Cas no 63468-00-8 (propyl 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate)
63468-00-8 structure
Product Name:propyl 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate
CAS No:63468-00-8
MF:C8H16O4
MW:176.210243225098
CID:1659206
PubChem ID:113275
Update Time:2025-04-21
propyl 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate Chemical and Physical Properties
Names and Identifiers
-
- propyl 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate
- propanoic acid, 3-hydroxy-2-(hydroxymethyl)-2-methyl-, propyl ester
- Propyl 2,2-di(hydroxymethyl)propionate
- 3-Hydroxy-2-(hydroxymethyl)-2-methylpropanoic acid propyl ester
- 63468-00-8
- DTXSID9069891
- SCHEMBL9870240
- DB-315444
- WKKSVSCQYZLNJY-UHFFFAOYSA-N
-
- Inchi： 1S/C8H16O4/c1-3-4-12-7(11)8(2,5-9)6-10/h9-10H,3-6H2,1-2H3
- InChI Key： WKKSVSCQYZLNJY-UHFFFAOYSA-N
- SMILES： O(CCC)C(C(C)(CO)CO)=O
Computed Properties
- Exact Mass: 176.10488
- Monoisotopic Mass: 176.10485899g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 2
- Hydrogen Bond Acceptor Count: 4
- Heavy Atom Count: 12
- Rotatable Bond Count: 6
- Complexity: 140
- 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
- Topological Polar Surface Area: 66.8?2
Experimental Properties
- PSA: 66.76
propyl 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate Related Literature
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Yu-Nong Li,Liang-Nian He,Xian-Dong Lang,Xiao-Fang Liu,Shuai Zhang RSC Adv., 2014,4, 49995-50002
-
Yang Xu,Min Wang,Donghui Wei,Rongqiang Tian,Zheng Duan,Fran?ois Mathey Dalton Trans., 2019,48, 5523-5526
-
Jingquan Liu,Huiyun Liu,Zhongfan Jia,Volga Bulmus,Thomas P. Davis Chem. Commun., 2008, 6582-6584
-
Jing Chen,Yu Shao,Danzhen Li J. Mater. Chem. A, 2017,5, 937-941
-
Teresita Carrillo-Hernández,Philippe Schaeffer,Pierre Albrecht Chem. Commun., 2001, 1976-1977
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