Cas no 5457-66-9 (Octanoic acid,1,1-dimethylethyl ester)
5457-66-9 structure
Product Name:Octanoic acid,1,1-dimethylethyl ester
Octanoic acid,1,1-dimethylethyl ester Chemical and Physical Properties
Names and Identifiers
-
- Octanoic acid,1,1-dimethylethyl ester
- tert-butyl octanoate
- Octanoic acid, t-butyl ester
- Octanoic acid, 1,1-dimethylethyl ester
- tert-Butyl octanoate #
- AI3-31004
- 5457-66-9
- octanoic acid tert-butyl ester
- t-butyl octanoate
- Octanoic acid-tert butyl ester
- DTXSID90202995
- AKOS013211228
- NSC-23944
- SCHEMBL3823631
- Octanoic acid, tert-butyl ester
- NSC 23944
- NS00033132
- BRHAUGJKIFZHDU-UHFFFAOYSA-N
- NSC23944
- EINECS 226-717-0
- Octanoic acid,1-dimethylethyl ester
-
- Inchi： 1S/C12H24O2/c1-5-6-7-8-9-10-11(13)14-12(2,3)4/h5-10H2,1-4H3
- InChI Key： BRHAUGJKIFZHDU-UHFFFAOYSA-N
- SMILES： O(C(CCCCCCC)=O)C(C)(C)C
Computed Properties
- Exact Mass: 200.17772
- Monoisotopic Mass: 200.177630004g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 2
- Heavy Atom Count: 14
- Rotatable Bond Count: 8
- Complexity: 156
- 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: 4.1
- Topological Polar Surface Area: 26.3?2
Experimental Properties
- PSA: 26.3
Octanoic acid,1,1-dimethylethyl ester Related Literature
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Qiyuan Wu,Shangmin Xiong,Peichuan Shen,Shen Zhao,Alexander Orlov Catal. Sci. Technol., 2015,5, 2059-2064
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Liao Xiaoqing,Li Ruiyi,Li Zaijun,Sun Xiulan,Wang Zhouping,Liu Junkang New J. Chem., 2015,39, 5240-5248
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Ziyang Deng,Changwei Chen,Sunliang Cui RSC Adv., 2016,6, 93753-93755
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Eléonore Resongles,Corinne Casiot,Fran?oise Elbaz-Poulichet,Rémi Freydier,Odile Bruneel,Christine Piot,Sophie Delpoux,Aurélie Volant,Angélique Desoeuvre Environ. Sci.: Processes Impacts, 2013,15, 1536-1544
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Matthew J. Gaunt,Jinquan Yu,Jonathan B. Spencer Chem. Commun., 2001, 1844-1845
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