3,6,9,12,15-Pentaoxaheptacosan-1-ol (CHEM011691)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 03:43:12 UTC
Update Date2016-11-09 01:14:26 UTC
Accession NumberCHEM011691
Identification
Common Name3,6,9,12,15-Pentaoxaheptacosan-1-ol
ClassSmall Molecule
DescriptionA hydroxypolyether that is pentaethylene glycol in which one of the terminal hydrogens is replaced by a dodecyl group.
Contaminant Sources
  • HPV EPA Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
C12E5ChEBI
PEG-5 lauryl etherChEBI
Pentaethylene glycol lauryl etherChEBI
Pentaethylene glycol monododecyl etherChEBI
Pentaoxyethylene monododecyl etherChEBI
Polyethylene glycol (5) lauryl etherChEBI
Polyoxyethylene (5) lauryl etherChEBI
Pentaethylene glycol mono-N-dodecyl etherMeSH
Dodecylpentaethylene glycol monoetherMeSH
Chemical FormulaC22H46O6
Average Molecular Mass406.604 g/mol
Monoisotopic Mass406.329 g/mol
CAS Registry Number3055-95-6
IUPAC Name3,6,9,12,15-pentaoxaheptacosan-1-ol
Traditional Name3,6,9,12,15-pentaoxaheptacosan-1-ol
SMILESCCCCCCCCCCCCOCCOCCOCCOCCOCCO
InChI IdentifierInChI=1S/C22H46O6/c1-2-3-4-5-6-7-8-9-10-11-13-24-15-17-26-19-21-28-22-20-27-18-16-25-14-12-23/h23H,2-22H2,1H3
InChI KeyLAPRIVJANDLWOK-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as polyethylene glycols. These are oligomers or polymers of ethylene oxide, with the general formula (C2H4O)n (with n>=3).
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassEthers
Direct ParentPolyethylene glycols
Alternative Parents
Substituents
  • Polyethylene glycol
  • Hydrocarbon derivative
  • Primary alcohol
  • Alcohol
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic 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 Solubility0.0004 g/LALOGPS
logP4.29ALOGPS
logP4.13ChemAxon
logS-6ALOGPS
pKa (Strongest Acidic)15.12ChemAxon
pKa (Strongest Basic)-2.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area66.38 ŲChemAxon
Rotatable Bond Count25ChemAxon
Refractivity114.16 m³·mol⁻¹ChemAxon
Polarizability52.84 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-1522900000-47d6fc2180c07d32de30Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-5922100000-034b49e8958b75c28873Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014i-8911000000-db229dfe495c2d707e63Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-3653900000-9e068dbcfe9c618ca0a4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-05n3-6983300000-56665d85311ca9a72643Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0btl-7920000000-bd9a39b61082225028f2Spectrum
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 LinkPentaethylene_glycol_monododecyl_ether
Chemspider IDNot Available
ChEBI ID91323
PubChem Compound ID18281
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=12755586
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=23574254
3. https://www.ncbi.nlm.nih.gov/pubmed/?term=24156286
4. https://www.ncbi.nlm.nih.gov/pubmed/?term=24372090
5. https://www.ncbi.nlm.nih.gov/pubmed/?term=24568715
6. https://www.ncbi.nlm.nih.gov/pubmed/?term=25682837
7. https://www.ncbi.nlm.nih.gov/pubmed/?term=26335845
8. https://www.ncbi.nlm.nih.gov/pubmed/?term=26381055
9. https://www.ncbi.nlm.nih.gov/pubmed/?term=26717264