Record Information
Version1.0
Creation date2010-04-08 22:12:15 UTC
Update date2018-05-29 01:24:51 UTC
Primary IDFDB016137
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name2-(Phenylethenyl)-1,3-dioxolane
DescriptionProtected form of cinnamaldehyde which liberates cinnamaldehyde flavour on oral contact. It is used in products such as chewing gum
CAS Number5660-60-6
Structure
Thumb
Synonyms
SynonymSource
2-(2-Phenylethenyl)-1,3-dioxolaneHMDB
2-Styryl-1,3-dioxolaneHMDB
2-Styryl-1,3-dioxolane, 8ciHMDB
Cinnamaldehyde ethylene acetalHMDB
Cinnamaldehyde ethylene glycol acetalHMDB
Cinnamaldehyde, cyclic ethylene acetalHMDB
CinnclovalHMDB
FEMA 2287HMDB
1,3-Dioxolane, 2-(2-phenylethenyl)-biospider
1,3-Dioxolane, 2-styryl-biospider
2-Styryl-1,3-dioxolane, 8CIdb_source
Predicted Properties
PropertyValueSource
Water Solubility0.42 g/LALOGPS
logP1.78ALOGPS
logP2.57ChemAxon
logS-2.6ALOGPS
pKa (Strongest Basic)-4.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area18.46 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity51.76 m³·mol⁻¹ChemAxon
Polarizability19.58 ųChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC11H12O2
IUPAC name2-[(E)-2-phenylethenyl]-1,3-dioxolane
InChI IdentifierInChI=1S/C11H12O2/c1-2-4-10(5-3-1)6-7-11-12-8-9-13-11/h1-7,11H,8-9H2/b7-6+
InChI KeyJQLASNFFJHGQTK-VOTSOKGWSA-N
Isomeric SMILESC1COC(O1)\C=C\C1=CC=CC=C1
Average Molecular Weight176.2118
Monoisotopic Molecular Weight176.083729628
Classification
Description belongs to the class of organic compounds known as styrenes. These are organic compounds containing an ethenylbenzene moiety.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassStyrenes
Direct ParentStyrenes
Alternative Parents
Substituents
  • Styrene
  • Meta-dioxolane
  • Oxacycle
  • Organoheterocyclic compound
  • Acetal
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 74.98%; H 6.86%; O 18.16%DFC
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
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-00c3-9800000000-6c95597fd1a292e56187View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-2900000000-fecd20c6447e58ffe2e2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-5900000000-5c2977c5a958c23b57efView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0uxu-9800000000-e6f9c48a19124778e08fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0900000000-ff300b323328b8dddcfaView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-6900000000-60c3ab2b1eb494ba74bdView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0f76-7900000000-ae607a0ee1bba395a273View in MoNA
ChemSpider ID4872367
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID6284401
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB37142
CRC / DFC (Dictionary of Food Compounds) IDKOO14-W:KOO14-W
EAFUS ID642
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Flavornet IDNot Available
GoodScent IDrw1015421
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
soft
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
warm
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
spicy
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
cinnamon
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
allspice
  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