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136705-66-3 | 3,6-Octanediol, (3S,6S)-
CAS No: 136705-66-3 Catalog No: AG00129F MDL No:MFCD01631088
Product Description
Catalog Number:
AG00129F
Chemical Name:
3,6-Octanediol, (3S,6S)-
CAS Number:
136705-66-3
Molecular Formula:
C8H18O2
Molecular Weight:
146.2273
MDL Number:
MFCD01631088
IUPAC Name:
(3S,6S)-octane-3,6-diol
InChI:
InChI=1S/C8H18O2/c1-3-7(9)5-6-8(10)4-2/h7-10H,3-6H2,1-2H3/t7-,8-/m0/s1
InChI Key:
BCKOQWWRTRBSGR-YUMQZZPRSA-N
SMILES:
CC[C@@H](CC[C@H](CC)O)O
Properties
Complexity:
63.7
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
2
Defined Bond Stereocenter Count:
0
Exact Mass:
146.131g/mol
Formal Charge:
0
Heavy Atom Count:
10
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
146.23g/mol
Monoisotopic Mass:
146.131g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
40.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.5
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