Np mrd loader

Record Information
Version2.0
Created at2022-03-17 21:00:41 UTC
Updated at2022-03-17 21:00:41 UTC
NP-MRD IDNP0048691
Secondary Accession NumbersNone
Natural Product Identification
Common NameBenzyl 2-methylbutanoate
Description Benzyl 2-methylbutanoate is found in Artemisia salsoloides.
Structure
Thumb
Synonyms
ValueSource
Benzyl 2-methylbutanoic acidGenerator
Chemical FormulaC12H16O2
Average Mass192.2542 Da
Monoisotopic Mass192.11503 Da
IUPAC Namebenzyl 2-methylbutanoate
Traditional Namebenzyl 2-methylbutanoate
CAS Registry Number56423-40-6
SMILES
CCC(C)C(=O)OCC1=CC=CC=C1
InChI Identifier
InChI=1S/C12H16O2/c1-3-10(2)12(13)14-9-11-7-5-4-6-8-11/h4-8,10H,3,9H2,1-2H3
InChI KeyPTKDIBUNVYIPOD-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Artemisia salsoloidesLOTUS Database
Mentha spicataFooDB
Chemical Taxonomy
Description Belongs to the class of organic compounds known as benzyloxycarbonyls. These are organic compounds containing a carbonyl group substituted with a benzyloxyl group.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzyloxycarbonyls
Direct ParentBenzyloxycarbonyls
Alternative Parents
Substituents
  • Benzyloxycarbonyl
  • Fatty acid ester
  • Fatty acyl
  • 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
logP3.3ALOGPS
logP3.34ChemAxon
logS-3.5ALOGPS
pKa (Strongest Basic)-7.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity55.83 m³·mol⁻¹ChemAxon
Polarizability21.84 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB016099
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound91849
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available