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84750-76-5 | 2-Propenal, 3-(2,6,6-trimethyl-1,3-cyclohexadien-1-yl)-, (E)-
CAS No: 84750-76-5 Catalog No: AG004S9Q MDL No:
Product Description
Catalog Number:
AG004S9Q
Chemical Name:
2-Propenal, 3-(2,6,6-trimethyl-1,3-cyclohexadien-1-yl)-, (E)-
CAS Number:
84750-76-5
Molecular Formula:
C12H16O
Molecular Weight:
176.2548
IUPAC Name:
3-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)prop-2-enal
InChI:
InChI=1S/C12H16O/c1-10-6-4-8-12(2,3)11(10)7-5-9-13/h4-7,9H,8H2,1-3H3
InChI Key:
SOPQDTQPFPDPHG-UHFFFAOYSA-N
SMILES:
O=C/C=C/C1=C(C)C=CCC1(C)C
Properties
Complexity:
290
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
176.12g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
1
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
176.259g/mol
Monoisotopic Mass:
176.12g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
17.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
XLogP3:
2.4
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