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89157-40-4 | Heptanoic acid, 3-hydroxy-2-methyl-, methyl ester
CAS No: 89157-40-4 Catalog No: AG003WOR MDL No:
Product Description
Catalog Number:
AG003WOR
Chemical Name:
Heptanoic acid, 3-hydroxy-2-methyl-, methyl ester
CAS Number:
89157-40-4
Molecular Formula:
C9H18O3
Molecular Weight:
174.2374
IUPAC Name:
methyl 3-hydroxy-2-methylheptanoate
InChI:
InChI=1S/C9H18O3/c1-4-5-6-8(10)7(2)9(11)12-3/h7-8,10H,4-6H2,1-3H3
InChI Key:
DOMUKTSMUVTFHD-UHFFFAOYSA-N
SMILES:
CCCCC(C(C(=O)OC)C)O
Properties
Complexity:
134
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:
2
Undefined Bond Stereocenter Count:
0
XLogP3:
1.8
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