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100330-28-7 | 4-Pentyn-1-ol, 1-benzoate
CAS No: 100330-28-7 Catalog No: AG0001NB MDL No:
Product Description
Catalog Number:
AG0001NB
Chemical Name:
4-Pentyn-1-ol, 1-benzoate
CAS Number:
100330-28-7
Molecular Formula:
C12H12O2
Molecular Weight:
188.2225
IUPAC Name:
benzoic acid;pent-4-yn-1-ol
InChI:
InChI=1S/C7H6O2.C5H8O/c8-7(9)6-4-2-1-3-5-6;1-2-3-4-5-6/h1-5H,(H,8,9);1,6H,3-5H2
InChI Key:
ZRUPBJSWBCVKDN-UHFFFAOYSA-N
SMILES:
C#CCCCOC(=O)c1ccccc1
Properties
Complexity:
161
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
206.094g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
206.241g/mol
Monoisotopic Mass:
206.094g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
57.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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