ContaminantDB: Hexafluoroacetone sesquihydrate

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-19 03:12:24 UTC

Update Date

2016-11-09 01:14:05 UTC

Accession Number

CHEM009859

Identification

Common Name

Hexafluoroacetone sesquihydrate

Class

Small Molecule

Description

A ketone that is acetone in which all the methyl hydrogens are replaced by fluoro groups.

Contaminant Sources

HPV EPA Chemicals
OSHA Hazardous Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Value	Source
(CF3)2CO	ChEBI
1,1,1,3,3,3-Hexafluoro-2-propanone	ChEBI
6FK	ChEBI
Hexafluoropropanone	ChEBI
Perfluoro-2-propanone	ChEBI
Perfluoroacetone	ChEBI
Hexafluoroacetone dihydrate	MeSH
Hexafluoroacetone hydrate	MeSH
Hexafluoroacetone monohydrate	MeSH
Hexafluoroacetone sesquihydrate	MeSH
Hexafluoroacetone trihydrate	MeSH
Hexafluoroacetone	MeSH

Chemical Formula

C₃F₆O

Average Molecular Mass

166.022 g/mol

Monoisotopic Mass

165.985 g/mol

CAS Registry Number

13098-39-0

IUPAC Name

hexafluoropropan-2-one

Traditional Name

hexafluoroacetone

SMILES

FC(F)(F)C(=O)C(F)(F)F

InChI Identifier

InChI=1S/C3F6O/c4-2(5,6)1(10)3(7,8)9

InChI Key

VBZWSGALLODQNC-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as alpha-haloketones. These are organic compounds contaning a halogen atom attached to the alpha carbon atom relative to C=O group.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Alpha-haloketones

Alternative Parents

Substituents

Alpha-haloketone
Organic oxide
Hydrocarbon derivative
Organofluoride
Organohalogen compound
Alkyl halide
Alkyl fluoride
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

organofluorine compound (CHEBI:39429 )
ketone (CHEBI:39429 )

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.039 g/L	ALOGPS
logP	1.77	ALOGPS
logP	2.37	ChemAxon
logS	-3.6	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	17.07 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	18.22 m³·mol⁻¹	ChemAxon
Polarizability	6.98 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-014i-9500000000-d23f0b6ea5a94dee898d	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-0900000000-9f03767d0e98444fbf67	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014i-0900000000-9f03767d0e98444fbf67	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-014i-0900000000-9f03767d0e98444fbf67	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0900000000-d93e607e2b0ba6e00bcd	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03di-0900000000-d93e607e2b0ba6e00bcd	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-03di-0900000000-d93e607e2b0ba6e00bcd	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-0900000000-a898a42dbe4d3a82eadb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014i-0900000000-a898a42dbe4d3a82eadb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-014j-2900000000-2289e05c4a76a73c20e3	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

HMDB0253131

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Chemspider ID

ChEBI ID

PubChem Compound ID

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

1. https://www.ncbi.nlm.nih.gov/pubmed/?term=22481381

2. https://www.ncbi.nlm.nih.gov/pubmed/?term=24186328

Hexafluoroacetone sesquihydrate (CHEM009859)

Structure for CHEM009859: Hexafluoroacetone sesquihydrate