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Record Information
Version2.0
Created at2024-09-11 14:32:09 UTC
Updated at2024-09-11 14:32:10 UTC
NP-MRD IDNP0338238
Secondary Accession NumbersNone
Natural Product Identification
Common Name1-Methyl-1-phenylethyl isobutyrate
Description1-Methyl-1-phenylethyl isobutyrate, also known as 2-phenylpropan-2-yl 2-methylpropanoate or a,a-dimethylbenzyl isobutyrate, belongs to the class of organic compounds known as benzyloxycarbonyls. These are organic compounds containing a carbonyl group substituted with a benzyloxyl group. 1-Methyl-1-phenylethyl isobutyrate is an extremely weak basic (essentially neutral) compound (based on its pKa). 1-Methyl-1-phenylethyl isobutyrate is a sweet, apricot, and dry tasting compound. Outside of the human body,.
Structure
Thumb
Synonyms
ValueSource
1-Methyl-1-phenylethyl isobutyric acidGenerator
1-Methyl-1-phenylethyl 2-methylpropanoateHMDB
2-Phenylpropan-2-yl 2-methylpropanoateHMDB
2-Phenylpropan-2-yl isobutyrateHMDB
a,a-Dimethylbenzyl isobutyrateHMDB
alpha,alpha-Dimethylbenzyl 2-methylpropanoateHMDB
alpha,alpha-Dimethylbenzyl isobutyrateHMDB
FEMA 2388HMDB
Isobutyric acid, alpha,alpha-dimethylbenzyl esterHMDB
Phenyl dimethyl carbinyl isobutyrateHMDB
Propanoic acid, 2-methyl-, 1-methyl-1-phenylethyl esterHMDB
2-Phenylpropan-2-yl 2-methylpropanoic acidGenerator
Chemical FormulaC13H18O2
Average Mass206.2808 Da
Monoisotopic Mass206.13068 Da
IUPAC Name2-phenylpropan-2-yl 2-methylpropanoate
Traditional Name2-phenylpropan-2-yl 2-methylpropanoate
CAS Registry NumberNot Available
SMILES
CC(C)C(=O)OC(C)(C)C1=CC=CC=C1
InChI Identifier
InChI=1S/C13H18O2/c1-10(2)12(14)15-13(3,4)11-8-6-5-7-9-11/h5-10H,1-4H3
InChI KeyLQOHUFIIIKBPQC-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 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
  • Phenylpropane
  • 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
logP4.06ALOGPS
logP3.59ChemAxon
logS-3.8ALOGPS
pKa (Strongest Basic)-7.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity60.28 m³·mol⁻¹ChemAxon
Polarizability23.36 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0037623
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB016737
KNApSAcK IDNot Available
Chemspider ID10005237
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound11830590
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available