Polyoxyethylene (9) lauryl ether (CHEM017524)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-22 04:25:57 UTC
Update Date2016-11-09 01:15:36 UTC
Accession NumberCHEM017524
Identification
Common NamePolyoxyethylene (9) lauryl ether
ClassSmall Molecule
DescriptionA hydroxypolyether that is nonaethylene glycol in which one of the terminal hydroxy functions is substituted by a lauryl (dodecyl) group.
Contaminant Sources
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
DODECYL nona ethylene glycol etherChEBI
Nonaethylene glycol monododecyl etherChEBI
Nonaethylene glycol monolauryl etherChEBI
Dodecyl nonaoxyethylene etherMeSH
Dodecylnonaoxyethylene glycol monoetherMeSH
Chemical FormulaC30H62O10
Average Molecular Mass582.807 g/mol
Monoisotopic Mass582.434 g/mol
CAS Registry Number3055-99-0
IUPAC Name3,6,9,12,15,18,21,24,27-nonaoxanonatriacontan-1-ol
Traditional Namepolidocanol
SMILESCCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO
InChI IdentifierInChI=1S/C30H62O10/c1-2-3-4-5-6-7-8-9-10-11-13-32-15-17-34-19-21-36-23-25-38-27-29-40-30-28-39-26-24-37-22-20-35-18-16-33-14-12-31/h31H,2-30H2,1H3
InChI KeyONJQDTZCDSESIW-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 Descriptors
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
logP3.15ALOGPS
logP3.94ChemAxon
logS-6.2ALOGPS
pKa (Strongest Acidic)15.12ChemAxon
pKa (Strongest Basic)-2.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area103.3 ŲChemAxon
Rotatable Bond Count37ChemAxon
Refractivity158.33 m³·mol⁻¹ChemAxon
Polarizability74.49 ųChemAxon
Number of Rings0ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (TMS_1_1) - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (TBDMS_1_1) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-1324290000-ad9e37db19fac6faf935Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-2945320000-49afab821be515210879Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014i-4923000000-f187b788dc14916e3fc4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-2444290000-753fff7eb9b5b12fd52bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001l-5976370000-6481b127090d2f303f23Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-06rf-6942100000-d15bad352181a2feaa0eSpectrum
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 IDDB06811
HMDB IDHMDB0256665
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkPolidocanol
Chemspider ID570993
ChEBI ID46859
PubChem Compound IDNot Available
Kegg Compound IDC13493
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=15288214
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=19161266
3. https://www.ncbi.nlm.nih.gov/pubmed/?term=19912070
4. https://www.ncbi.nlm.nih.gov/pubmed/?term=20348378
5. https://www.ncbi.nlm.nih.gov/pubmed/?term=20737152
6. https://www.ncbi.nlm.nih.gov/pubmed/?term=21111641
7. https://www.ncbi.nlm.nih.gov/pubmed/?term=21290126
8. https://www.ncbi.nlm.nih.gov/pubmed/?term=21393261
9. https://www.ncbi.nlm.nih.gov/pubmed/?term=21557180
10. https://www.ncbi.nlm.nih.gov/pubmed/?term=21740464
11. https://www.ncbi.nlm.nih.gov/pubmed/?term=21818522
12. https://www.ncbi.nlm.nih.gov/pubmed/?term=21849198
13. https://www.ncbi.nlm.nih.gov/pubmed/?term=22050766
14. https://www.ncbi.nlm.nih.gov/pubmed/?term=22230599
15. https://www.ncbi.nlm.nih.gov/pubmed/?term=22238058
16. https://www.ncbi.nlm.nih.gov/pubmed/?term=22241291
17. https://www.ncbi.nlm.nih.gov/pubmed/?term=22309639