2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,14-Heptacosafluorotetradecanoic acid (CHEM012116)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 03:49:59 UTC
Update Date2016-11-09 01:14:30 UTC
Accession NumberCHEM012116
Identification
Common Name2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,14-Heptacosafluorotetradecanoic acid
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • HPV EPA Chemicals
  • OECD HPV Chemicals
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
HeptacosafluorotetradecanoateGenerator
PerfluorotetradecanoateGenerator
Chemical FormulaC14HF27O2
Average Molecular Mass714.117 g/mol
Monoisotopic Mass713.955 g/mol
CAS Registry Number376-06-7
IUPAC Nameheptacosafluorotetradecanoic acid
Traditional Nameheptacosafluorotetradecanoic acid
SMILESOC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(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/C14HF27O2/c15-2(16,1(42)43)3(17,18)4(19,20)5(21,22)6(23,24)7(25,26)8(27,28)9(29,30)10(31,32)11(33,34)12(35,36)13(37,38)14(39,40)41/h(H,42,43)
InChI KeyRUDINRUXCKIXAJ-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acids and conjugates
Direct ParentLong-chain fatty acids
Alternative Parents
Substituents
  • Long-chain fatty acid
  • Perfluoroalkyl carboxylic acid or derivatives
  • Halogenated fatty acid
  • Alpha-halocarboxylic acid
  • Alpha-halocarboxylic acid or derivatives
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organofluoride
  • Organohalogen compound
  • Organic oxide
  • Organic oxygen compound
  • Carbonyl group
  • Alkyl fluoride
  • Alkyl halide
  • Organooxygen compound
  • Hydrocarbon derivative
  • 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 Solubility0.031 g/LALOGPS
logP5.95ALOGPS
logP9.32ChemAxon
logS-4.4ALOGPS
pKa (Strongest Acidic)-5.2ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count13ChemAxon
Refractivity69.67 m³·mol⁻¹ChemAxon
Polarizability31.49 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
LC-MS/MSLC-MS/MS Spectrum - 10V, Negativesplash10-02t9-0000009600-0cfca96ab1b86c166892Spectrum
LC-MS/MSLC-MS/MS Spectrum - 20V, Negativesplash10-014i-0000009000-92ff6119c4e2226b7cceSpectrum
LC-MS/MSLC-MS/MS Spectrum - 40V, Negativesplash10-014i-0930000000-121bae17f4ae89bfbe35Spectrum
LC-MS/MSLC-MS/MS Spectrum - 30V, Negativesplash10-014i-0693101000-a2fac70e37af5fdcb63dSpectrum
LC-MS/MSLC-MS/MS Spectrum - 30V, Negativesplash10-014i-0695100000-508600f7dadfc7fff0b3Spectrum
LC-MS/MSLC-MS/MS Spectrum - 40V, Negativesplash10-014i-0941000000-42eb847fcbfdc8723980Spectrum
LC-MS/MSLC-MS/MS Spectrum - 20V, Negativesplash10-014i-0156309000-75ffaf0efa936513a842Spectrum
LC-MS/MSLC-MS/MS Spectrum - 10V, Negativesplash10-014i-0000009100-287122588462bde27158Spectrum
LC-MS/MSLC-MS/MS Spectrum - 40V, Positivesplash10-014i-0941000000-05cc37f938af5146496eSpectrum
LC-MS/MSLC-MS/MS Spectrum - 50V, Negativesplash10-014i-0910000000-ac19c57bf1759fc09f97Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0000000900-ea885a8fe1a5ec669423Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-0000000900-1fbf35124ec6d4e0a725Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udl-9800005000-f3af60ed7520739856dbSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03xr-0000005900-e8e63caf835108f53c20Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-0000000900-6ee0e960577877ddeb89Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014i-0000079100-51ec2a433946c2c75429Spectrum
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 IDHMDB0256334
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 ID61139
ChEBI IDNot Available
PubChem Compound IDNot Available
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available