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131141-70-3 | Propanoic acid, 2,2-dimethyl-, 2-ethylbutyl ester
CAS No: 131141-70-3 Catalog No: AG000VM1 MDL No:
Product Description
Catalog Number:
AG000VM1
Chemical Name:
Propanoic acid, 2,2-dimethyl-, 2-ethylbutyl ester
CAS Number:
131141-70-3
Molecular Formula:
C11H22O2
Molecular Weight:
186.2912
IUPAC Name:
4-methylpentyl 2,2-dimethylpropanoate
InChI:
InChI=1S/C11H22O2/c1-9(2)7-6-8-13-10(12)11(3,4)5/h9H,6-8H2,1-5H3
InChI Key:
PCUXMDACXTVDGR-UHFFFAOYSA-N
SMILES:
CCC(COC(=O)C(C)(C)C)CC
Properties
Complexity:
154
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
186.162g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
186.295g/mol
Monoisotopic Mass:
186.162g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
26.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.6
Literature
| Title | Journal |
|---|---|
| Diverting non-haem iron catalysed aliphatic C-H hydroxylations towards desaturations. | Nature chemistry 20110301 |
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