1,1,1-Trifluoro-2-(trifluoromethyl)-4-penten-2-ol

C₆H₆F₆OCAS 646-97-9208.10 g/mol

Open in Covalent MOL file

Alcohol Alkene Alkyl halide

Properties

Molecular formula: C₆H₆F₆O
Molar mass: 208.10 g/mol
Exact mass: 208.0323 Da
Density: 1.3345 g/mL (at 20 °C)
Boiling point: 42.8–43 °C (at 68 Torr)
logP: 2.42Crippen estimate
Polar surface area: 20.2 Å²
H-bond donors / acceptors: 1 / 1
Rotatable bonds: 2

Hazards

Danger

H225 Highly Flammable liquid and vapor96.6% of notifiers
H314 Causes severe skin burns and eye damage53.4% of notifiers
H318 Causes serious eye damage43.2% of notifiers

Aggregated from 88 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P210, P233, P240, P241, P242, P243, P260, P264, P264+P265, P280, P301+P330+P331, P302+P361+P354, P303+P361+P353, P304+P340, P305+P354+P338, P316, P317, P321, P363, P370+P378, P403+P235, P405, P501

Identifiers

CAS number

646-97-9

SMILES

C=CCC(O)(C(F)(F)F)C(F)(F)F

InChIKey

VHSCQANAKTXZTG-UHFFFAOYSA-N

InChI

InChI=1S/C6H6F6O/c1-2-3-4(13,5(7,8)9)6(10,11)12/h2,13H,1,3H2

Weigh it out

Type any one amount. The others follow from the molar mass and density.

Names and synonyms

4 names

4-Penten-2-ol, 1,1,1-trifluoro-2-(trifluoromethyl)-
4,4-Bis(perfluoromethyl)-4-hydroxy-1-butene
1,1-Bis(trifluoromethyl)-3-buten-1-ol
NSC 309805

Work with 1,1,1-Trifluoro-2-(trifluoromethyl)-4-penten-2-ol

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

1-(2-Propen-1-yl)cyclohexanol1123-34-838 % similar 3-Hydroxy-2H,2H-perfluoro-3-methylbutanoic acid1547-36-035 % similar 4,4-Dimethyl-1-pentene762-62-935 % similar 4,6-Dimethylhept-1-en-4-ol32189-75-632 % similar 4,4-Dimethyl-1-hexene1647-08-130 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

3-(1,1,2,3,3,3-Hexafluoropropoxy)propene59158-81-5

Elsewhere

PubChem CAS Common Chemistry NIST WebBook