Cas no 126624-27-9 (1,3-Cyclopentanedione,4-hexyl- (9CI))
126624-27-9 structure
Product Name:1,3-Cyclopentanedione,4-hexyl- (9CI)
CAS No:126624-27-9
MF:C11H18O2
MW:182.259423732758
CID:144947
PubChem ID:14391671
Update Time:2025-04-19
1,3-Cyclopentanedione,4-hexyl- (9CI) Chemical and Physical Properties
Names and Identifiers
-
- 1,3-Cyclopentanedione,4-hexyl- (9CI)
- 4-Hexyl-1,3-cyclopentanedione
- Tsibulin 2
- Tsibulin 2d
- 4-Hexylcyclopentane-1,3-dione
- SCHEMBL2813595
- 126624-27-9
- 5-hexyl-cyclopenta-1,3-dione
- 1,3-Cyclopentanedione, 4-hexyl-
- CHEBI:195885
- DTXSID701304583
-
- Inchi： 1S/C11H18O2/c1-2-3-4-5-6-9-7-10(12)8-11(9)13/h9H,2-8H2,1H3
- InChI Key： XVMHOOYMJFUEQW-UHFFFAOYSA-N
- SMILES： O=C1CC(CC1CCCCCC)=O
Computed Properties
- Exact Mass: 272.08309
- Monoisotopic Mass: 182.130679813g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 2
- Heavy Atom Count: 13
- Rotatable Bond Count: 5
- Complexity: 196
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 1
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- XLogP3: 2.7
- Topological Polar Surface Area: 34.1?2
Experimental Properties
- PSA: 52.54
1,3-Cyclopentanedione,4-hexyl- (9CI) Related Literature
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Yaqing Liu,Jiangtao Ren,Jing Li,Jiyang Liu,Erkang Wang Chem. Commun., 2012,48, 802-804
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Marta Liras,Isabel Quijada-Garrido,Marta Palacios-Cuesta,Sonia Mu?oz-Durieux,Olga García Polym. Chem., 2014,5, 433-442
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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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Bo Cao,Yin Wei Chem. Commun., 2018,54, 2870-2873
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