Cas no 1401222-79-4 (methyl 4-((methoxycarbonyl)methyl)cyclohexanecarboxylate)
1401222-79-4 structure
Product Name:methyl 4-((methoxycarbonyl)methyl)cyclohexanecarboxylate
CAS No:1401222-79-4
MF:C11H18O4
MW:214.258224010468
CID:2126717
Update Time:2023-11-19
methyl 4-((methoxycarbonyl)methyl)cyclohexanecarboxylate Chemical and Physical Properties
Names and Identifiers
-
- methyl 4-((methoxycarbonyl)methyl)cyclohexanecarboxylate
- CID 121224320
- Cyclohexanecarboxylic acid, 4-[[(methoxycarbonyl)amino]methyl]-, methyl ester
-
- Inchi： 1S/C11H18O4/c1-14-10(12)7-8-3-5-9(6-4-8)11(13)15-2/h8-9H,3-7H2,1-2H3
- InChI Key： XRTQQNVIYPYKOP-UHFFFAOYSA-N
- SMILES： O(C)C(C1CCC(CC(=O)OC)CC1)=O
Computed Properties
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 4
- Heavy Atom Count: 15
- Rotatable Bond Count: 5
- Complexity: 229
- Topological Polar Surface Area: 52.6
Experimental Properties
- Density: 1.089±0.06 g/cm3(Predicted)
- Boiling Point: 331.5±15.0 °C(Predicted)
- pka: 12.55±0.46(Predicted)
methyl 4-((methoxycarbonyl)methyl)cyclohexanecarboxylate Related Literature
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Marcin Czapla,Jack Simons Phys. Chem. Chem. Phys., 2018,20, 21739-21745
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Shintaro Takata,Yoshihiro Miura Phys. Chem. Chem. Phys., 2014,16, 24784-24789
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Ross Harder,David C. Dunand,Ian McNulty Nanoscale, 2017,9, 5686-5693
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Gloria Belén Ramírez-Rodríguez,José Manuel Delgado-López,Jaime Gómez-Morales CrystEngComm, 2013,15, 2206-2212
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