Cas no 4253-64-9 (Octadecanoic acid,1-carboxyethyl ester)
4253-64-9 structure
Product Name:Octadecanoic acid,1-carboxyethyl ester
CAS No:4253-64-9
MF:C21H40O4
MW:356.539907455444
CID:330268
Update Time:2024-02-29
Octadecanoic acid,1-carboxyethyl ester Chemical and Physical Properties
Names and Identifiers
-
- Octadecanoic acid,1-carboxyethyl ester
- 1-carboxyethyl stearate
- 2-(octadecanoyloxy)propanoic acid
- 3-(octadecanoyloxy)propanoic acid
- 2-(Octadecanoyloxy)propionic acid
- 2-(Stearoyloxy)propionic acid
- 2-[(Octadecanoyl)oxy]propionic acid
- Octadecanoic acid 1-carboxyethyl ester
- Einecs 224-222-4
-
- Inchi： 1S/C21H40O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(22)25-19(2)21(23)24/h19H,3-18H2,1-2H3,(H,23,24)
- InChI Key： QMGGUIASDZZMHS-UHFFFAOYSA-N
- SMILES： C(OC(C(O)=O)C)(=O)CCCCCCCCCCCCCCCCC
Computed Properties
- Exact Mass: 356.2928
- Monoisotopic Mass: 356.293
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 4
- Heavy Atom Count: 25
- Rotatable Bond Count: 19
- Complexity: 328
- 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
Experimental Properties
- Density: 0.955
- Melting Point: 60-62 °C
- Boiling Point: 470.3°Cat760mmHg
- Flash Point: 149.9°C
- Refractive Index: 1.461
- PSA: 63.6
- pka: 2.71±0.10(Predicted)
Octadecanoic acid,1-carboxyethyl ester Related Literature
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Zhiyan Chen,Nan Wu,Yaobing Wang,Bing Wang,Yingde Wang J. Mater. Chem. A, 2018,6, 516-526
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Congyu Li,Wenfu Wang,Haiyan Wang,Guokai Yan,Weiyang Dong,Zhaosheng Chu,Huan Wang,Yang Chang RSC Adv., 2021,11, 26721-26731
-
Martin R. Ward,Gary W. Copeland,Andrew J. Alexander Chem. Commun., 2010,46, 7634-7636
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Goonay Yousefalizadeh,Shideh Ahmadi,Nicholas J. Mosey,Kevin G. Stamplecoskie Nanoscale, 2021,13, 242-252
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Shun-Ze Zhan,Mian Li,Xiao-Ping Zhou,Dan Li,Seik Weng Ng RSC Adv., 2011,1, 1457-1459
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