Record Information
Version1.0
Creation date2010-04-08 22:09:10 UTC
Update date2015-07-20 22:33:01 UTC
Primary IDFDB010511
Secondary Accession NumbersNot Available
Chemical Information
FooDB NamePropylparaben
DescriptionPropylparaben, also known as nipazol or bayer D 206, 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. Propylparaben is a sweet, burnt, and hawthorn tasting compound. Based on a literature review a significant number of articles have been published on Propylparaben.
CAS Number94-13-3
Structure
Thumb
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility0.96 g/LALOGPS
logP3.28ALOGPS
logP2.55ChemAxon
logS-2.3ALOGPS
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 Count4ChemAxon
Refractivity49.34 m³·mol⁻¹ChemAxon
Polarizability19.35 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC10H12O3
IUPAC namepropyl 4-hydroxybenzoate
InChI IdentifierInChI=1S/C10H12O3/c1-2-7-13-10(12)8-3-5-9(11)6-4-8/h3-6,11H,2,7H2,1H3
InChI KeyQELSKZZBTMNZEB-UHFFFAOYSA-N
Isomeric SMILESCCCOC(=O)C1=CC=C(O)C=C1
Average Molecular Weight180.2005
Monoisotopic Molecular Weight180.07864425
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 Descriptors
Ontology
Disposition

Source:

Biological location:

Role

Industrial application:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
EI-MSMass Spectrum (Electron Ionization)splash10-00dr-4900000000-1b9740067a9969c2e70d2014-09-20View Spectrum
GC-MSPropylparaben, non-derivatized, GC-MS Spectrumsplash10-00dr-2900000000-5ad831b2650fc930116cSpectrum
GC-MSPropylparaben, non-derivatized, GC-MS Spectrumsplash10-00dr-2900000000-5ad831b2650fc930116cSpectrum
Predicted GC-MSPropylparaben, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00di-4900000000-ea56320d2db779d7b4baSpectrum
Predicted GC-MSPropylparaben, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0006-3910000000-6627fe49566ac19f2646Spectrum
Predicted GC-MSPropylparaben, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
MS/MSLC-MS/MS Spectrum - LC-ESI-QFT , negativesplash10-004i-0900000000-a528bf6bd610eaa4d56d2017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - 35V, Negativesplash10-004i-0900000000-a528bf6bd610eaa4d56d2021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 20V, Positivesplash10-0079-0900000000-f8b4d22e11212406a6692021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 10V, Positivesplash10-000i-0900000000-c2e531f56db73c6d33e82021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 30V, Positivesplash10-00di-0900000000-3687d6281f4f012f14a82021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 40V, Positivesplash10-00di-0900000000-cc364f1a508151d37b722021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 10V, Negativesplash10-004i-0900000000-04f2ce573f4ba08b5bc82021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-32ccfdbd83a4d2db7d8b2021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 40V, Positivesplash10-004i-9000000000-57094c48887cb16375a42021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 10V, Positivesplash10-000i-2900000000-f3c11565fcd12f9e860b2021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 30V, Positivesplash10-004r-0900000000-f3bacac2e75bf5f75e202021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 45V, Positivesplash10-000l-4900000000-a177f5dd4882f3644ebc2021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 20V, Positivesplash10-002b-9400000000-9bab2a6dfc09b743ab7e2021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 20V, Negativesplash10-000i-0900000000-33c4bb8f3aa111e3c3aa2021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 10V, Negativesplash10-004i-2900000000-cae53eb5d810f1eb49c72021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 20V, Negativesplash10-0006-9200000000-0217e404cbb1450be5b22021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 30V, Negativesplash10-0079-0900000000-75d92497c0382dfbecd52021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 90V, Negativesplash10-052f-9200000000-9b90e1d540d5b83dcbc22021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 90V, Positivesplash10-052f-9200000000-fd8218d9ad65ba82afca2021-09-20View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-2900000000-4ca188f06fa4b53e32482016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-006x-9600000000-5d01c0904ab22d191c712016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9300000000-13a8f8a6fa20b2a61dd82016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-1900000000-c039bed96e2f85d3b72c2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000l-3900000000-476bdcb3573067826dc12016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9400000000-7a7313c9b1e989f7c4dc2016-08-03View Spectrum
NMR
TypeDescriptionView
1D NMR1H NMR Spectrum (1D, 90 MHz, CDCl3, experimental)Spectrum
1D NMR13C NMR Spectrum (1D, 25.16 MHz, CDCl3, experimental)Spectrum
ChemSpider ID6907
ChEMBL IDCHEMBL194014
KEGG Compound IDNot Available
Pubchem Compound ID7175
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB32574
CRC / DFC (Dictionary of Food Compounds) IDFBS67-S:FBS70-O
EAFUS ID3222
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1034161
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
Processing...
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
Flavours
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference