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69558-44-7 | 1,4-Cyclohexanediol, monoacetate, trans-
CAS No: 69558-44-7 Catalog No: AG005KSO MDL No:
Product Description
Catalog Number:
AG005KSO
Chemical Name:
1,4-Cyclohexanediol, monoacetate, trans-
CAS Number:
69558-44-7
Molecular Formula:
C8H16O4
Molecular Weight:
176.2102
IUPAC Name:
acetic acid;cyclohexane-1,4-diol
InChI:
InChI=1S/C6H12O2.C2H4O2/c7-5-1-2-6(8)4-3-5;1-2(3)4/h5-8H,1-4H2;1H3,(H,3,4)
InChI Key:
XVNWSLUUIUYWOX-UHFFFAOYSA-N
SMILES:
O[C@@H]1CC[C@H](CC1)O.CC(=O)O
Properties
Complexity:
85.9
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
176.105g/mol
Formal Charge:
0
Heavy Atom Count:
12
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
176.212g/mol
Monoisotopic Mass:
176.105g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
77.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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