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116370-21-9 | 6-Heptenal, 3-methyl-, (S)- (9CI)
CAS No: 116370-21-9 Catalog No: AG000CBS MDL No:
Product Description
Catalog Number:
AG000CBS
Chemical Name:
6-Heptenal, 3-methyl-, (S)- (9CI)
CAS Number:
116370-21-9
Molecular Formula:
C8H14O
Molecular Weight:
126.1962
IUPAC Name:
3-methylhept-6-enal
InChI:
InChI=1S/C8H14O/c1-3-4-5-8(2)6-7-9/h3,7-8H,1,4-6H2,2H3
InChI Key:
VDBODONVPVXCTI-UHFFFAOYSA-N
SMILES:
C=CCC[C@@H](CC=O)C
Properties
Complexity:
86.6
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
126.104g/mol
Formal Charge:
0
Heavy Atom Count:
9
Hydrogen Bond Acceptor Count:
1
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
126.199g/mol
Monoisotopic Mass:
126.104g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
17.1A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
2.1
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