Cas no 5402-79-9 ( )
structure
Product Name:
Chemical and Physical Properties
Names and Identifiers
-
- 5,7,7-trimethyloctan-1-ol
- AC1L5BUN
- AC1Q7COR
- AG-J-21320
- AR-1G6286
- CTK1H3936
- NSC8559
- NSC-8559
- SCHEMBL10595159
- DTXSID70278633
- 5402-79-9
-
-
- Inchi： 1S/C11H24O/c1-10(7-5-6-8-12)9-11(2,3)4/h10,12H,5-9H2,1-4H3
- InChI Key： SYOHIEIRADPVNU-UHFFFAOYSA-N
- SMILES： OCCCCC(C)CC(C)(C)C
Computed Properties
- Exact Mass: 172.18282
- Monoisotopic Mass: 172.183
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 1
- Heavy Atom Count: 12
- Rotatable Bond Count: 6
- Complexity: 102
- 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
- XLogP3: 3.9
- Topological Polar Surface Area: 20.2?2
Experimental Properties
- Density: 0.828
- Boiling Point: 211.8°C at 760 mmHg
- Flash Point: 94.4°C
- Refractive Index: 1.436
- PSA: 20.23
- LogP: 3.22130
Related Literature
-
Zhiyan Chen,Nan Wu,Yaobing Wang,Bing Wang,Yingde Wang J. Mater. Chem. A, 2018,6, 516-526
-
Max Attwood,Hiroki Akutsu,Lee Martin,Toby J. Blundell,Pierre Le Maguere,Scott S. Turner Dalton Trans., 2021,50, 11843-11851
-
Partha Laskar,Christine Dufès Nanoscale Adv., 2021,3, 6007-6026
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Xinhuan Wang,Shuangfei Cai,Cui Qi Analyst, 2017,142, 2500-2506
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