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132699-38-8 | 3-Pentyn-1-ol, 1-benzoate
CAS No: 132699-38-8 Catalog No: AG00110S MDL No:
Product Description
Catalog Number:
AG00110S
Chemical Name:
3-Pentyn-1-ol, 1-benzoate
CAS Number:
132699-38-8
Molecular Formula:
C12H12O2
Molecular Weight:
188.2225
IUPAC Name:
benzoic acid;pent-3-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);6H,4-5H2,1H3
InChI Key:
LQJDPQPUEOZTSQ-UHFFFAOYSA-N
SMILES:
CC#CCCOC(=O)c1ccccc1
Properties
Complexity:
176
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:
2
Topological Polar Surface Area:
57.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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