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149427-83-8 | 2-Oxepanone, 5-(acetyloxy)-
CAS No: 149427-83-8 Catalog No: AG001LOQ MDL No:
Product Description
Catalog Number:
AG001LOQ
Chemical Name:
2-Oxepanone, 5-(acetyloxy)-
CAS Number:
149427-83-8
Molecular Formula:
C8H12O4
Molecular Weight:
172.1785
IUPAC Name:
(7-oxooxepan-4-yl) acetate
InChI:
InChI=1S/C8H12O4/c1-6(9)12-7-2-3-8(10)11-5-4-7/h7H,2-5H2,1H3
InChI Key:
WJXVYYHDXACNNY-UHFFFAOYSA-N
SMILES:
CC(=O)OC1CCOC(=O)CC1
Properties
Complexity:
188
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
172.074g/mol
Formal Charge:
0
Heavy Atom Count:
12
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
172.18g/mol
Monoisotopic Mass:
172.074g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
52.6A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
0.5
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