Np mrd loader

Record Information
Version2.0
Created at2024-09-11 08:21:39 UTC
Updated at2024-09-11 08:21:39 UTC
NP-MRD IDNP0336902
Secondary Accession NumbersNone
Natural Product Identification
Common NamePropyl heptanoate
DescriptionPropyl heptanoate, also known as N-propyl heptylate or fema 2948, belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Propyl heptanoate is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. Propyl heptanoate is a sweet, apple, and fruity tasting compound. Outside of the human body,.
Structure
Thumb
Synonyms
ValueSource
Propyl heptanoic acidGenerator
FEMA 2948HMDB
Heptanoic acid, propyl esterHMDB
N-Propyl heptanoateHMDB
N-Propyl heptylateHMDB
N-Propyl N-heptanoateHMDB
Propyl heptoateHMDB
Propyl heptylateHMDB
Chemical FormulaC10H20O2
Average Mass172.2646 Da
Monoisotopic Mass172.14633 Da
IUPAC Namepropyl heptanoate
Traditional Nameheptanoic acid propyl ester
CAS Registry NumberNot Available
SMILES
CCCCCCC(=O)OCCC
InChI Identifier
InChI=1S/C10H20O2/c1-3-5-6-7-8-10(11)12-9-4-2/h3-9H2,1-2H3
InChI KeyUWZVPQKWYFZLLW-UHFFFAOYSA-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 fatty acid esters. These are carboxylic ester derivatives of a fatty acid.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acid esters
Direct ParentFatty acid esters
Alternative Parents
Substituents
  • Fatty acid ester
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic 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
logP3.8ALOGPS
logP3.28ChemAxon
logS-3.2ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity49.72 m³·mol⁻¹ChemAxon
Polarizability21.66 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0034457
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB012866
KNApSAcK IDNot Available
Chemspider ID199694
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound229377
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References