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189289-02-9 | Pentanoic acid, 3,4-dimethyl-, 3,4-dimethylpentyl ester
CAS No: 189289-02-9 Catalog No: AG002I81 MDL No:
Product Description
Catalog Number:
AG002I81
Chemical Name:
Pentanoic acid, 3,4-dimethyl-, 3,4-dimethylpentyl ester
CAS Number:
189289-02-9
Molecular Formula:
C14H28O2
Molecular Weight:
228.3709
IUPAC Name:
3,4-dimethylpentyl 3,4-dimethylpentanoate
InChI:
InChI=1S/C14H28O2/c1-10(2)12(5)7-8-16-14(15)9-13(6)11(3)4/h10-13H,7-9H2,1-6H3
InChI Key:
QLQRSEOGKSDQOS-UHFFFAOYSA-N
SMILES:
O=C(CC(C(C)C)C)OCCC(C(C)C)C
Properties
Complexity:
197
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:
8
Topological Polar Surface Area:
26.3A^2
Undefined Atom Stereocenter Count:
2
Undefined Bond Stereocenter Count:
0
XLogP3:
4.7
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