CAS
91599-75-6 Purity
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91599-75-6 Purity
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Butanoic acid,4,4,4-trifluoro-3-hydroxy-2-methyl-,ethyl ester
CAS
91600-33-8
Catalog Number
ACM91600338
Category
Other Products
Molecular Weight
200.1556
Molecular Formula
C7H11F3O3
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Specification
Synonyms
Ethyl 2-methyl-3-hydroxy-4,4,4-trifluorobutyrate, Ethyl 4,4,4-trifluoro-3-hydroxy-2-methylbutanoate, 91600-33-8, ST50825444, ethyl-4,4,4-trifluor-3-hydroxy-2-methylbutanoat, ethyl 2-methyl-4,4,4-trifluoro-3-hydroxybutanoate, AC1LBDMA, AC1Q4IHA, CTK5C1922, MolPort-000-155-299, AR-1J0584, SBB092570, AKOS006223453, AG-G-44011, AG-K-76051, MCULE-2441490637, KB-50953, TL8005873, FT-0625965, ethyl 3-hydroxy-2-methyl-4,4,4-trifluorobutyrate
IUPAC Name
ethyl 4,4,4-trifluoro-3-hydroxy-2-methylbutanoate
Canonical SMILES
CCOC(=O)C(C)C(C(F)(F)F)O
InChI Key
MFRIOKNLYRUYHP-UHFFFAOYSA-N
Boiling Point
180ºC
Flash Point
87.2ºC
Density
1.233 g/cm³
Exact Mass
200.06600
Hazard Statements
Xi
H-Bond Acceptor
6
H-Bond Donor
1
Safety Description
S26-S36
What is the molecular formula of the compound?
The molecular formula of the compound is C7H11F3O3.
What is the molecular weight of the compound?
The molecular weight of the compound is 200.16 g/mol.
What is the IUPAC name of the compound?
The IUPAC name of the compound is ethyl 4,4,4-trifluoro-3-hydroxy-2-methylbutanoate.
What is the InChI of the compound?
The InChI of the compound is InChI=1S/C7H11F3O3/c1-3-13-6(12)4(2)5(11)7(8,9)10/h4-5,11H,3H2,1-2H3.
What is the InChIKey of the compound?
The InChIKey of the compound is MFRIOKNLYRUYHP-UHFFFAOYSA-N.
What is the canonical SMILES of the compound?
The canonical SMILES of the compound is CCOC(=O)C(C)C(C(F)(F)F)O.
What is the CAS number of the compound?
The CAS number of the compound is 649-56-9.
What is the EC number of the compound?
The EC number of the compound is 670-546-8.
What is the XLogP3-AA value of the compound?
The XLogP3-AA value of the compound is 1.5.
Is the compound canonicalized?
Yes, the compound is canonicalized according to PubChem.
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