Cas no 27593-19-7 (1-Octyn-3-one)
1-Octyn-3-one structure
Product Name:1-Octyn-3-one
CAS No:27593-19-7
MF:C8H12O
MW:124.180282592773
CID:1432256
PubChem ID:11126249
Update Time:2025-04-20
1-Octyn-3-one Chemical and Physical Properties
Names and Identifiers
-
- 1-Octyn-3-one
- oct-1-yn-3-one
- 27593-19-7
- DTXSID80456046
- SCHEMBL996889
- OIWBNCGEFFHTNG-UHFFFAOYSA-N
-
- Inchi： 1S/C8H12O/c1-3-5-6-7-8(9)4-2/h2H,3,5-7H2,1H3
- InChI Key： OIWBNCGEFFHTNG-UHFFFAOYSA-N
- SMILES： O=C(C#C)CCCCC
Computed Properties
- Exact Mass: 124.08886
- Monoisotopic Mass: 124.088815002g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 1
- Heavy Atom Count: 9
- Rotatable Bond Count: 4
- Complexity: 127
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- XLogP3: 2.3
- Topological Polar Surface Area: 17.1?2
Experimental Properties
- PSA: 17.07
1-Octyn-3-one Related Literature
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Chao-Han Cheng,Wen-Zhen Wang,Shie-Ming Peng,I-Chia Chen Phys. Chem. Chem. Phys., 2017,19, 25471-25477
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Jonas Kind,Lukas Kaltschnee,Martin Leyendecker,Christina M. Thiele Chem. Commun., 2016,52, 12506-12509
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Joseph W. Bennett,Diamond T. Jones,Blake G. Hudson,Joshua Melendez-Rivera,Robert J. Hamers,Sara E. Mason Environ. Sci.: Nano, 2020,7, 1642-1651
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Gerald J. Meyer,Leif Hammarstr?m Chem. Sci., 2020,11, 3460-3473
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Denis V. Korchagin,Elena A. Yureva,Alexander V. Akimov,Eugenii Ya. Misochko,Gennady V. Shilov,Artem D. Talantsev,Roman B. Morgunov,Alexander A. Shakin,Sergey M. Aldoshin,Boris S. Tsukerblat Dalton Trans., 2017,46, 7540-7548
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