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122602-80-6 | 3-Buten-2-one, 4-(2,3,4-trimethylphenyl)-, (E)- (9CI)
CAS No: 122602-80-6 Catalog No: AG0017IT MDL No:
Product Description
Catalog Number:
AG0017IT
Chemical Name:
3-Buten-2-one, 4-(2,3,4-trimethylphenyl)-, (E)- (9CI)
CAS Number:
122602-80-6
Molecular Formula:
C13H16O
Molecular Weight:
188.2655
IUPAC Name:
4-(2,3,4-trimethylphenyl)but-3-en-2-one
InChI:
InChI=1S/C13H16O/c1-9-5-7-13(8-6-10(2)14)12(4)11(9)3/h5-8H,1-4H3
InChI Key:
MEDKLEZVUNZBJS-UHFFFAOYSA-N
SMILES:
CC(=O)/C=C/c1ccc(c(c1C)C)C
Properties
Complexity:
229
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
188.12g/mol
Formal Charge:
0
Heavy Atom Count:
14
Hydrogen Bond Acceptor Count:
1
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
188.27g/mol
Monoisotopic Mass:
188.12g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
17.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
XLogP3:
3.1
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