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83594-04-1 | Pentanoic acid,4-methyl-, anhydride with 4-methylpentanoic acid
CAS No: 83594-04-1 Catalog No: AG004TTA MDL No:MFCD08436103
Product Description
Catalog Number:
AG004TTA
Chemical Name:
Pentanoic acid,4-methyl-, anhydride with 4-methylpentanoic acid
CAS Number:
83594-04-1
Molecular Formula:
C12H22O3
Molecular Weight:
214.3013
MDL Number:
MFCD08436103
IUPAC Name:
4-methylpentanoyl 4-methylpentanoate
InChI:
InChI=1S/C12H22O3/c1-9(2)5-7-11(13)15-12(14)8-6-10(3)4/h9-10H,5-8H2,1-4H3
InChI Key:
URZYJMFUPBREMV-UHFFFAOYSA-N
SMILES:
CC(CCC(=O)OC(=O)CCC(C)C)C
Properties
Complexity:
185
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
214.157g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
214.305g/mol
Monoisotopic Mass:
214.157g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
43.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.1
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