Cas no 46488-39-5 ( )
structure
Product Name:
CAS No:46488-39-5
MF:C13H17NO2
MW:219.279583692551
CID:930391
PubChem ID:225307
Update Time:2025-04-19
Chemical and Physical Properties
Names and Identifiers
-
- 2-butyl-3a,4,7,7a-tetrahydro-1h-4,7-methanoisoindole-1,3(2h)-dione
- AC1L5DXW
- AC1Q6KXU
- AG-J-40654
- AR-1D9845
- CTK4I9401
- NSC14525
- NSC-14525
- SCHEMBL11529889
- 46488-39-5
- DTXSID40279910
-
-
- Inchi： 1S/C13H17NO2/c1-2-3-6-14-12(15)10-8-4-5-9(7-8)11(10)13(14)16/h4-5,8-11H,2-3,6-7H2,1H3
- InChI Key： MYVFYVDFTPQNBY-UHFFFAOYSA-N
- SMILES： O=C1C2C3C=CC(C3)C2C(N1CCCC)=O
Computed Properties
- Exact Mass: 219.126
- Monoisotopic Mass: 219.126
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 2
- Heavy Atom Count: 16
- Rotatable Bond Count: 3
- Complexity: 344
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 4
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- XLogP3: 1.5
- Topological Polar Surface Area: 37.4?2
Experimental Properties
- Density: 1.17
- Boiling Point: 360.2°C at 760 mmHg
- Flash Point: 160.1°C
- Refractive Index: 1.549
- PSA: 37.38000
- LogP: 1.53150
Related Literature
-
Dhirendra K. Chaudhary,Pramendra Kumar,Lokendra Kumar RSC Adv., 2016,6, 94731-94738
-
Dan Yang,Yanping Zhou,Xianhong Rui,Jixin Zhu,Ziyang Lu,Eileen Fong,Qingyu Yan RSC Adv., 2013,3, 14960-14962
-
Liao Xiaoqing,Li Ruiyi,Li Zaijun,Sun Xiulan,Wang Zhouping,Liu Junkang New J. Chem., 2015,39, 5240-5248
-
Amandine Altmayer-Henzien,Valérie Declerck,David J. Aitken,Ewen Lescop,Denis Merlet,Jonathan Farjon Org. Biomol. Chem., 2013,11, 7611-7615
-
Dongjia Han,Bing Xue,Juan Du,Tomohiro Miyatake,Hitoshi Tamiaki,Xin Xing,Wei Yuan,Yanyan Li Phys. Chem. Chem. Phys., 2016,18, 24252-24260
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