3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-Heptadecafluorodecan-1-ol (CHEM013682)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 04:16:42 UTC
Update Date2016-11-09 01:14:50 UTC
Accession NumberCHEM013682
Identification
Common Name3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-Heptadecafluorodecan-1-ol
ClassSmall Molecule
DescriptionA fluorotelomer alcohol that is ethanol substituted at position 2 by a perfluorooctyl group.
Contaminant Sources
  • HPV EPA Chemicals
  • STOFF IDENT Compounds
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1,1,2,2-Tetrahydroperfluoro-1-decanolChEBI
1H,1H,2H,2H-PerfluorodecanolChEBI
2-(Perfluorooctyl)ethanolChEBI
2-PerfluorooctylethanolChEBI
8:2 Fluorotelomer alcoholChEBI
8:2 FTOHChEBI
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-HeptadecafluorodecanolMeSH
1H,1H,2H,2H-Perfluoro-1-decanolMeSH
Chemical FormulaC10H5F17O
Average Molecular Mass464.122 g/mol
Monoisotopic Mass464.007 g/mol
CAS Registry Number678-39-7
IUPAC Name3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecan-1-ol
Traditional Name8:2 fluorotelomer alcohol
SMILESOCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChI IdentifierInChI=1S/C10H5F17O/c11-3(12,1-2-28)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)9(23,24)10(25,26)27/h28H,1-2H2
InChI KeyJJUBFBTUBACDHW-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as fluorotelomer alcohols. These are fluorocarbon-based oligomers linked to an alcohol chain.
KingdomOrganic compounds
Super ClassOrganohalogen compounds
ClassAlkyl halides
Sub ClassAlkyl fluorides
Direct ParentFluorotelomer alcohols
Alternative Parents
Substituents
  • Fluorotelomer alcohol
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Primary alcohol
  • Organooxygen compound
  • Organofluoride
  • 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 Solubility0.066 g/LALOGPS
logP3.68ALOGPS
logP5.61ChemAxon
logS-3.8ALOGPS
pKa (Strongest Acidic)15.76ChemAxon
pKa (Strongest Basic)-2.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity50.84 m³·mol⁻¹ChemAxon
Polarizability22.45 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-014i-6697800000-60b4b966fec246031a20Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
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, Positivesplash10-00kb-0100900000-bf60dce9674bdd029273Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-0000900000-8aa145349196de0a9cb8Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udi-2910000000-c2f48e087dccf9fa3728Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0794200000-82efb989fd7a7973b2fcSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03dl-1000900000-d3f3da00938b48b3c09dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014l-5778900000-16280af641d136d3122eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0000900000-e4b3dbf71d1abab11b92Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-0000900000-e4b3dbf71d1abab11b92Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014j-0011900000-41d1c0b739f82b825b67Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0000900000-918c58bf02fd05bd62b7Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-1000900000-35389fe74d712f022134Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-03di-0000900000-f8618a8fc108ebebf4baSpectrum
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 IDHMDB0247193
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 ID62822
ChEBI ID63919
PubChem Compound IDNot Available
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=18186332
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=19879662
3. https://www.ncbi.nlm.nih.gov/pubmed/?term=20518507
4. https://www.ncbi.nlm.nih.gov/pubmed/?term=20721549
5. https://www.ncbi.nlm.nih.gov/pubmed/?term=20836063
6. https://www.ncbi.nlm.nih.gov/pubmed/?term=20836064
7. https://www.ncbi.nlm.nih.gov/pubmed/?term=21984479
8. https://www.ncbi.nlm.nih.gov/pubmed/?term=22120539
9. https://www.ncbi.nlm.nih.gov/pubmed/?term=22208757