Cas no 498572-74-0 (2-heptanone，5-(hydroxymethyl))
2-heptanone，5-(hydroxymethyl) structure
Product Name:2-heptanone，5-(hydroxymethyl)
CAS No:498572-74-0
MF:C8H16O2
MW:144.211442947388
CID:932881
PubChem ID:45085730
Update Time:2025-04-19
2-heptanone，5-(hydroxymethyl) Chemical and Physical Properties
Names and Identifiers
-
- 2-heptanone,5-(hydroxymethyl)
- 5-(hydroxymethyl)heptan-2-one
- AKOS006326849
- SCHEMBL10066631
- 498572-74-0
- 2-HEPTANONE5-(HYDROXYMETHYL)
- 2-heptanone，5-(hydroxymethyl)
-
- Inchi： 1S/C8H16O2/c1-3-8(6-9)5-4-7(2)10/h8-9H,3-6H2,1-2H3
- InChI Key： RFPCIDAAZXTWAV-UHFFFAOYSA-N
- SMILES： OCC(CC)CCC(C)=O
Computed Properties
- Exact Mass: 144.11500
- 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: 5
- Complexity: 99.4
- 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
- Topological Polar Surface Area: 37.3A^2
- XLogP3: 0.7
Experimental Properties
- PSA: 37.30000
- LogP: 1.37410
2-heptanone，5-(hydroxymethyl) Related Literature
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Helga Garcia,Rui Ferreira,Marija Petkovic,Jamie L. Ferguson,Maria C. Leit?o,H. Q. Nimal Gunaratne,Luís Paulo N. Rebelo Green Chem., 2010,12, 367-369
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Shintaro Takata,Yoshihiro Miura Phys. Chem. Chem. Phys., 2014,16, 24784-24789
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Zhizhen Lai,Mo Zhang,Jinyu Zhou,Tianjing Chen,Dan Li,Xuejing Shen,Jia Liu,Jiang Zhou,Zhili Li Analyst, 2021,146, 4261-4267
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Qiyuan Wu,Shangmin Xiong,Peichuan Shen,Shen Zhao,Alexander Orlov Catal. Sci. Technol., 2015,5, 2059-2064
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Norihito Fukui,Keisuke Fujimoto,Hideki Yorimitsu,Atsuhiro Osuka Dalton Trans., 2017,46, 13322-13341
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