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2051-38-9 | Butanoic acid, 3-methyl-, 1-methylpropyl ester
CAS No: 2051-38-9 Catalog No: AG0029V3 MDL No:
Product Description
Catalog Number:
AG0029V3
Chemical Name:
Butanoic acid, 3-methyl-, 1-methylpropyl ester
CAS Number:
2051-38-9
Molecular Formula:
C9H18O2
Molecular Weight:
158.2380
IUPAC Name:
butan-2-yl 3-methylbutanoate
InChI:
InChI=1S/C9H18O2/c1-5-8(4)11-9(10)6-7(2)3/h7-8H,5-6H2,1-4H3
InChI Key:
QPZJVNQNKWDDEQ-UHFFFAOYSA-N
SMILES:
CCC(OC(=O)CC(C)C)C
EC Number:
218-120-9
Properties
Complexity:
119
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
158.131g/mol
Formal Charge:
0
Heavy Atom Count:
11
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
158.241g/mol
Monoisotopic Mass:
158.131g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
26.3A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
3
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