Cas no 62003-85-4 (Heptanoic acid, 4-[[(1,1-dimethylethoxy)carbonyl]amino]-6-methyl-)
![Heptanoic acid, 4-[[(1,1-dimethylethoxy)carbonyl]amino]-6-methyl- structure](https://ossimg.kuujia.com/scimg/62500/62003-85-4x500.png)
62003-85-4 structure
Product Name:Heptanoic acid, 4-[[(1,1-dimethylethoxy)carbonyl]amino]-6-methyl-
CAS No:62003-85-4
MF:C13H25NO4
MW:259.341904401779
CID:1632629
Update Time:2024-08-30
Heptanoic acid, 4-[[(1,1-dimethylethoxy)carbonyl]amino]-6-methyl- Chemical and Physical Properties
Names and Identifiers
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- Heptanoic acid, 4-[[(1,1-dimethylethoxy)carbonyl]amino]-6-methyl-
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- Inchi： 1S/C13H25NO4/c1-9(2)8-10(6-7-11(15)16)14-12(17)18-13(3,4)5/h9-10H,6-8H2,1-5H3,(H,14,17)(H,15,16)
- InChI Key： ILHMTULQPDRVLS-UHFFFAOYSA-N
- SMILES： C(O)(=O)CCC(NC(OC(C)(C)C)=O)CC(C)C
Computed Properties
- Exact Mass: 259.17845
- Monoisotopic Mass: 259.178
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 2
- Hydrogen Bond Acceptor Count: 4
- Heavy Atom Count: 18
- Rotatable Bond Count: 8
- Complexity: 281
- 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
- Topological Polar Surface Area: 75.6A^2
Experimental Properties
- Density: 1.033±0.06 g/cm3(Predicted)
- Boiling Point: 396.6±25.0 °C(Predicted)
- PSA: 75.63
- pka: 4?+-.0.10(Predicted)
Heptanoic acid, 4-[[(1,1-dimethylethoxy)carbonyl]amino]-6-methyl- Related Literature
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Xiaotong Feng,Lei Bian,Jie Ma,Lei Zhou,Xiayan Wang,Guangsheng Guo,Qiaosheng Pu Chem. Commun., 2019,55, 3963-3966
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M. Zeiger,N. J?ckel,P. Strubel,L. Borchardt,R. Reinhold,W. Nickel,J. Eckert,V. Presser,S. Kaskel J. Mater. Chem. A, 2015,3, 17983-17990
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Long Deng,Qian Zou,Biao Liu,Wenhui Ye,Chengfei Zhuo,Li Chen,Ze-Yuan Deng,Ya-Wei Fan,Jing Li Food Funct., 2018,9, 4234-4245
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Sowmyalakshmi Venkataraman RSC Adv., 2015,5, 73807-73813
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Ross Harder,David C. Dunand,Ian McNulty Nanoscale, 2017,9, 5686-5693
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