2-(3,5-dimethylhex-3-en-2-yloxy)-2-methylpropyl cyclopropanecarboxylate (CHEM044587)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-06-03 12:24:01 UTC
Update Date2016-11-09 01:23:09 UTC
Accession NumberCHEM044587
Identification
Common Name2-(3,5-dimethylhex-3-en-2-yloxy)-2-methylpropyl cyclopropanecarboxylate
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
2-[(3,5-Dimethylhex-3-en-2-yl)oxy]-2-methylpropyl cyclopropanecarboxylic acidGenerator
Chemical FormulaC16H28O3
Average Molecular Mass268.397 g/mol
Monoisotopic Mass268.204 g/mol
CAS Registry Number676532-44-8
IUPAC Name2-[(3,5-dimethylhex-3-en-2-yl)oxy]-2-methylpropyl cyclopropanecarboxylate
Traditional Name2-[(3,5-dimethylhex-3-en-2-yl)oxy]-2-methylpropyl cyclopropanecarboxylate
SMILESCC(C)C=C(C)C(C)OC(C)(C)COC(=O)C1CC1
InChI IdentifierInChI=1S/C16H28O3/c1-11(2)9-12(3)13(4)19-16(5,6)10-18-15(17)14-7-8-14/h9,11,13-14H,7-8,10H2,1-6H3
InChI KeyZYIJXTQXQNXPSH-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as cyclopropanecarboxylic acids and derivatives. These are organic compounds containing a carboxyl group (or a derivative thereof) attached to a cyclopropane ring.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassCyclopropanecarboxylic acids and derivatives
Direct ParentCyclopropanecarboxylic acids and derivatives
Alternative Parents
Substituents
  • Cyclopropanecarboxylic acid or derivatives
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Ether
  • Dialkyl ether
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic compounds
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.051 g/LALOGPS
logP4.82ALOGPS
logP3.86ChemAxon
logS-3.7ALOGPS
pKa (Strongest Basic)-4.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area35.53 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity77.6 m³·mol⁻¹ChemAxon
Polarizability31.63 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-7890000000-5d7609f5d3a5036f9bd3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0aor-9510000000-40c3d702f5a9f63e6b8bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9200000000-c858fc0f1a192ed6a938Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-6190000000-3892eaf46a832c584313Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014u-9420000000-1352ca51907b5b22553eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9300000000-dee93f301e0ee1bffbd5Spectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDNot Available
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider IDNot Available
ChEBI IDNot Available
PubChem Compound ID66769843
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available