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183485-67-8 | Hexanoic acid, 2-acetyl-2-methyl-, (S)- (9CI)
CAS No: 183485-67-8 Catalog No: AG0027M4 MDL No:
Product Description
Catalog Number:
AG0027M4
Chemical Name:
Hexanoic acid, 2-acetyl-2-methyl-, (S)- (9CI)
CAS Number:
183485-67-8
Molecular Formula:
C9H16O3
Molecular Weight:
172.2215
IUPAC Name:
(2S)-2-acetyl-2-methylhexanoic acid
InChI:
InChI=1S/C9H16O3/c1-4-5-6-9(3,7(2)10)8(11)12/h4-6H2,1-3H3,(H,11,12)/t9-/m0/s1
InChI Key:
ZAHCCGHLVLKYOB-VIFPVBQESA-N
SMILES:
CCCC[C@](C(=O)O)(C(=O)C)C
Properties
Complexity:
186
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
1
Defined Bond Stereocenter Count:
0
Exact Mass:
172.11g/mol
Formal Charge:
0
Heavy Atom Count:
12
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
172.224g/mol
Monoisotopic Mass:
172.11g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
54.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2
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