Pentanoic acid, 2,2,3,3,4,4,5,5,5-nonafluoro- (CHEM011434)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 03:38:42 UTC
Update Date2016-10-28 10:04:00 UTC
Accession NumberCHEM011434
Identification
Common NamePentanoic acid, 2,2,3,3,4,4,5,5,5-nonafluoro-
ClassSmall Molecule
DescriptionA monocarboxylic acid that is perfluorinated pentanoic acid.
Contaminant Sources
  • HPV EPA Chemicals
  • STOFF IDENT Compounds
  • Suspected Compounds - Waste Water
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
2,2,3,3,4,4,5,5,5-Nonafluoropentanoic acidChEBI
Nonafluoro-1-pentanoic acidChEBI
Perfluorovaleric acidChEBI
2,2,3,3,4,4,5,5,5-NonafluoropentanoateGenerator
Nonafluoro-1-pentanoateGenerator
PerfluorovalerateGenerator
PerfluoropentanoateGenerator
Chemical FormulaC5HF9O2
Average Molecular Mass264.047 g/mol
Monoisotopic Mass263.983 g/mol
CAS Registry Number2706-90-3
IUPAC Namenonafluoropentanoic acid
Traditional Namenonafluoropentanoic acid
SMILESOC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChI IdentifierInChI=1S/C5HF9O2/c6-2(7,1(15)16)3(8,9)4(10,11)5(12,13)14/h(H,15,16)
InChI KeyCXZGQIAOTKWCDB-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as perfluoroalkyl carboxylic acid and derivatives. These are organic compounds containing an alkyl chain attached to the C-alpha of a carboxylic acid group (or a derivative thereof), where all hydrogens of the alkyl chain are replaced by fluorine atoms.
KingdomOrganic compounds
Super ClassOrganohalogen compounds
ClassAlkyl halides
Sub ClassAlkyl fluorides
Direct ParentPerfluoroalkyl carboxylic acid and derivatives
Alternative Parents
Substituents
  • Perfluoroalkyl carboxylic acid or derivatives
  • Halogenated fatty acid
  • Fatty acyl
  • Fatty acid
  • Alpha-halocarboxylic acid
  • Alpha-halocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Carbonyl group
  • Organic oxide
  • Organofluoride
  • Organooxygen compound
  • 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 Solubility0.029 g/LALOGPS
logP2.93ALOGPS
logP3.01ChemAxon
logS-4ALOGPS
pKa (Strongest Acidic)0.34ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity27.66 m³·mol⁻¹ChemAxon
Polarizability12.03 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-00kf-4950000000-4a2ffcef238795892b15Spectrum
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
LC-MS/MSLC-MS/MS Spectrum - 30V, Negativesplash10-014i-0090000000-d2c7eecc9779a84dafedSpectrum
LC-MS/MSLC-MS/MS Spectrum - 10V, Negativesplash10-014i-0090000000-5df85a4fddefc92f99fdSpectrum
LC-MS/MSLC-MS/MS Spectrum - 20V, Negativesplash10-014i-0090000000-fd4114ee5063f5c37a9bSpectrum
LC-MS/MSLC-MS/MS Spectrum - 15V, Negativesplash10-014i-0090000000-bdaf054ca424e0ee8d3dSpectrum
LC-MS/MSLC-MS/MS Spectrum - 35V, Negativesplash10-014i-0090000000-3ef7f80e8b5f7bcb1552Spectrum
LC-MS/MSLC-MS/MS Spectrum - 90V, Negativesplash10-014i-0090000000-37388e20bda94bb654f1Spectrum
LC-MS/MSLC-MS/MS Spectrum - 15V, Negativesplash10-014i-0090000000-3792a299c628b980fb99Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0090000000-f96e878821f63ae228f5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-0090000000-7ce16ab0ac46d10e9521Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0fdo-9780000000-11df4f65efa053c5c7e1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03xr-0090000000-0769380c4224abe30782Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-0090000000-763b4152b694380d7a79Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014i-0590000000-ce17a3d21d3a9f139875Spectrum
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 IDHMDB0256331
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 ID68426
ChEBI ID83491
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=24206563
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=24867700
3. https://www.ncbi.nlm.nih.gov/pubmed/?term=24952613