Cas no 6946-66-3 (Cyclohexaneacetic acid,1-hydroxy-, 3-methylbutyl ester)
6946-66-3 structure
Product Name:Cyclohexaneacetic acid,1-hydroxy-, 3-methylbutyl ester
Cyclohexaneacetic acid,1-hydroxy-, 3-methylbutyl ester Chemical and Physical Properties
Names and Identifiers
-
- Cyclohexaneacetic acid,1-hydroxy-, 3-methylbutyl ester
- 3-methylbutyl 1-hydroxycyclohexaneacetate
- 3-methylbutyl 2-(1-hydroxycyclohexyl)acetate
- 3-methylbutyl(1-hydroxycyclohexyl)acetate
- AC1L3176
- AC1Q66J5
- AG-G-70424
- AR-1F4435
- CTK5D0013
- EINECS 230-109-0
- NSC57348
- UNII-7XVJ7M46AV
- 6946-66-3
- NSC-57348
- DTXSID50219625
- NSC 57348
- NS00036858
- Cyclohexaneacetic acid, 1-hydroxy-, 3-methylbutyl ester
- 7XVJ7M46AV
-
- Inchi： 1S/C13H24O3/c1-11(2)6-9-16-12(14)10-13(15)7-4-3-5-8-13/h11,15H,3-10H2,1-2H3
- InChI Key： YPZJKRRAQSWQCI-UHFFFAOYSA-N
- SMILES： OC1(CC(=O)OCCC(C)C)CCCCC1
Computed Properties
- Exact Mass: 228.17262
- Monoisotopic Mass: 228.173
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 3
- Heavy Atom Count: 16
- Rotatable Bond Count: 6
- Complexity: 217
- 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
- Topological Polar Surface Area: 46.5A^2
- XLogP3: 3.2
Experimental Properties
- Density: 1.011
- Boiling Point: 308.8°C at 760 mmHg
- Flash Point: 118.7°C
- Refractive Index: 1.473
- PSA: 46.53
- LogP: 2.66100
Cyclohexaneacetic acid,1-hydroxy-, 3-methylbutyl ester Related Literature
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Guang Xu,Wei Zhang,Ying Zhang,Xiaoxia Zhao,Ping Wen,Di Ma RSC Adv., 2018,8, 19353-19361
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Chao-Han Cheng,Wen-Zhen Wang,Shie-Ming Peng,I-Chia Chen Phys. Chem. Chem. Phys., 2017,19, 25471-25477
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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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Ziyang Deng,Changwei Chen,Sunliang Cui RSC Adv., 2016,6, 93753-93755
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