Cas no 17206-85-8 (Pentanoic acid, 3-hydroxy-4-methyl-3-(1-methylethyl)-, ethyl ester)
17206-85-8 structure
Product Name:Pentanoic acid, 3-hydroxy-4-methyl-3-(1-methylethyl)-, ethyl ester
CAS No:17206-85-8
MF:C11H22O3
MW:202.290584087372
CID:1354085
PubChem ID:12388966
Update Time:2025-04-20
Pentanoic acid, 3-hydroxy-4-methyl-3-(1-methylethyl)-, ethyl ester Chemical and Physical Properties
Names and Identifiers
-
- Pentanoic acid, 3-hydroxy-4-methyl-3-(1-methylethyl)-, ethyl ester
- 17206-85-8
- SCHEMBL9855274
- DB-124826
- ethyl 3-hydroxy-3-isopropyl-4-methylpentanoate
-
- Inchi： 1S/C11H22O3/c1-6-14-10(12)7-11(13,8(2)3)9(4)5/h8-9,13H,6-7H2,1-5H3
- InChI Key： WEDXCAZFGKALNE-UHFFFAOYSA-N
- SMILES： OC(CC(=O)OCC)(C(C)C)C(C)C
Computed Properties
- Exact Mass: 202.15689456g/mol
- Monoisotopic Mass: 202.15689456g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 3
- Heavy Atom Count: 14
- Rotatable Bond Count: 6
- Complexity: 177
- 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: 2.3
- Topological Polar Surface Area: 46.5?2
Pentanoic acid, 3-hydroxy-4-methyl-3-(1-methylethyl)-, ethyl ester Related Literature
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Kanjun Sun,Fengting Hua,Shuzhen Cui,Yanrong Zhu,Hui Peng,Guofu Ma RSC Adv., 2021,11, 37631-37642
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Benjamin Gabriel Poulson,Kacper Szczepski,Joanna Izabela Lachowicz,Lukasz Jaremko,Abdul-Hamid Emwas,Mariusz Jaremko RSC Adv., 2020,10, 215-227
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Jieun Kim,Han-Saem Park,Tae-Hee Kim,Sung Yeol Kim,Hyun-Kon Song Phys. Chem. Chem. Phys., 2014,16, 5295-5300
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Philipp Traber,Stephan Kupfer,Stefanie Gr?fe,Isabelle Baussanne,Martine Demeunynck,Jean-Marie Mouesca,Serge Gambarelli,Vincent Artero,Murielle Chavarot-Kerlidou Chem. Sci., 2018,9, 4152-4159
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