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1611-57-0 | Pentane, 2-isocyanato-2,4,4-trimethyl-
CAS No: 1611-57-0 Catalog No: AG001S5R MDL No:
Product Description
Catalog Number:
AG001S5R
Chemical Name:
Pentane, 2-isocyanato-2,4,4-trimethyl-
CAS Number:
1611-57-0
Molecular Formula:
C9H17NO
Molecular Weight:
155.2374
IUPAC Name:
2-isocyanato-2,4,4-trimethylpentane
InChI:
InChI=1S/C9H17NO/c1-8(2,3)6-9(4,5)10-7-11/h6H2,1-5H3
InChI Key:
XOHBENIMDRFUIH-UHFFFAOYSA-N
SMILES:
O=C=NC(CC(C)(C)C)(C)C
NSC Number:
6402
Properties
Complexity:
171
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
155.131g/mol
Formal Charge:
0
Heavy Atom Count:
11
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
155.241g/mol
Monoisotopic Mass:
155.131g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
29.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.7
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