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7779-75-1 | Isobutyl 3-oxobutanoate
CAS No: 7779-75-1 Catalog No: AG003R2J MDL No:MFCD00059349
Product Description
Catalog Number:
AG003R2J
Chemical Name:
Isobutyl 3-oxobutanoate
CAS Number:
7779-75-1
Molecular Formula:
C8H14O3
Molecular Weight:
158.1950
MDL Number:
MFCD00059349
IUPAC Name:
2-methylpropyl 3-oxobutanoate
InChI:
InChI=1S/C8H14O3/c1-6(2)5-11-8(10)4-7(3)9/h6H,4-5H2,1-3H3
InChI Key:
ZYXNLVMBIHVDRH-UHFFFAOYSA-N
SMILES:
CC(COC(=O)CC(=O)C)C
EC Number:
231-937-5
UNII:
5HI9DAL68Z
FEMA Number:
2177
Properties
Complexity:
149
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
158.094g/mol
Formal Charge:
0
Heavy Atom Count:
11
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
158.197g/mol
Monoisotopic Mass:
158.094g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
43.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.2
Literature
| Title | Journal |
|---|---|
| Diisobutyl 4-(3-eth-oxy-4-hy-droxy-phen-yl)-2,6-dimethyl-1,4-dihydro-pyridine-3,5-dicarboxyl-ate. | Acta crystallographica. Section E, Structure reports online 20120201 |
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