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998-62-9 | Heptanal, 2-butyl-
CAS No: 998-62-9 Catalog No: AG003W3R MDL No:
Product Description
Catalog Number:
AG003W3R
Chemical Name:
Heptanal, 2-butyl-
CAS Number:
998-62-9
Molecular Formula:
C11H22O
Molecular Weight:
170.2918
IUPAC Name:
2-butylheptanal
InChI:
InChI=1S/C11H22O/c1-3-5-7-9-11(10-12)8-6-4-2/h10-11H,3-9H2,1-2H3
InChI Key:
RQZBCUNQDJDCGV-UHFFFAOYSA-N
SMILES:
CCCCCC(CCCC)C=O
Properties
Complexity:
99.2
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
170.167g/mol
Formal Charge:
0
Heavy Atom Count:
12
Hydrogen Bond Acceptor Count:
1
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
170.296g/mol
Monoisotopic Mass:
170.167g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
17.1A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
4.2
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