Cas no 5222-56-0 ( )
structure
Product Name:
CAS No:5222-56-0
MF:C13H22O4
MW:242.311384677887
CID:936599
PubChem ID:272780
Update Time:2025-04-19
Chemical and Physical Properties
Names and Identifiers
-
- diethyl 2-methylcyclohexane-1,1-dicarboxylate
- AC1L6S9Z
- AC1Q6499
- AG-J-43658
- AR-1I4454
- CTK4J5627
- NSC117483
- NSC-117483
- SureCN2357465
- DTXSID20297713
- 5222-56-0
- NSC 117483
- SCHEMBL2357465
-
-
- Inchi： 1S/C13H22O4/c1-4-16-11(14)13(12(15)17-5-2)9-7-6-8-10(13)3/h10H,4-9H2,1-3H3
- InChI Key： MGCXPTONXMVEMP-UHFFFAOYSA-N
- SMILES： O(CC)C(C1(C(=O)OCC)CCCCC1C)=O
Computed Properties
- Exact Mass: 242.15186
- Monoisotopic Mass: 242.152
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 4
- Heavy Atom Count: 17
- Rotatable Bond Count: 6
- Complexity: 267
- 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: 3.3
- Topological Polar Surface Area: 52.6?2
Experimental Properties
- Density: 1.039
- Boiling Point: 278.5°C at 760 mmHg
- Flash Point: 125.4°C
- Refractive Index: 1.456
- PSA: 52.6
- LogP: 2.30910
Related Literature
-
Yang Xu,Min Wang,Donghui Wei,Rongqiang Tian,Zheng Duan,Fran?ois Mathey Dalton Trans., 2019,48, 5523-5526
-
Raktani Bikshapathi,Sai Prathima Parvathaneni,Vaidya Jayathirtha Rao Green Chem., 2017,19, 4446-4450
-
Lei Yang,Yuan Zeng,Haibo Wu,Chunwu Zhou,Lei Tao J. Mater. Chem. B, 2020,8, 1383-1388
-
Priyambada Nayak,Tanmaya Badapanda,Anil Kumar Singh,Simanchalo Panigrahi RSC Adv., 2017,7, 16319-16331
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