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83258-28-0 | 1-(1,4-DIMETHYL-3-CYCLOHEXEN-1-YL)-2-BUTEN-1-ONE
CAS No: 83258-28-0 Catalog No: AG004U95 MDL No:
Product Description
Catalog Number:
AG004U95
Chemical Name:
1-(1,4-DIMETHYL-3-CYCLOHEXEN-1-YL)-2-BUTEN-1-ONE
CAS Number:
83258-28-0
Molecular Formula:
C12H18O
Molecular Weight:
178.2707
IUPAC Name:
(E)-1-(1,4-dimethylcyclohex-3-en-1-yl)but-2-en-1-one
InChI:
InChI=1S/C12H18O/c1-4-5-11(13)12(3)8-6-10(2)7-9-12/h4-6H,7-9H2,1-3H3/b5-4+
InChI Key:
QYSXZPZYXWWJGS-SNAWJCMRSA-N
SMILES:
CC=CC(=O)C1(C)CCC(=CC1)C
EC Number:
280-346-9
Properties
Complexity:
260
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
1
Exact Mass:
178.136g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
1
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
178.275g/mol
Monoisotopic Mass:
178.136g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
17.1A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
2.5
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