Cas no 14826-58-5 (1,3-Butanedione,1-(hexahydro-2-oxo-1H-azepin-1-yl)-)
14826-58-5 structure
Product Name:1,3-Butanedione,1-(hexahydro-2-oxo-1H-azepin-1-yl)-
CAS No:14826-58-5
MF:C10H15NO3
MW:197.231003046036
CID:231007
PubChem ID:302061
Update Time:2025-04-19
1,3-Butanedione,1-(hexahydro-2-oxo-1H-azepin-1-yl)- Chemical and Physical Properties
Names and Identifiers
-
- 1,3-Butanedione,1-(hexahydro-2-oxo-1H-azepin-1-yl)-
- 1-(2-oxoazepan-1-yl)butane-1,3-dione
- 1-(1,3-dioxobutyl)hexahydro-2H-azepin-2-one
- 1-acetoacetyl-azepan-2-one
- AC1L6ZRI
- NSC183760
- DTXSID10306944
- NSC-183760
- 14826-58-5
-
- Inchi： 1S/C10H15NO3/c1-8(12)7-10(14)11-6-4-2-3-5-9(11)13/h2-7H2,1H3
- InChI Key： MEFTWYZNRUTABQ-UHFFFAOYSA-N
- SMILES： O=C1CCCCCN1C(CC(C)=O)=O
Computed Properties
- Exact Mass: 197.10525
- Monoisotopic Mass: 197.105
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 3
- Heavy Atom Count: 14
- Rotatable Bond Count: 2
- Complexity: 260
- 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: 0.9
- Topological Polar Surface Area: 54.4?2
Experimental Properties
- Density: 1.139
- Boiling Point: 348.8°Cat760mmHg
- Flash Point: 158.4°C
- Refractive Index: 1.487
- PSA: 54.45
- LogP: 0.83260
1,3-Butanedione,1-(hexahydro-2-oxo-1H-azepin-1-yl)- Related Literature
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Huabin Zhang,Shaowu Du CrystEngComm, 2014,16, 4059-4068
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Tanya Ostapenko,Peter J. Collings,Samuel N. Sprunt,J. T. Gleeson Soft Matter, 2013,9, 9487-9498
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Jieun Kim,Han-Saem Park,Tae-Hee Kim,Sung Yeol Kim,Hyun-Kon Song Phys. Chem. Chem. Phys., 2014,16, 5295-5300
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Eunhak Lim,Jiyoung Heo,Seong Keun Kim Nanoscale, 2019,11, 11369-11378
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Jing Chen,Yu Shao,Danzhen Li J. Mater. Chem. A, 2017,5, 937-941
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