Np mrd loader

Record Information
Version2.0
Created at2024-09-11 14:56:10 UTC
Updated at2024-09-11 14:56:10 UTC
NP-MRD IDNP0338329
Secondary Accession NumbersNone
Natural Product Identification
Common NameCinnamyl propionate
DescriptionCinnamyl propionate, also known as fema 2301, belongs to the class of organic compounds known as styrenes. These are organic compounds containing an ethenylbenzene moiety. Cinnamyl propionate is an extremely weak basic (essentially neutral) compound (based on its pKa). Cinnamyl propionate is a sweet, balsam, and fruity tasting compound. Outside of the human body,.
Structure
Thumb
Synonyms
ValueSource
Cinnamyl propionic acidGenerator
(2E)-3-Phenyl-2-propenyl propionateHMDB
2-Propen-1-ol, 3-phenyl-, 1-propanoateHMDB
2-Propen-1-ol, 3-phenyl-, propanoateHMDB
3-Phenyl-2-propen-1-ol propanoateHMDB
3-Phenyl-2-propen-1-yl propionateHMDB
3-Phenyl-2-propenyl propanoateHMDB
3-Phenyl-2-propenyl propionateHMDB
3-Phenylallyl propionateHMDB
Cinnamyl alcohol, propionateHMDB
Cinnamyl N-propionateHMDB
FEMA 2301HMDB
gamma-Phenylallyl propionateHMDB
Propionic acid, cinnamyl esterHMDB
trans-Cinnamyl propionateHMDB
(2Z)-3-Phenylprop-2-en-1-yl propanoic acidGenerator
Chemical FormulaC12H14O2
Average Mass190.2384 Da
Monoisotopic Mass190.09938 Da
IUPAC Name(2Z)-3-phenylprop-2-en-1-yl propanoate
Traditional Name(2Z)-3-phenylprop-2-en-1-yl propanoate
CAS Registry NumberNot Available
SMILES
CCC(=O)OC\C=C/C1=CC=CC=C1
InChI Identifier
InChI=1S/C12H14O2/c1-2-12(13)14-10-6-9-11-7-4-3-5-8-11/h3-9H,2,10H2,1H3/b9-6-
InChI KeyKGDJMNKPBUNHGY-TWGQIWQCSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
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
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP3.36ALOGPS
logP2.96ChemAxon
logS-3.4ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity56.97 m³·mol⁻¹ChemAxon
Polarizability21.61 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0041315
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB021234
KNApSAcK IDNot Available
Chemspider ID30777555
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound57500615
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available