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129705-30-2 | 3,6-Octanediol, 2,7-dimethyl-, (3S,6S)-
CAS No: 129705-30-2 Catalog No: AG000TLJ MDL No:
Product Description
Catalog Number:
AG000TLJ
Chemical Name:
3,6-Octanediol, 2,7-dimethyl-, (3S,6S)-
CAS Number:
129705-30-2
Molecular Formula:
C10H22O2
Molecular Weight:
174.2805
IUPAC Name:
(3S,6S)-2,7-dimethyloctane-3,6-diol
InChI:
InChI=1S/C10H22O2/c1-7(2)9(11)5-6-10(12)8(3)4/h7-12H,5-6H2,1-4H3/t9-,10-/m0/s1
InChI Key:
IIEGQVRKIRPFFP-UWVGGRQHSA-N
SMILES:
O[C@H](C(C)C)CC[C@@H](C(C)C)O
Properties
Complexity:
96.4
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
2
Defined Bond Stereocenter Count:
0
Exact Mass:
174.162g/mol
Formal Charge:
0
Heavy Atom Count:
12
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
174.284g/mol
Monoisotopic Mass:
174.162g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
40.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.4
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