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71436-85-6 | Butanoic acid,2-hydroxy-2-methyl-, butyl ester
CAS No: 71436-85-6 Catalog No: AG005IL7 MDL No:
Product Description
Catalog Number:
AG005IL7
Chemical Name:
Butanoic acid,2-hydroxy-2-methyl-, butyl ester
CAS Number:
71436-85-6
Molecular Formula:
C9H18O3
Molecular Weight:
174.2374
IUPAC Name:
butyl 2-hydroxy-2-methylbutanoate
InChI:
InChI=1S/C9H18O3/c1-4-6-7-12-8(10)9(3,11)5-2/h11H,4-7H2,1-3H3
InChI Key:
KQNGQDFVTYRMDN-UHFFFAOYSA-N
SMILES:
CCCCOC(=O)C(CC)(O)C
EC Number:
275-444-3
Properties
Complexity:
145
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
174.126g/mol
Formal Charge:
0
Heavy Atom Count:
12
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
174.24g/mol
Monoisotopic Mass:
174.126g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
46.5A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
1.8
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