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13043-77-1 | 5-Hexen-3-yn-2-ol, 2-methyl-, 2-acetate
CAS No: 13043-77-1 Catalog No: AG000UF7 MDL No:
Product Description
Catalog Number:
AG000UF7
Chemical Name:
5-Hexen-3-yn-2-ol, 2-methyl-, 2-acetate
CAS Number:
13043-77-1
Molecular Formula:
C9H12O2
Molecular Weight:
152.1904
IUPAC Name:
acetic acid;2-methylhex-5-en-3-yn-2-ol
InChI:
InChI=1S/C7H10O.C2H4O2/c1-4-5-6-7(2,3)8;1-2(3)4/h4,8H,1H2,2-3H3;1H3,(H,3,4)
InChI Key:
SIXSNPABLDGHGJ-UHFFFAOYSA-N
SMILES:
C=CC#CC(OC(=O)C)(C)C
Properties
Complexity:
173
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
170.094g/mol
Formal Charge:
0
Heavy Atom Count:
12
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
170.208g/mol
Monoisotopic Mass:
170.094g/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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