Cas no 21197-51-3 (6-tert-butyloctahydrocoumarin)
6-tert-butyloctahydrocoumarin structure
Product Name:6-tert-butyloctahydrocoumarin
CAS No:21197-51-3
MF:C13H22O2
MW:210.312584400177
CID:911303
PubChem ID:89466
Update Time:2025-04-19
6-tert-butyloctahydrocoumarin Chemical and Physical Properties
Names and Identifiers
-
- 6-tert-butyloctahydrocoumarin
- 6-tert-butyl-3,4,4a,5,6,7,8,8a-octahydrochromen-2-one
- 6-tert-butyloctahydro-2H-chromen-2-one
- 6-(tert-Butyl)octahydro-2H-chromen-2-one
- NS00051780
- IPKVISRDFCIXEA-UHFFFAOYSA-N
- 6-tert-Butyloctahydro-2H-1-benzopyran-2-one
- 21197-51-3
- DTXSID80943527
- EINECS 244-265-2
-
- Inchi： 1S/C13H22O2/c1-13(2,3)10-5-6-11-9(8-10)4-7-12(14)15-11/h9-11H,4-8H2,1-3H3
- InChI Key： IPKVISRDFCIXEA-UHFFFAOYSA-N
- SMILES： O1C(CCC2C1CCC(C(C)(C)C)C2)=O
Computed Properties
- Exact Mass: 210.16206
- Monoisotopic Mass: 210.161979940g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 2
- Heavy Atom Count: 15
- Rotatable Bond Count: 1
- Complexity: 252
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 3
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- XLogP3: 3.3
- Topological Polar Surface Area: 26.3?2
Experimental Properties
- PSA: 26.3
6-tert-butyloctahydrocoumarin Related Literature
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Eunju Nam,Jiyeon Han,Sunhee Choi,Mi Hee Lim Chem. Commun., 2021,57, 7637-7640
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Kay S. McMillan,Anthony G. McCluskey,Annette Sorensen,Marie Boyd,Michele Zagnoni Analyst, 2016,141, 100-110
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Vishwesh Venkatraman,Marco Foscato,Vidar R. Jensen,Bj?rn K?re Alsberg J. Mater. Chem. A, 2015,3, 9851-9860
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Guiying Zhang,Maosheng Cheng,Yanni Li,Keliang Liu,Lifeng Cai Chem. Commun., 2013,49, 11086-11088
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Tengfei Yu,Yuehan Wu,Wei Li,Bin Li RSC Adv., 2014,4, 34134-34143
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