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89320-00-3 | 2-Heptanol, 3,5,5-trimethyl-, acetate
CAS No: 89320-00-3 Catalog No: AG003ZUE MDL No:
Product Description
Catalog Number:
AG003ZUE
Chemical Name:
2-Heptanol, 3,5,5-trimethyl-, acetate
CAS Number:
89320-00-3
Molecular Formula:
C12H26O3
Molecular Weight:
218.3330
IUPAC Name:
acetic acid;3,5,5-trimethylheptan-2-ol
InChI:
InChI=1S/C10H22O.C2H4O2/c1-6-10(4,5)7-8(2)9(3)11;1-2(3)4/h8-9,11H,6-7H2,1-5H3;1H3,(H,3,4)
InChI Key:
JBDAFAYCVVLJMU-UHFFFAOYSA-N
SMILES:
CC(=O)O.CCC(CC(C(O)C)C)(C)C
Properties
Complexity:
139
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
218.188g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
218.337g/mol
Monoisotopic Mass:
218.188g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
57.5A^2
Undefined Atom Stereocenter Count:
2
Undefined Bond Stereocenter Count:
0
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