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Showing Compound Allyl benzoate (FDB020375)

Record Information
Version1.0
Creation date2010-04-08 22:14:59 UTC
Update date2018-05-29 01:46:19 UTC
Primary IDFDB020375
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameAllyl benzoate
DescriptionAllyl benzoate belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid. Allyl benzoate is a sweet, berry, and cherry tasting compound. Based on a literature review very few articles have been published on Allyl benzoate.
CAS Number583-04-0
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
Allyl benzoic acidGenerator
2-Propenyl benzoateHMDB
3-Dimethylallyl-4-hydroxybenzoateHMDB
Benzoic acid, 2-propenyl esterHMDB
Benzoic acid, allyl esterHMDB
Benzoic acid, allyl ester (8ci)HMDB
Benzoylacrylic acidHMDB
Prop-2-en-1-yl benzoic acidGenerator
Allyl benzoatedb_source
Benzoic acid, allyl ester (8CI)biospider
Predicted Properties
PropertyValueSource
Water Solubility0.46 g/LALOGPS
logP2.5ALOGPS
logP2.71ChemAxon
logS-2.6ALOGPS
pKa (Strongest Basic)-6.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity47.25 m³·mol⁻¹ChemAxon
Polarizability17.37 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC10H10O2
IUPAC nameprop-2-en-1-yl benzoate
InChI IdentifierInChI=1S/C10H10O2/c1-2-8-12-10(11)9-6-4-3-5-7-9/h2-7H,1,8H2
InChI KeyLYJHVEDILOKZCG-UHFFFAOYSA-N
Isomeric SMILESC=CCOC(=O)C1=CC=CC=C1
Average Molecular Weight162.1852
Monoisotopic Molecular Weight162.068079564
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
Ontology
Disposition

Source:

Biological location:

Role

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 74.06%; H 6.21%; O 19.73%DFC
Melting PointNot Available
Boiling PointBp24 120-122°DFC
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
Densityd 1.06DFC
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
GC-MSAllyl benzoate, non-derivatized, GC-MS Spectrumsplash10-0a4i-6900000000-ff25aa923c8a2f7b4cc1Spectrum
GC-MSAllyl benzoate, non-derivatized, GC-MS Spectrumsplash10-0a4i-6900000000-ff25aa923c8a2f7b4cc1Spectrum
Predicted GC-MSAllyl benzoate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0a4l-5900000000-78bc52646a968124e32fSpectrum
Predicted GC-MSAllyl benzoate, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03dl-3900000000-d6a618b80c073b728f8b2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-9300000000-5f8469a47af307b9f1392017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9200000000-d399851e98ce6ad25ceb2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-2900000000-f200d70ab4abccbe5fd12017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00fr-5900000000-38ab39d9533dfb81d6ed2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-9200000000-5eac4d782d336a2e08bf2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-2900000000-af1feee5a40f6c587b3d2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-9300000000-2b146144403b298ba6562021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-9000000000-ef0b8d9bda19c5a5c0032021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0ab9-2900000000-3fb2fca4f493202f548b2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-4900000000-74c5dbfa8892bac6bee62021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-056r-9500000000-85b23c4b65ae67253af52021-09-22View Spectrum
NMRNot Available
ChemSpider ID21391694
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID11406
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB40592
CRC / DFC (Dictionary of Food Compounds) IDDFW01-U:MRM17-G
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1009751
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.
floral
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
cherry
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
berry
  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