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125873-95-2 | 3,5-Heptanediol, 2,6-dimethyl-, (3S,5S)-
CAS No: 125873-95-2 Catalog No: AG000OWB MDL No:
Product Description
Catalog Number:
AG000OWB
Chemical Name:
3,5-Heptanediol, 2,6-dimethyl-, (3S,5S)-
CAS Number:
125873-95-2
Molecular Formula:
C9H20O2
Molecular Weight:
160.2539
IUPAC Name:
(3S,5S)-2,6-dimethylheptane-3,5-diol
InChI:
InChI=1S/C9H20O2/c1-6(2)8(10)5-9(11)7(3)4/h6-11H,5H2,1-4H3/t8-,9-/m0/s1
InChI Key:
CPHZAYIWNZNICS-IUCAKERBSA-N
SMILES:
O[C@H](C(C)C)C[C@@H](C(C)C)O
Properties
Complexity:
87.7
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
2
Defined Bond Stereocenter Count:
0
Exact Mass:
160.146g/mol
Formal Charge:
0
Heavy Atom Count:
11
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
160.257g/mol
Monoisotopic Mass:
160.146g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
40.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2
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