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1468-39-9 | Butanoic acid, 3-methyl-, 1,1'-anhydride
CAS No: 1468-39-9 Catalog No: AG001ECT MDL No:MFCD00015051
Product Description
Catalog Number:
AG001ECT
Chemical Name:
Butanoic acid, 3-methyl-, 1,1'-anhydride
CAS Number:
1468-39-9
Molecular Formula:
C10H18O3
Molecular Weight:
186.2481
MDL Number:
MFCD00015051
IUPAC Name:
3-methylbutanoyl 3-methylbutanoate
InChI:
InChI=1S/C10H18O3/c1-7(2)5-9(11)13-10(12)6-8(3)4/h7-8H,5-6H2,1-4H3
InChI Key:
FREZLSIGWNCSOQ-UHFFFAOYSA-N
SMILES:
CC(CC(=O)OC(=O)CC(C)C)C
EC Number:
215-994-3
Properties
Complexity:
163
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
186.126g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
186.251g/mol
Monoisotopic Mass:
186.126g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
43.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.4
Literature
| Title | Journal |
|---|---|
| Steric effects in the uncatalyzed and DMAP-catalyzed acylation of alcohols-quantifying the window of opportunity in kinetic resolution experiments. | Chemistry (Weinheim an der Bergstrasse, Germany) 20060724 |
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