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106199-88-6 | 1,4-Cyclohexadiene-1-carboxaldehyde,3-(acetyloxy)-4,6,6-trimethyl-
CAS No: 106199-88-6 Catalog No: AG00842U MDL No:
Product Description
Catalog Number:
AG00842U
Chemical Name:
1,4-Cyclohexadiene-1-carboxaldehyde,3-(acetyloxy)-4,6,6-trimethyl-
CAS Number:
106199-88-6
Molecular Formula:
C12H16O3
Molecular Weight:
208.2536
IUPAC Name:
(5-formyl-2,4,4-trimethylcyclohexa-2,5-dien-1-yl) acetate
InChI:
InChI=1S/C12H16O3/c1-8-6-12(3,4)10(7-13)5-11(8)15-9(2)14/h5-7,11H,1-4H3
InChI Key:
MSKMVNMTJKANGB-UHFFFAOYSA-N
SMILES:
O=CC1=CC(OC(=O)C)C(=CC1(C)C)C
Properties
Complexity:
348
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
208.11g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
208.257g/mol
Monoisotopic Mass:
208.11g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
43.4A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
1.6
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