Cas no 309972-33-6 (2-Heptanone,3-hydroxy-4-methyl-)
309972-33-6 structure
Product Name:2-Heptanone,3-hydroxy-4-methyl-
CAS No:309972-33-6
MF:C8H16O2
MW:144.211442947388
CID:300647
Update Time:2024-01-27
2-Heptanone,3-hydroxy-4-methyl- Chemical and Physical Properties
Names and Identifiers
-
- 2-Heptanone,3-hydroxy-4-methyl-
- 2-Heptanone, 3-hydroxy-4-methyl- (9CI)
- 2-Heptanone, 3-hydroxy-4-methyl-
-
- Inchi： 1S/C8H16O2/c1-4-5-6(2)8(10)7(3)9/h6,8,10H,4-5H2,1-3H3
- InChI Key： BIUQEUDHRROKJH-UHFFFAOYSA-N
- SMILES： CC(=O)C(O)C(C)CCC
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: 110
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 2
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- Topological Polar Surface Area: 37.3A^2
Experimental Properties
- Density: 0.924±0.06 g/cm3(Predicted)
- Boiling Point: 184.9±8.0 °C(Predicted)
- PSA: 37.3
- pka: 13.02±0.20(Predicted)
2-Heptanone,3-hydroxy-4-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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Jacob S. Jordan,Evan R. Williams Analyst, 2021,146, 2617-2625
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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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Jonas Kind,Lukas Kaltschnee,Martin Leyendecker,Christina M. Thiele Chem. Commun., 2016,52, 12506-12509
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