesplash10-0006-0900000000-2b574dc259808331afc7Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , negativesplash10-000i-1900000000-831ef1d350d13780a329Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , negativesplash10-000i-1900000000-ce6d6917117d7a334d95Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-0072-9800000000-fe4706758a9d399987b9Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-001i-9500000000-8c7830a4583c649d2753Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-000i-0900000000-4981588a915a613086d0Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-000i-0900000000-a1bc78b908d3b7a1fb17Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-0072-9800000000-fe4706758a9d399987b9Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-001i-9500000000-8c7830a4583c649d2753Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-000i-0900000000-4981588a915a613086d0Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-000i-0900000000-a1bc78b908d3b7a1fb17Spectrum
MS/MSLC-MS/MS Spectrum - 30V, Positivesplash10-00dr-0900000000-ec37bfdb07ea8c0fc84aSpectrum
MS/MSLC-MS/MS Spectrum - 40V, Positivesplash10-00di-0900000000-163529e9ff8dd2665de2Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-2900000000-5c2e16e5df0c1640445aSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0ab9-9600000000-d8a6a3f37504b01c3773Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0abc-9200000000-df6492b55ad6172bd44fSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-1900000000-aec24ddd4de8f43b0a06Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000f-3900000000-ef4eb95372bf56bcd294Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00kf-9400000000-34d1624c244b2672ad38Spectrum
NMR
TypeDescriptionView
1D NMR1H NMR SpectrumSpectrum
1D NMR13C NMR SpectrumSpectrum
ChemSpider ID6916
ChEMBL IDCHEMBL459008
KEGG Compound IDNot Available
Pubchem Compound ID7184
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB32575
CRC / DFC (Dictionary of Food Compounds) IDFBS67-S:FBS71-P
EAFUS ID413
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1007641
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
Flavours
FlavorCitations
very faint
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
phenolic
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference