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30458-17-4 | Pentanoic acid, 3-hydroxy-4,4-dimethyl-, ethyl ester
CAS No: 30458-17-4 Catalog No: AG003071 MDL No:
Product Description
Catalog Number:
AG003071
Chemical Name:
Pentanoic acid, 3-hydroxy-4,4-dimethyl-, ethyl ester
CAS Number:
30458-17-4
Molecular Formula:
C9H18O3
Molecular Weight:
174.2374
IUPAC Name:
ethyl 3-hydroxy-4,4-dimethylpentanoate
InChI:
InChI=1S/C9H18O3/c1-5-12-8(11)6-7(10)9(2,3)4/h7,10H,5-6H2,1-4H3
InChI Key:
QVXYZSSTMJIRPF-UHFFFAOYSA-N
SMILES:
CCOC(=O)CC(C(C)(C)C)O
Properties
Complexity:
146
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:
5
Topological Polar Surface Area:
46.5A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
1.5
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