Cas no 101396-14-9 (1,2,3-Propanetricarboxylic acid, 2-hydroxy-, 1,2-bis(1-methylethyl) ester)
101396-14-9 structure
Product Name:1,2,3-Propanetricarboxylic acid, 2-hydroxy-, 1,2-bis(1-methylethyl) ester
CAS No:101396-14-9
MF:C12H20O7
MW:276.283004760742
CID:97587
PubChem ID:20090098
Update Time:2025-04-18
1,2,3-Propanetricarboxylic acid, 2-hydroxy-, 1,2-bis(1-methylethyl) ester Chemical and Physical Properties
Names and Identifiers
-
- 1,2,3-Propanetricarboxylic acid, 2-hydroxy-, 1,2-bis(1-methylethyl) ester
- 3-hydroxy-5-oxo-5-propan-2-yloxy-3-propan-2-yloxycarbonylpentanoate
- 101396-14-9
- WSL2233X3J
- Q27292807
- SCHEMBL5485278
- UNII-WSL2233X3J
- 1,2-Diisopropyl citrate
-
- Inchi： 1S/C12H20O7/c1-7(2)18-10(15)6-12(17,5-9(13)14)11(16)19-8(3)4/h7-8,17H,5-6H2,1-4H3,(H,13,14)
- InChI Key： VESPYRAOFXGNOV-UHFFFAOYSA-N
- SMILES： OC(C(=O)OC(C)C)(CC(=O)O)CC(=O)OC(C)C
Computed Properties
- Exact Mass: 276.1209
- Monoisotopic Mass: 276.12090297g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 2
- Hydrogen Bond Acceptor Count: 7
- Heavy Atom Count: 19
- Rotatable Bond Count: 9
- Complexity: 348
- 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
- XLogP3: 0.2
- Topological Polar Surface Area: 110?2
Experimental Properties
- PSA: 112.96
1,2,3-Propanetricarboxylic acid, 2-hydroxy-, 1,2-bis(1-methylethyl) ester Related Literature
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Aloke Das,K. K. Mahato,Chayan K. Nandi,Tapas Chakraborty,Shridhar R. Gadre,Nikhil A. Gokhale Phys. Chem. Chem. Phys., 2002,4, 2162-2168
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Craig A. Kelly,David R. Rosseinsky Phys. Chem. Chem. Phys., 2001,3, 2086-2090
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Marcin Czapla,Jack Simons Phys. Chem. Chem. Phys., 2018,20, 21739-21745
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Zhixia Liu,Tingjian Chen,Floyd E. Romesberg Chem. Sci., 2017,8, 8179-8182
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Denis V. Korchagin,Elena A. Yureva,Alexander V. Akimov,Eugenii Ya. Misochko,Gennady V. Shilov,Artem D. Talantsev,Roman B. Morgunov,Alexander A. Shakin,Sergey M. Aldoshin,Boris S. Tsukerblat Dalton Trans., 2017,46, 7540-7548
101396-14-9 (1,2,3-Propanetricarboxylic acid, 2-hydroxy-, 1,2-bis(1-methylethyl) ester) Related Products
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