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29011-65-2 | 2,7-Oxepanedione, trimethyl- (9CI)
CAS No: 29011-65-2 Catalog No: AG002V80 MDL No:
Product Description
Catalog Number:
AG002V80
Chemical Name:
2,7-Oxepanedione, trimethyl- (9CI)
CAS Number:
29011-65-2
Molecular Formula:
C9H14O3
Molecular Weight:
170.2057
IUPAC Name:
3,3,4-trimethyloxepane-2,7-dione
InChI:
InChI=1S/C9H14O3/c1-6-4-5-7(10)12-8(11)9(6,2)3/h6H,4-5H2,1-3H3
InChI Key:
VBDYRRJQXUOMHF-UHFFFAOYSA-N
SMILES:
O=C1CCC(C(C(=O)O1)(C)C)C
EC Number:
249-368-6
Properties
Complexity:
218
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
170.094g/mol
Formal Charge:
0
Heavy Atom Count:
12
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
170.208g/mol
Monoisotopic Mass:
170.094g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
43.4A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
1.6
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