Np mrd loader

Record Information
Version2.0
Created at2024-09-11 10:07:36 UTC
Updated at2024-09-11 10:07:36 UTC
NP-MRD IDNP0337275
Secondary Accession NumbersNone
Natural Product Identification
Common NameAcetaldehyde butyl phenethyl acetal
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
Chemical FormulaC14H22O2
Average Mass222.3280 Da
Monoisotopic Mass222.16198 Da
IUPAC Name[2-(1-butoxyethoxy)ethyl]benzene
Traditional Name[2-(1-butoxyethoxy)ethyl]benzene
CAS Registry NumberNot Available
SMILES
CCCCOC(C)OCCC1=CC=CC=C1
InChI Identifier
InChI=1/C14H22O2/c1-3-4-11-15-13(2)16-12-10-14-8-6-5-7-9-14/h5-9,13H,3-4,10-12H2,1-2H3
InChI KeyJBEADRDKGADTFN-UHFFFAOYNA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
ClassificationNot classified
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
logP3.75ChemAxon
pKa (Strongest Basic)-4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area18.46 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity66.95 m³·mol⁻¹ChemAxon
Polarizability27.01 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
External LinksNot Available
References
General ReferencesNot Available