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15877-57-3 | Pentanal, 3-methyl-
CAS No: 15877-57-3 Catalog No: AG001QV8 MDL No:MFCD00024165
Product Description
Catalog Number:
AG001QV8
Chemical Name:
Pentanal, 3-methyl-
CAS Number:
15877-57-3
Molecular Formula:
C6H12O
Molecular Weight:
100.1589
MDL Number:
MFCD00024165
IUPAC Name:
3-methylpentanal
InChI:
InChI=1S/C6H12O/c1-3-6(2)4-5-7/h5-6H,3-4H2,1-2H3
InChI Key:
YJWJGLQYQJGEEP-UHFFFAOYSA-N
SMILES:
CC(CC)CC=O
EC Number:
240-014-6
NSC Number:
102764
Properties
Complexity:
50.1
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
100.089g/mol
Formal Charge:
0
Heavy Atom Count:
7
Hydrogen Bond Acceptor Count:
1
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
100.161g/mol
Monoisotopic Mass:
100.089g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
17.1A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
1.5
Literature
| Title | Journal |
|---|---|
| Selective hydroformylation-hydrogenation tandem reaction of isoprene to 3-methylpentanal. | Dalton transactions (Cambridge, England : 2003) 20111128 |
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