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88868-53-5 | 1-Octen-3-ol, 3-ethynyl-, acetate
CAS No: 88868-53-5 Catalog No: AG004AOB MDL No:
Product Description
Catalog Number:
AG004AOB
Chemical Name:
1-Octen-3-ol, 3-ethynyl-, acetate
CAS Number:
88868-53-5
Molecular Formula:
C12H20O3
Molecular Weight:
212.2854
IUPAC Name:
acetic acid;3-ethynyloct-1-en-3-ol
InChI:
InChI=1S/C10H16O.C2H4O2/c1-4-7-8-9-10(11,5-2)6-3;1-2(3)4/h2,6,11H,3-4,7-9H2,1H3;1H3,(H,3,4)
InChI Key:
HIEZYLBWRWBPNC-UHFFFAOYSA-N
SMILES:
CC(=O)O.CCCCCC(C#C)(C=C)O
Properties
Complexity:
194
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
212.141g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
212.289g/mol
Monoisotopic Mass:
212.141g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
57.5A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
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