Cas no 66794-07-8 (1-Hexanol,2-ethyl-5-methyl-)
1-Hexanol,2-ethyl-5-methyl- structure
Product Name:1-Hexanol,2-ethyl-5-methyl-
1-Hexanol,2-ethyl-5-methyl- Chemical and Physical Properties
Names and Identifiers
-
- 1-Hexanol,2-ethyl-5-methyl-
- 2-ethyl-5-methylhexan-1-ol
- 5-METHYL-2-ETHYL-1-HEXANOL
- AC1L5JGV
- AC1Q7BK7
- CTK5C5243
- NCIOpen2_000460
- NSC71556
- DTXSID60290864
- SCHEMBL7705881
- AKOS015402044
- NSC-71556
- 1-Hexanol, 2-ethyl-5-methyl-
- 66794-07-8
-
- Inchi： 1S/C9H20O/c1-4-9(7-10)6-5-8(2)3/h8-10H,4-7H2,1-3H3
- InChI Key： KVJOUCNJVQBRAO-UHFFFAOYSA-N
- SMILES： OCC(CC)CCC(C)C
Computed Properties
- Exact Mass: 144.1515
- Monoisotopic Mass: 144.151
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 1
- Heavy Atom Count: 10
- Rotatable Bond Count: 5
- Complexity: 69.1
- 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: 2.9
- Topological Polar Surface Area: 20.2?2
Experimental Properties
- Density: 0.822
- Boiling Point: 189.1°Cat760mmHg
- Flash Point: 76.3°C
- Refractive Index: 1.428
- PSA: 20.23
- LogP: 2.44110
1-Hexanol,2-ethyl-5-methyl- Related Literature
-
Chao-Han Cheng,Wen-Zhen Wang,Shie-Ming Peng,I-Chia Chen Phys. Chem. Chem. Phys., 2017,19, 25471-25477
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Jason Y. C. Lim,Yong Yu,Guorui Jin,Kai Li,Yi Lu,Jianping Xie Nanoscale Adv., 2020,2, 3921-3932
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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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Gloria Belén Ramírez-Rodríguez,José Manuel Delgado-López,Jaime Gómez-Morales CrystEngComm, 2013,15, 2206-2212
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