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168132-67-0 | Benzaldehyde, 4-(acetyloxy)-3-(3-methyl-3-buten-1-yn-1-yl)-
CAS No: 168132-67-0 Catalog No: AG001XUH MDL No:
Product Description
Catalog Number:
AG001XUH
Chemical Name:
Benzaldehyde, 4-(acetyloxy)-3-(3-methyl-3-buten-1-yn-1-yl)-
CAS Number:
168132-67-0
Molecular Formula:
C14H12O3
Molecular Weight:
228.2433
IUPAC Name:
[4-formyl-2-(3-methylbut-3-en-1-ynyl)phenyl] acetate
InChI:
InChI=1S/C14H12O3/c1-10(2)4-6-13-8-12(9-15)5-7-14(13)17-11(3)16/h5,7-9H,1H2,2-3H3
InChI Key:
KCBMUYVRPPTFCK-UHFFFAOYSA-N
SMILES:
O=Cc1ccc(c(c1)C#CC(=C)C)OC(=O)C
Properties
Complexity:
383
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
228.079g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
228.247g/mol
Monoisotopic Mass:
228.079g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
43.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.9
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