Cas no 5452-85-7 ( )
structure
Product Name:
CAS No:5452-85-7
MF:C13H21NO2
MW:223.31134390831
CID:941738
PubChem ID:227425
Update Time:2025-04-19
Chemical and Physical Properties
Names and Identifiers
-
- ethyl 2-cyano-2-(4-methylcycloheptyl)acetate
- AC1L5FHH
- AC1Q4QKD
- AG-J-43220
- AR-1I9678
- CTK5A1463
- ethyl cyano(4-methylcycloheptyl)acetate
- NSC18998
- NSC-18998
- 5452-85-7
- DTXSID50280895
-
-
- Inchi： 1S/C13H21NO2/c1-3-16-13(15)12(9-14)11-6-4-5-10(2)7-8-11/h10-12H,3-8H2,1-2H3
- InChI Key： MLKBVLYMGYYCCS-UHFFFAOYSA-N
- SMILES： O(CC)C(C(C#N)C1CCCC(C)CC1)=O
Computed Properties
- Exact Mass: 223.15733
- Monoisotopic Mass: 223.157
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 3
- Heavy Atom Count: 16
- Rotatable Bond Count: 4
- Complexity: 279
- 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: 3.9
- Topological Polar Surface Area: 50.1?2
Experimental Properties
- Density: 0.987
- Boiling Point: 333.3°C at 760 mmHg
- Flash Point: 157.4°C
- Refractive Index: 1.458
- PSA: 50.09
- LogP: 2.90568
Related Literature
-
Bo Cao,Yin Wei Chem. Commun., 2018,54, 2870-2873
-
Sandip Gangadhar Balwe,Yeon Tae Jeong Org. Biomol. Chem., 2018,16, 1287-1296
-
Chongyang Zhu,Xiaojia Bian,Xin Jia,Ning Tang,Yongqiang Cheng Food Funct., 2020,11, 10635-10644
-
Lei Yang,Yuan Zeng,Haibo Wu,Chunwu Zhou,Lei Tao J. Mater. Chem. B, 2020,8, 1383-1388
-
Zhonghua Xiang,Chuanqi Fang,Sanhua Leng,Dapeng Cao J. Mater. Chem. A, 2014,2, 7662-7665
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