Record Information
Version1.0
Creation date2010-04-08 22:10:24 UTC
Update date2018-05-28 23:39:50 UTC
Primary IDFDB012871
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameHeptyl 4-hydroxybenzoate
DescriptionHeptyl 4-hydroxybenzoate, also known as heptylparaben, 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. Based on a literature review very few articles have been published on Heptyl 4-hydroxybenzoate.
CAS Number1085-12-7
Structure
Thumb
Synonyms
SynonymSource
HeptylparabenKegg
Heptyl 4-hydroxybenzoic acidGenerator
Benzoic acid, 4-hydroxy-, heptyl esterHMDB
Benzoic acid, 4-hydroxy-, N-heptyl esterHMDB
Benzoic acid, P-hydroxy-, heptyl esterHMDB
Heptyl P-hydroxy benzoateHMDB
Heptyl P-hydroxybenzoateHMDB
Heptyl parabenHMDB
N-Heptyl 4-hydroxybenzoateHMDB
N-Heptyl P-hydroxybenzoateHMDB
NipaheptylHMDB
P-Hydroxybenzoic acid heptyl esterHMDB
staypro WS 7HMDB
Heptyl p-hydroxybenzoic acidGenerator
Benzoic acid, 4-hydroxy-, n-heptyl esterbiospider
Benzoic acid, p-hydroxy-, heptyl esterbiospider
Heptyl 4-hydroxybenzoatedb_source
Heptyl p-hydroxy benzoatebiospider
Heptyl p-hydroxybenzoatebiospider
n-Heptyl 4-hydroxybenzoatebiospider
N-heptyl p-hydroxybenzoatebiospider
P-hydroxybenzoic acid heptyl esterbiospider
Staypro WS 7biospider
Predicted Properties
PropertyValueSource
Water Solubility0.035 g/LALOGPS
logP4.96ALOGPS
logP4.33ChemAxon
logS-3.8ALOGPS
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 Count8ChemAxon
Refractivity67.74 m³·mol⁻¹ChemAxon
Polarizability27.81 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC14H20O3
IUPAC nameheptyl 4-hydroxybenzoate
InChI IdentifierInChI=1S/C14H20O3/c1-2-3-4-5-6-11-17-14(16)12-7-9-13(15)10-8-12/h7-10,15H,2-6,11H2,1H3
InChI KeyZTJORNVITHUQJA-UHFFFAOYSA-N
Isomeric SMILESCCCCCCCOC(=O)C1=CC=C(O)C=C1
Average Molecular Weight236.3068
Monoisotopic Molecular Weight236.141244506
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

Biological location:

Source:

Role

Biological role:

Industrial application:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 71.16%; H 8.53%; O 20.31%DFC
Melting PointMp 49-51°DFC
Boiling PointNot Available
Experimental Water Solubility0.02 mg/mL at 30 oCBEILSTEIN
Experimental logP4.83HANSCH,C ET AL. (1995)
Experimental pKaNot Available
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)splash10-0079-5900000000-3d83e4cf98254eb3e062Spectrum
Predicted GC-MSHeptyl 4-hydroxybenzoate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00di-6900000000-d6701309efb7422d3d18Spectrum
Predicted GC-MSHeptyl 4-hydroxybenzoate, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0006-6900000000-f1d3af9e0c68bafdb44fSpectrum
Predicted GC-MSHeptyl 4-hydroxybenzoate, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
MS/MSLC-MS/MS Spectrum - 90V, Negativesplash10-0006-9300000000-04df92f5b7ea8aee4cc2Spectrum
MS/MSLC-MS/MS Spectrum - 75V, Negativesplash10-0006-9300000000-462e81e1a1b1d6e11915Spectrum
MS/MSLC-MS/MS Spectrum - 15V, Negativesplash10-000i-0090000000-a25d515550160be98efeSpectrum
MS/MSLC-MS/MS Spectrum - 30V, Negativesplash10-000i-1390000000-02444847a35bf78a72adSpectrum
MS/MSLC-MS/MS Spectrum - 60V, Negativesplash10-0006-9500000000-eef56f5be2f6dffba5b6Spectrum
MS/MSLC-MS/MS Spectrum - 45V, Negativesplash10-000i-6920000000-4d0caf07016ac7adc281Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-3390000000-9d5d7a09a34e5154f037Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-006t-9410000000-630af20fa929cdb0263fSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-006x-9200000000-a3b5b661554d8ef165c7Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-2390000000-cb5171ec4305db7885a1Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-4920000000-ee414667448b4c454b78Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00ko-9400000000-7b1ffd799d20e79a4077Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-2690000000-1b18cc5b280969e4eaa5Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-5900000000-7e746c44ef2dfcda9e49Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00di-9600000000-149b8353bc9688d4bdbfSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0190000000-78db36f57f97d1bbfa73Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-9300000000-9cd7041d6f91d1409a33Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9100000000-1bc7095d8bbc3de55a80Spectrum
NMR
TypeDescriptionView
1D NMR1H NMR SpectrumSpectrum
1D NMR13C NMR SpectrumSpectrum
ChemSpider ID13515
ChEMBL IDCHEMBL3186719
KEGG Compound IDC14718
Pubchem Compound ID14138
Pubchem Substance IDNot Available
ChEBI ID17879
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB34462
CRC / DFC (Dictionary of Food Compounds) IDFBS67-S:HMO69-V
EAFUS ID1607
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
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
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference