Cas no 85508-25-4 (Butanoic acid,3-hydroxy-2,2-dimethylhexyl ester)
85508-25-4 structure
Product Name:Butanoic acid,3-hydroxy-2,2-dimethylhexyl ester
CAS No:85508-25-4
MF:C12H24O3
MW:216.317164421082
CID:723029
Update Time:2024-01-31
Butanoic acid,3-hydroxy-2,2-dimethylhexyl ester Chemical and Physical Properties
Names and Identifiers
-
- Butanoic acid,3-hydroxy-2,2-dimethylhexyl ester
- (3-hydroxy-2,2-dimethylhexyl) butanoate
- 3-hydroxy-2,2-dimethylhexyl butyrate
- Butanoic acid 3-hydroxy-2,2-dimethylhexyl ester
- Einecs 287-450-3
-
- Inchi： 1S/C12H24O3/c1-5-7-10(13)12(3,4)9-15-11(14)8-6-2/h10,13H,5-9H2,1-4H3
- InChI Key： MILAEHMPRCLZIF-UHFFFAOYSA-N
- SMILES： C(OCC(C)(C)C(O)CCC)(=O)CCC
Computed Properties
- Exact Mass: 216.172545
- Monoisotopic Mass: 216.172545
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 3
- Heavy Atom Count: 15
- Rotatable Bond Count: 8
- Complexity: 187
- 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: 46.5
Experimental Properties
- Density: 0.948
- Boiling Point: 300.7°C at 760 mmHg
- Flash Point: 114.9°C
- Refractive Index: 1.446
Butanoic acid,3-hydroxy-2,2-dimethylhexyl ester Related Literature
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Xixi Li,Nanwei Zhu,Ruohan Li,Qinpu Zhang Anal. Methods, 2020,12, 3376-3381
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Huifang Yang,Haoran Guo,Peidong Fan,Xinpan Li,Wenlu Ren,Rui Song Nanoscale, 2020,12, 7024-7034
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Huabin Zhang,Shaowu Du CrystEngComm, 2014,16, 4059-4068
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