Cas no 64165-15-7 (Hexanoic acid, 5,5-dimethyl-2,4-dioxo-)
64165-15-7 structure
Product Name:Hexanoic acid, 5,5-dimethyl-2,4-dioxo-
CAS No:64165-15-7
MF:C8H12O4
MW:172.178483009338
CID:424830
PubChem ID:510862
Update Time:2025-04-19
Hexanoic acid, 5,5-dimethyl-2,4-dioxo- Chemical and Physical Properties
Names and Identifiers
-
- Hexanoic acid, 5,5-dimethyl-2,4-dioxo-
- 5,5-dimethyl-2,4-dioxohexanoic acid
- 5,5-Dimethyl-2,4-dioxo-hexanoic acid
- BDBM50137859
- CHEMBL178016
- 64165-15-7
- DTXSID80333520
- pivaloylpyruvic acid
- SCHEMBL98194
-
- Inchi： 1S/C8H12O4/c1-8(2,3)6(10)4-5(9)7(11)12/h4H2,1-3H3,(H,11,12)
- InChI Key： YTSZIESHCFAFLD-UHFFFAOYSA-N
- SMILES： O=C(CC(C(=O)O)=O)C(C)(C)C
Computed Properties
- Exact Mass: 172.07356
- Monoisotopic Mass: 172.07355886g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 4
- Heavy Atom Count: 12
- Rotatable Bond Count: 4
- Complexity: 222
- 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
- XLogP3: 0.9
- Topological Polar Surface Area: 71.4?2
Experimental Properties
- PSA: 71.44
Hexanoic acid, 5,5-dimethyl-2,4-dioxo- Related Literature
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Huabin Zhang,Shaowu Du CrystEngComm, 2014,16, 4059-4068
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Yang Xu,Min Wang,Donghui Wei,Rongqiang Tian,Zheng Duan,Fran?ois Mathey Dalton Trans., 2019,48, 5523-5526
-
P. K. Wawrzyniak,M. T. P. Beerepoot,H. J. M. de Groot,F. Buda Phys. Chem. Chem. Phys., 2011,13, 10270-10279
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Luis Miguel Azofra,Douglas R. MacFarlane,Chenghua Sun Chem. Commun., 2016,52, 3548-3551
-
Chongyang Zhu,Xiaojia Bian,Xin Jia,Ning Tang,Yongqiang Cheng Food Funct., 2020,11, 10635-10644
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