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89171-69-7 | 1,4-Heptadien-3-one, 1-hydroxy-6-methyl-
CAS No: 89171-69-7 Catalog No: AG003WER MDL No:
Product Description
Catalog Number:
AG003WER
Chemical Name:
1,4-Heptadien-3-one, 1-hydroxy-6-methyl-
CAS Number:
89171-69-7
Molecular Formula:
C8H12O2
Molecular Weight:
140.1797
IUPAC Name:
1-hydroxy-6-methylhepta-1,4-dien-3-one
InChI:
InChI=1S/C8H12O2/c1-7(2)3-4-8(10)5-6-9/h3-7,9H,1-2H3
InChI Key:
VHNODVLGZMZDNN-UHFFFAOYSA-N
SMILES:
OC=CC(=O)C=CC(C)C
Properties
Complexity:
155
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
140.084g/mol
Formal Charge:
0
Heavy Atom Count:
10
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
140.182g/mol
Monoisotopic Mass:
140.084g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
37.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
2
XLogP3:
2
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