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89378-57-4 | 1-Pentanol, 3-methyl-, propanoate, (S)-
CAS No: 89378-57-4 Catalog No: AG003WF2 MDL No:
Product Description
Catalog Number:
AG003WF2
Chemical Name:
1-Pentanol, 3-methyl-, propanoate, (S)-
CAS Number:
89378-57-4
Molecular Formula:
C9H20O3
Molecular Weight:
176.2533
IUPAC Name:
3-methylpentan-1-ol;propanoic acid
InChI:
InChI=1S/C6H14O.C3H6O2/c1-3-6(2)4-5-7;1-2-3(4)5/h6-7H,3-5H2,1-2H3;2H2,1H3,(H,4,5)
InChI Key:
UOGRVFHEDWDTJN-UHFFFAOYSA-N
SMILES:
CCC(=O)O.OCC[C@H](CC)C
Properties
Complexity:
75.3
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
176.141g/mol
Formal Charge:
0
Heavy Atom Count:
12
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
176.256g/mol
Monoisotopic Mass:
176.141g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
57.5A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
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