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1173022-93-9 | Acetic acid, pentyl ester, compd. with 2-methyl-1-butyl acetate (1:1)
CAS No: 1173022-93-9 Catalog No: AG000E3H MDL No:
Product Description
Catalog Number:
AG000E3H
Chemical Name:
Acetic acid, pentyl ester, compd. with 2-methyl-1-butyl acetate (1:1)
CAS Number:
1173022-93-9
Molecular Formula:
C14H28O4
Molecular Weight:
260.3697
IUPAC Name:
2-methylbutyl acetate;pentyl acetate
InChI:
InChI=1S/2C7H14O2/c1-4-6(2)5-9-7(3)8;1-3-4-5-6-9-7(2)8/h6H,4-5H2,1-3H3;3-6H2,1-2H3
InChI Key:
LSUIXWQPOJYELL-UHFFFAOYSA-N
SMILES:
CCC(COC(=O)C)C.CCCCCOC(=O)C
Properties
Complexity:
168
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
260.199g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
260.374g/mol
Monoisotopic Mass:
260.199g/mol
Rotatable Bond Count:
9
Topological Polar Surface Area:
52.6A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
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