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85118-39-4 | Hexanoic acid,2-ethyl-, 1,3-dimethylbutyl ester
CAS No: 85118-39-4 Catalog No: AG004R9L MDL No:
Product Description
Catalog Number:
AG004R9L
Chemical Name:
Hexanoic acid,2-ethyl-, 1,3-dimethylbutyl ester
CAS Number:
85118-39-4
Molecular Formula:
C14H28O2
Molecular Weight:
228.3709
IUPAC Name:
4-methylpentan-2-yl 2-ethylhexanoate
InChI:
InChI=1S/C14H28O2/c1-6-8-9-13(7-2)14(15)16-12(5)10-11(3)4/h11-13H,6-10H2,1-5H3
InChI Key:
YUSDQWVZOMAKLP-UHFFFAOYSA-N
SMILES:
CCCCC(C(=O)OC(CC(C)C)C)CC
EC Number:
285-694-5
Properties
Complexity:
187
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
228.209g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
228.376g/mol
Monoisotopic Mass:
228.209g/mol
Rotatable Bond Count:
9
Topological Polar Surface Area:
26.3A^2
Undefined Atom Stereocenter Count:
2
Undefined Bond Stereocenter Count:
0
XLogP3:
5.1
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