Np mrd loader

Record Information
Version2.0
Created at2020-11-23 19:42:45 UTC
Updated at2021-08-19 23:59:29 UTC
NP-MRD IDNP0002883
Secondary Accession NumbersNone
Natural Product Identification
Common Namebis(2-butoxyethyl)phthalate
Provided ByBMRBBMRB logo
DescriptionBis(2-butoxyethyl)phthalate is also known as b-butoxyethyl phthalic acid. Based on a literature review very few articles have been published on bis(2-butoxyethyl)phthalate.
Structure
Thumb
Synonyms
ValueSource
beta-Butoxyethyl phthalateChEBI
b-Butoxyethyl phthalateGenerator
b-Butoxyethyl phthalic acidGenerator
beta-Butoxyethyl phthalic acidGenerator
Β-butoxyethyl phthalateGenerator
Β-butoxyethyl phthalic acidGenerator
Bis(2-butoxyethyl)phthalic acidGenerator
Bis(2-butoxyethyl) benzene-1,2-dicarboxylic acidGenerator
BIS(2-butoxyethyl) phthalic acidGenerator
Chemical FormulaC20H30O6
Average Mass366.4540 Da
Monoisotopic Mass366.20424 Da
IUPAC Name1,2-bis(2-butoxyethyl) benzene-1,2-dicarboxylate
Traditional Namepalatinol
CAS Registry NumberNot Available
SMILES
CCCCOCCOC(=O)C1=CC=CC=C1C(=O)OCCOCCCC
InChI Identifier
InChI=1S/C20H30O6/c1-3-5-11-23-13-15-25-19(21)17-9-7-8-10-18(17)20(22)26-16-14-24-12-6-4-2/h7-10H,3-6,11-16H2,1-2H3
InChI KeyCMCJNODIWQEOAI-UHFFFAOYSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR1H NMR Spectrum (1D, 500 MHz, acetone, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 500 MHz, acetone, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 500 MHz, acetone, experimental)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzoic acids and derivatives
Direct ParentBenzoic acid esters
Alternative Parents
Substituents
  • Benzoate ester
  • Benzoyl
  • Dicarboxylic acid or derivatives
  • Carboxylic acid ester
  • Ether
  • Dialkyl ether
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point270.00 °C. @ 22.00 mm HgThe Good Scents Company Information System
Water Solubility1.68 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP4.520 (est)The Good Scents Company Information System
Predicted Properties
PropertyValueSource
logP4.19ALOGPS
logP4.53ChemAxon
logS-5ALOGPS
pKa (Strongest Basic)-3.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area71.06 ŲChemAxon
Rotatable Bond Count16ChemAxon
Refractivity99.94 m³·mol⁻¹ChemAxon
Polarizability42.97 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID8042
KEGG Compound IDC15438
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID79937
Good Scents IDrw1413161
References
General References