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89452-28-8 | 2-Cyclohexene-1-methanol, 2-ethyl-6,6-dimethyl-, acetate
CAS No: 89452-28-8 Catalog No: AG00448B MDL No:
Product Description
Catalog Number:
AG00448B
Chemical Name:
2-Cyclohexene-1-methanol, 2-ethyl-6,6-dimethyl-, acetate
CAS Number:
89452-28-8
Molecular Formula:
C13H24O3
Molecular Weight:
228.3279
IUPAC Name:
acetic acid;(2-ethyl-6,6-dimethylcyclohex-2-en-1-yl)methanol
InChI:
InChI=1S/C11H20O.C2H4O2/c1-4-9-6-5-7-11(2,3)10(9)8-12;1-2(3)4/h6,10,12H,4-5,7-8H2,1-3H3;1H3,(H,3,4)
InChI Key:
KRWRZKGXMREQTA-UHFFFAOYSA-N
SMILES:
CC(=O)O.OCC1C(=CCCC1(C)C)CC
Properties
Complexity:
211
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
228.173g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
228.332g/mol
Monoisotopic Mass:
228.173g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
57.5A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
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