Cas no 66898-44-0 (2H-1-Benzopyran-2-one, 3-octyl-)
66898-44-0 structure
Product Name:2H-1-Benzopyran-2-one, 3-octyl-
CAS No:66898-44-0
MF:C17H22O2
MW:258.355385303497
CID:395593
PubChem ID:12408703
Update Time:2025-04-19
2H-1-Benzopyran-2-one, 3-octyl- Chemical and Physical Properties
Names and Identifiers
-
- 2H-1-Benzopyran-2-one, 3-octyl-
- 3-octylchromen-2-one
- 3-Octyl-2H-1-benzopyran-2-one
- DTXSID30496891
- 66898-44-0
-
- Inchi： 1S/C17H22O2/c1-2-3-4-5-6-7-11-15-13-14-10-8-9-12-16(14)19-17(15)18/h8-10,12-13H,2-7,11H2,1H3
- InChI Key： PLRQPGAGDXVXFX-UHFFFAOYSA-N
- SMILES： O1C2C=CC=CC=2C=C(C1=O)CCCCCCCC
Computed Properties
- Exact Mass: 258.16206
- Monoisotopic Mass: 258.161979940g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 2
- Heavy Atom Count: 19
- Rotatable Bond Count: 7
- Complexity: 319
- 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: 6
- Topological Polar Surface Area: 26.3?2
Experimental Properties
- PSA: 26.3
2H-1-Benzopyran-2-one, 3-octyl- Related Literature
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Philipp Traber,Stephan Kupfer,Stefanie Gr?fe,Isabelle Baussanne,Martine Demeunynck,Jean-Marie Mouesca,Serge Gambarelli,Vincent Artero,Murielle Chavarot-Kerlidou Chem. Sci., 2018,9, 4152-4159
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Ravi Kumar Yadav,R. Govindaraj Phys. Chem. Chem. Phys., 2020,22, 26876-26886
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H. V. Jain,D. Verthelyi,S. L. Beaucage RSC Adv., 2017,7, 42519-42528
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Yu-Nong Li,Liang-Nian He,Xian-Dong Lang,Xiao-Fang Liu,Shuai Zhang RSC Adv., 2014,4, 49995-50002
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Andre Prates Pereira,Tao Dong,Eric P. Knoshaug,Nick Nagle,Ryan Spiller,Bonnie Panczak,Christopher J. Chuck,Philip T. Pienkos Sustainable Energy Fuels, 2020,4, 3400-3408
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