Cas no 3682-91-5 (4-Heptanone,2,6-dihydroxy-2,6-dimethyl-)
3682-91-5 structure
Product Name:4-Heptanone,2,6-dihydroxy-2,6-dimethyl-
4-Heptanone,2,6-dihydroxy-2,6-dimethyl- Chemical and Physical Properties
Names and Identifiers
-
- 4-Heptanone,2,6-dihydroxy-2,6-dimethyl-
- triacetone dialcohol
- 2,6-DIHYDROXY-2,6-DIMETHYL-HEPTAN-4-ONE
- 2,6-dihydroxy-2,6-dimethylheptan-4-one
- EINECS 222-968-5
- 2,6-Dihydroxy-2,6-dimethyl-4-heptanone
- MFCD00046578
- 4-Heptanone, 2,6-dihydroxy-2,6-dimethyl-
- SCHEMBL3673428
- NS00030106
- DTXSID2063133
- Triacetone alcohol
- QQA5MG626B
- 3682-91-5
- AKOS006272918
-
- Inchi： 1S/C9H18O3/c1-8(2,11)5-7(10)6-9(3,4)12/h11-12H,5-6H2,1-4H3
- InChI Key： GSKOWRJEBKQTKZ-UHFFFAOYSA-N
- SMILES： OC(C)(C)CC(CC(C)(C)O)=O
Computed Properties
- Exact Mass: 174.12564
- Monoisotopic Mass: 174.126
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 2
- Hydrogen Bond Acceptor Count: 3
- Heavy Atom Count: 12
- Rotatable Bond Count: 4
- Complexity: 153
- 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: 57.5A^2
- XLogP3: -0.3
Experimental Properties
- Density: 1.0069 (rough estimate)
- Melting Point: 57.25°C
- Boiling Point: 245.22°C (rough estimate)
- Flash Point: 144°C
- Refractive Index: 1.4300 (estimate)
- PSA: 57.53
4-Heptanone,2,6-dihydroxy-2,6-dimethyl- Related Literature
-
Pei-Yi Liu,Li-Na Cui,Lei Yang,Xian-Ping Shu,Qin-Yu Zhu,Jie Dai Chem. Commun. 2019 55 12360
-
Sergio Cabani,Norberto Ceccanti J. Chem. Soc. B 1966 77
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