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100475-32-9 | 1-Butanone, 2,2-dimethyl-1-(5-methyl-2-furanyl)-
CAS No: 100475-32-9 Catalog No: AG000221 MDL No:
Product Description
Catalog Number:
AG000221
Chemical Name:
1-Butanone, 2,2-dimethyl-1-(5-methyl-2-furanyl)-
CAS Number:
100475-32-9
Molecular Formula:
C11H16O2
Molecular Weight:
180.2435
IUPAC Name:
2,2-dimethyl-1-(5-methylfuran-2-yl)butan-1-one
InChI:
InChI=1S/C11H16O2/c1-5-11(3,4)10(12)9-7-6-8(2)13-9/h6-7H,5H2,1-4H3
InChI Key:
VJEYJFQUNNZKPG-UHFFFAOYSA-N
SMILES:
CCC(C(=O)c1ccc(o1)C)(C)C
Properties
Complexity:
196
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
180.115g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
180.247g/mol
Monoisotopic Mass:
180.115g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
30.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.2
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