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116431-03-9 | 1,6-Octanediol, 7,7-dimethyl-, 1,6-diacetate
CAS No: 116431-03-9 Catalog No: AG000CGY MDL No:
Product Description
Catalog Number:
AG000CGY
Chemical Name:
1,6-Octanediol, 7,7-dimethyl-, 1,6-diacetate
CAS Number:
116431-03-9
Molecular Formula:
C14H26O4
Molecular Weight:
258.3538
IUPAC Name:
acetic acid;7,7-dimethyloctane-1,6-diol
InChI:
InChI=1S/C10H22O2.2C2H4O2/c1-10(2,3)9(12)7-5-4-6-8-11;2*1-2(3)4/h9,11-12H,4-8H2,1-3H3;2*1H3,(H,3,4)
InChI Key:
IUTMEWWJTXMHOQ-UHFFFAOYSA-N
SMILES:
CC(=O)OCCCCCC(C(C)(C)C)OC(=O)C
Properties
Complexity:
136
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
3
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
294.204g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
294.388g/mol
Monoisotopic Mass:
294.204g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
115A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
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