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126727-42-2 | Phenol, 3-methyl-5-(2,6,6-trimethyl-1,3-cyclohexadien-1-yl)-, 1-acetate
CAS No: 126727-42-2 Catalog No: AG000T5T MDL No:
Product Description
Catalog Number:
AG000T5T
Chemical Name:
Phenol, 3-methyl-5-(2,6,6-trimethyl-1,3-cyclohexadien-1-yl)-, 1-acetate
CAS Number:
126727-42-2
Molecular Formula:
C18H22O2
Molecular Weight:
270.3661
IUPAC Name:
acetic acid;3-methyl-5-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)phenol
InChI:
InChI=1S/C16H20O.C2H4O2/c1-11-8-13(10-14(17)9-11)15-12(2)6-5-7-16(15,3)4;1-2(3)4/h5-6,8-10,17H,7H2,1-4H3;1H3,(H,3,4)
InChI Key:
GPJPKHYRBDIILS-UHFFFAOYSA-N
SMILES:
CC(=O)Oc1cc(C)cc(c1)C1=C(C)C=CCC1(C)C
Properties
Complexity:
380
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
288.173g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
288.387g/mol
Monoisotopic Mass:
288.173g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
57.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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