Record Information
Version1.0
Creation date2010-04-08 22:08:58 UTC
Update date2018-05-28 23:27:01 UTC
Primary IDFDB010134
Secondary Accession NumbersNot Available
Chemical Information
FooDB NamePrenyl benzoate
DescriptionIt is used as a food additive .
CAS Number5205-11-8
Structure
Thumb
Synonyms
SynonymSource
Prenyl benzoic acidGenerator
2-Buten-1-ol, 3-methyl-, 1-benzoateHMDB
2-Buten-1-ol, 3-methyl-, benzoateHMDB
3-Methyl-2-butenyl benzoateHMDB
3-Methylbut-2-enyl benzoateHMDB
3-Nonaprenyl-4-hydroxybenzoateHMDB
Benzoic acid, 3-methyl-2-butenyl esterHMDB
Nonaprenyl-4-hydroxybenzoateHMDB
3-Methylbut-2-en-1-yl benzoic acidGenerator
Predicted Properties
PropertyValueSource
Water Solubility0.22 g/LALOGPS
logP3.26ALOGPS
logP3.34ChemAxon
logS-2.9ALOGPS
pKa (Strongest Basic)-6.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity57.2 m³·mol⁻¹ChemAxon
Polarizability21.64 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC12H14O2
IUPAC name3-methylbut-2-en-1-yl benzoate
InChI IdentifierInChI=1S/C12H14O2/c1-10(2)8-9-14-12(13)11-6-4-3-5-7-11/h3-8H,9H2,1-2H3
InChI KeyINVWRXWYYVMFQC-UHFFFAOYSA-N
Isomeric SMILESCC(C)=CCOC(=O)C1=CC=CC=C1
Average Molecular Weight190.2384
Monoisotopic Molecular Weight190.099379692
Classification
Description belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzoic acids and derivatives
Direct ParentBenzoic acid esters
Alternative Parents
Substituents
  • Benzoate ester
  • Benzoyl
  • 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
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionNot Available
Melting PointNot Available
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
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)splash10-066r-9200000000-ff260d9f3b3a70eb5fadView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-066r-9200000000-ff260d9f3b3a70eb5fadView in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4i-8900000000-a77748d4560e922aa386View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00kf-3900000000-dbb1f54e62eaf09db734View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-9400000000-e54a9dba0aff874b342fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0pb9-9500000000-1bb12544f004d1575dd8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-2900000000-646a50b7fec8b1c80873View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00fr-4900000000-1a3b196addae213345dcView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-9400000000-592a725bd920f2a1dfecView in MoNA
ChemSpider ID19991
ChEMBL IDCHEMBL2260710
KEGG Compound IDC03885
Pubchem Compound ID21265
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB32488
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS ID3156
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Flavornet IDNot Available
GoodScent IDrw1046611
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
Enzymes
NameGene NameUniProt ID
4-hydroxybenzoate polyprenyltransferase, mitochondrialCOQ2Q96H96
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
Flavours
FlavorCitations
balsam
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
fruity
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
chocolate
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
ylang
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
tea
  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