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
DescriptionAntimicrobial agent, preservative, flavouring agent
CAS Number94-13-3
Structure
Thumb
Synonyms
SynonymSource
4-Hydroxybenzoic acid propyl esterChEBI
4-Hydroxybenzoic acid, propyl esterChEBI
N-Propyl 4-hydroxybenzoateChEBI
N-Propyl p-hydroxybenzoateChEBI
N-Propyl parabenChEBI
p-Hydroxybenzoic acid propyl esterChEBI
p-Hydroxybenzoic propyl esterChEBI
p-Hydroxypropyl benzoateChEBI
p-OxybenzoesaeurepropylesterChEBI
Propyl p-hydroxybenzoateChEBI
Propyl parabenChEBI
Propyl parahydroxybenzoateChEBI
4-Hydroxybenzoate propyl esterGenerator
4-Hydroxybenzoate, propyl esterGenerator
N-Propyl 4-hydroxybenzoic acidGenerator
N-Propyl p-hydroxybenzoic acidGenerator
p-Hydroxybenzoate propyl esterGenerator
p-Hydroxypropyl benzoic acidGenerator
Propyl p-hydroxybenzoic acidGenerator
Propyl parahydroxybenzoic acidGenerator
4-Hydroxybenzoic acid propylesterHMDB
Aseptoform pHMDB
Benzoic acid, 4-hydroxy-, propyl esterHMDB
Benzoic acid, p-hydroxy-, propyl esterHMDB
Betacide pHMDB
Betacine pHMDB
Chemacide PKHMDB
Chemocide PKHMDB
Chemoside PKHMDB
Lexgard pHMDB
N-Propyl-p-hydroxybenzoateHMDB
N-PropylparabenHMDB
Nipagin pHMDB
NipasolHMDB
p-Hydroxybenzoic acid N-propyl esterHMDB
p-Hydroxybenzoic acid, propyl esterHMDB
PropaginHMDB
Propyl 4-hydroxybenzoateHMDB
Propyl aseptoformHMDB
Propyl butexHMDB
Propyl chemoseptHMDB
Propyl chemseptHMDB
Propyl paraseptHMDB
Propyl-4-hydroxybenzoateHMDB
Propyl-parabenHMDB
Propylparaben, usanHMDB
PropylparaseptHMDB
Protaben pHMDB
Solbrol pHMDB
Tegosept pHMDB
NipazolHMDB
3(Or 4)-hydroxybenzoic acid propyl esterHMDB
PEPHHMDB
Bayer D 206HMDB
Propylparaben, monosodium saltHMDB
4-hydroxybenzoic acid propyl esterbiospider
E216db_source
E217 (Na salt)db_source
FEMA 2951db_source
n-Propyl 4-hydroxybenzoatebiospider
N-propyl p-hydroxybenzoatebiospider
N-Propyl P-hydroxybenzoic acidGenerator
N-propyl-p-hydroxybenzoatebiospider
N-propylparabenbiospider
P-Hydroxybenzoate propyl esterGenerator
P-hydroxybenzoic acid n-propyl esterbiospider
P-hydroxybenzoic acid propyl esterbiospider
P-hydroxybenzoic acid, propyl esterbiospider
P-hydroxybenzoic propyl esterbiospider
P-hydroxypropyl benzoatebiospider
P-Hydroxypropyl benzoic acidGenerator
P-OxybenzoesaeurepropylesterChEBI
Propyl P-hydroxybenzoic acidGenerator
Propylparabenbiospider
Propylparaben, USANdb_source
Solbrol Pdb_source
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
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
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 ParentsNot Available
SubstituentsNot Available
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 66.65%; H 6.71%; O 26.64%DFC
Melting PointMp 96-97°DFC
Boiling PointNot Available
Experimental Water Solubility0.5 mg/mL at 25 oCYALKOWSKY,SH & HE,Y (2003)
Experimental logP3.04HANSCH,C ET AL. (1995)
Experimental pKa7.91
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-00dr-2900000000-5ad831b2650fc930116cView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-00dr-2900000000-5ad831b2650fc930116cView in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-00di-4900000000-ea56320d2db779d7b4baView in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-0006-3910000000-6627fe49566ac19f2646View in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QFT , negativesplash10-004i-0900000000-a528bf6bd610eaa4d56dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-2900000000-4ca188f06fa4b53e3248View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-006x-9600000000-5d01c0904ab22d191c71View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9300000000-13a8f8a6fa20b2a61dd8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-1900000000-c039bed96e2f85d3b72cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000l-3900000000-476bdcb3573067826dc1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9400000000-7a7313c9b1e989f7c4dcView in MoNA
MSMass Spectrum (Electron Ionization)splash10-00dr-4900000000-1b9740067a9969c2e70dView in MoNA
1D NMR1H NMR SpectrumNot AvailableView in JSpectraViewer
1D NMR13C NMR SpectrumNot AvailableView in JSpectraViewer
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
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
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
Flavours
FlavorCitations
sweet
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
smoky
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
burnt
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
woody
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
hawthorn
  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