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139257-08-2 | 1,1-Octanediol, 7-methoxy-3,7-dimethyl-, diacetate, (S)- (9CI)
CAS No: 139257-08-2 Catalog No: AG001AKV MDL No:
Product Description
Catalog Number:
AG001AKV
Chemical Name:
1,1-Octanediol, 7-methoxy-3,7-dimethyl-, diacetate, (S)- (9CI)
CAS Number:
139257-08-2
Molecular Formula:
C15H28O5
Molecular Weight:
288.3798
IUPAC Name:
acetic acid;7-methoxy-3,7-dimethyloctane-1,1-diol
InChI:
InChI=1S/C11H24O3.2C2H4O2/c1-9(8-10(12)13)6-5-7-11(2,3)14-4;2*1-2(3)4/h9-10,12-13H,5-8H2,1-4H3;2*1H3,(H,3,4)
InChI Key:
JQMZPQUIURISMV-UHFFFAOYSA-N
SMILES:
COC(CCC[C@@H](CC(OC(=O)C)OC(=O)C)C)(C)C
Properties
Complexity:
175
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
3
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
324.215g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
324.414g/mol
Monoisotopic Mass:
324.215g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
124A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
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