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1H,1H,2H,2H,3H,3H-Perfluoroundecyl acetate - 97%, high purity , CAS No.150225-00-6
Basic Description
Synonyms
DTXSID80382073 | SMQMUBNEBGDJAY-UHFFFAOYSA-N | 1H,1H,2H,2H,3H,3H-Perfluoroundecyl acetate | A809023 | (Perfluorooctyl)propyl acetate | 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecakis(fluoranyl)undecyl ethanoate | MFCD04038354 | 1-Undecanol, 4,4,5,5,6,
Specifications & Purity
≥97%
Shipped In
Normal
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organic acids and derivatives
Class
Carboxylic acids and derivatives
Subclass
Carboxylic acid derivatives
Intermediate Tree Nodes
Not available
Direct Parent
Carboxylic acid esters
Alternative Parents
Monocarboxylic acids and derivatives Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl fluorides
Molecular Framework
Aliphatic acyclic compounds
Substituents
Carboxylic acid ester - Monocarboxylic acid or derivatives - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organofluoride - Organohalogen compound - Carbonyl group - Alkyl halide - Alkyl fluoride - Aliphatic acyclic compound
Description
This compound belongs to the class of organic compounds known as carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group).
External Descriptors
Not available
Data sources
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.
Names and Identifiers
Pubchem Sid
488193863
IUPAC Name
4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl acetate
INCHI
InChI=1S/C13H9F17O2/c1-5(31)32-4-2-3-6(14,15)7(16,17)8(18,19)9(20,21)10(22,23)11(24,25)12(26,27)13(28,29)30/h2-4H2,1H3
InChIKey
SMQMUBNEBGDJAY-UHFFFAOYSA-N
Smiles
CC(=O)OCCCC(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
Isomeric SMILES
CC(=O)OCCCC(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
Molecular Weight
520.19
Reaxy-Rn
20016431
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=20016431&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
520.179 g/mol
XLogP3
6.600
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
19
Rotatable Bond Count
11
Exact Mass
520.033 Da
Monoisotopic Mass
520.033 Da
Topological Polar Surface Area
26.300 Ų
Heavy Atom Count
32
Formal Charge
0
Complexity
678.000
Isotope Atom Count
0
Defined Atom Stereocenter Count
0
Undefined Atom Stereocenter Count
0
Defined Bond Stereocenter Count
0
Undefined Bond Stereocenter Count
0
The total count of all stereochemical bonds
0
Covalently-Bonded Unit Count
1
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B2328549