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163254-77-1 | 2-Hepten-1-ol, 2-methyl-6-(4-methylphenyl)-, 1-acetate, (2E,6S)-
CAS No: 163254-77-1 Catalog No: AG001TY2 MDL No:
Product Description
Catalog Number:
AG001TY2
Chemical Name:
2-Hepten-1-ol, 2-methyl-6-(4-methylphenyl)-, 1-acetate, (2E,6S)-
CAS Number:
163254-77-1
Molecular Formula:
C17H24O2
Molecular Weight:
260.3713
IUPAC Name:
acetic acid;(6S)-2-methyl-6-(4-methylphenyl)hept-2-en-1-ol
InChI:
InChI=1S/C15H22O.C2H4O2/c1-12-7-9-15(10-8-12)14(3)6-4-5-13(2)11-16;1-2(3)4/h5,7-10,14,16H,4,6,11H2,1-3H3;1H3,(H,3,4)/t14-;/m0./s1
InChI Key:
FAGLKZKGHBIGFM-UQKRIMTDSA-N
SMILES:
CC(=O)OC/C(=C/CC[C@@H](c1ccc(cc1)C)C)/C
Properties
Complexity:
243
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
1
Defined Bond Stereocenter Count:
0
Exact Mass:
278.188g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
278.392g/mol
Monoisotopic Mass:
278.188g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
57.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
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