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122055-05-4 | 3-Heptanol, 3-acetate, (3R)-
CAS No: 122055-05-4 Catalog No: AG0016OJ MDL No:
Product Description
Catalog Number:
AG0016OJ
Chemical Name:
3-Heptanol, 3-acetate, (3R)-
CAS Number:
122055-05-4
Molecular Formula:
C9H18O2
Molecular Weight:
158.2380
IUPAC Name:
acetic acid;heptan-3-ol
InChI:
InChI=1S/C7H16O.C2H4O2/c1-3-5-6-7(8)4-2;1-2(3)4/h7-8H,3-6H2,1-2H3;1H3,(H,3,4)
InChI Key:
VFAPCDLDEIFNMW-UHFFFAOYSA-N
SMILES:
CCCC[C@H](OC(=O)C)CC
Properties
Complexity:
74.7
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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