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17814-72-1 | 3-HEXYNOIC ACID
CAS No: 17814-72-1 Catalog No: AG0025ST MDL No:MFCD11554184
Product Description
Catalog Number:
AG0025ST
Chemical Name:
3-HEXYNOIC ACID
CAS Number:
17814-72-1
Molecular Formula:
C6H8O2
Molecular Weight:
112.1265
MDL Number:
MFCD11554184
IUPAC Name:
hex-3-ynoic acid
InChI:
InChI=1S/C6H8O2/c1-2-3-4-5-6(7)8/h2,5H2,1H3,(H,7,8)
InChI Key:
JHBKYZNFFMIFDA-UHFFFAOYSA-N
SMILES:
CCC#CCC(=O)O
Properties
Complexity:
135
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
112.052g/mol
Formal Charge:
0
Heavy Atom Count:
8
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
112.128g/mol
Monoisotopic Mass:
112.052g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
37.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.9
Literature
| Title | Journal |
|---|---|
| Cyclization of 5-hexynoic acid to 3-alkoxy-2-cyclohexenones. | Beilstein journal of organic chemistry 20110101 |
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