Cas no 5077-57-6 (2-Heptanone,6-hydroxy-6-methyl-)
5077-57-6 structure
Product Name:2-Heptanone,6-hydroxy-6-methyl-
2-Heptanone,6-hydroxy-6-methyl- Chemical and Physical Properties
Names and Identifiers
-
- 2-Heptanone,6-hydroxy-6-methyl-
- 6-hydroxy-6-methylheptan-2-one
- 5077-57-6
- SCHEMBL11236803
- UNII-DZ7EM846KL
- DZ7EM846KL
- DTXSID50198805
- 2-Heptanone, 6-hydroxy-6-methyl-
- 2-methyl-heptan-2-ol-6-one
- Q63392068
- NS00032142
- AKOS017514750
- 6-Hydroxy-6-methyl-2-heptanone
- BDKJAPPUGXLAHC-UHFFFAOYSA-N
- EINECS 225-789-0
-
- Inchi： 1S/C8H16O2/c1-7(9)5-4-6-8(2,3)10/h10H,4-6H2,1-3H3
- InChI Key： BDKJAPPUGXLAHC-UHFFFAOYSA-N
- SMILES： OC(C)(C)CCCC(C)=O
Computed Properties
- Exact Mass: 144.11508
- Monoisotopic Mass: 144.115
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 2
- Heavy Atom Count: 10
- Rotatable Bond Count: 4
- Complexity: 116
- 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: 37.3A^2
- XLogP3: 0.5
Experimental Properties
- Density: 0.928
- Boiling Point: 245.9°Cat760mmHg
- Flash Point: 101°C
- Refractive Index: 1.436
- PSA: 37.3
2-Heptanone,6-hydroxy-6-methyl- Related Literature
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Manickam Bakthadoss,Tadiparthi Thirupathi Reddy,Vishal Agarwal,Duddu S. Sharada Chem. Commun., 2022,58, 1406-1409
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Denis V. Korchagin,Elena A. Yureva,Alexander V. Akimov,Eugenii Ya. Misochko,Gennady V. Shilov,Artem D. Talantsev,Roman B. Morgunov,Alexander A. Shakin,Sergey M. Aldoshin,Boris S. Tsukerblat Dalton Trans., 2017,46, 7540-7548
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Christopher J. Harrison,Kyle J. Berean,Enrico Della Gaspera,Jian Zhen Ou,Richard B. Kaner,Kourosh Kalantar-zadeh,Torben Daeneke Nanoscale, 2016,8, 16276-16283
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Min Kim,Jae-Joon Lee,Tengling Ye,Panagiotis E. Keivanidis,Kilwon Cho J. Mater. Chem. C, 2020,8, 1686-1696
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