Cas no 819883-44-8 (Octanoic acid, 8-bromo-, 12-hydroxydodecyl ester)
819883-44-8 structure
Product Name:Octanoic acid, 8-bromo-, 12-hydroxydodecyl ester
CAS No:819883-44-8
MF:C20H39BrO3
MW:407.425866365433
CID:701774
PubChem ID:71420600
Update Time:2025-04-19
Octanoic acid, 8-bromo-, 12-hydroxydodecyl ester Chemical and Physical Properties
Names and Identifiers
-
- Octanoic acid, 8-bromo-, 12-hydroxydodecyl ester
- 12-hydroxydodecyl 8-bromooctanoate
- 819883-44-8
- DTXSID90839785
-
- Inchi： 1S/C20H39BrO3/c21-17-13-9-7-8-12-16-20(23)24-19-15-11-6-4-2-1-3-5-10-14-18-22/h22H,1-19H2
- InChI Key： IQACGBRFWGOATL-UHFFFAOYSA-N
- SMILES： BrCCCCCCCC(=O)OCCCCCCCCCCCCO
Computed Properties
- Exact Mass: 406.20826g/mol
- Monoisotopic Mass: 406.20826g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 3
- Heavy Atom Count: 24
- Rotatable Bond Count: 20
- Complexity: 259
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- XLogP3: 7
- Topological Polar Surface Area: 46.5?2
Octanoic acid, 8-bromo-, 12-hydroxydodecyl ester Related Literature
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Chung-Sung Yang,Mong-Shian Shih,Fang-Yi Chang New J. Chem., 2006,30, 729-735
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Gang Pan,Yi-jie Bao,Jie Xu,Tao Liu,Cheng Liu,Yan-yan Qiu,Xiao-jing Shi,Hui Yu,Ting-ting Jia,Xia Yuan,Ze-ting Yuan,Yi-jun Cao RSC Adv., 2016,6, 42109-42119
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Partha Laskar,Christine Dufès Nanoscale Adv., 2021,3, 6007-6026
-
Yaling Zhang,Chunhui Dai,Shiwei Zhou,Bin Liu Chem. Commun., 2018,54, 10092-10095
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Erika A. Cobar,Paul R. Horn,Robert G. Bergman,Martin Head-Gordon Phys. Chem. Chem. Phys., 2012,14, 15328-15339
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