Cas no 55352-37-9 ( )
structure
Product Name:
CAS No:55352-37-9
MF:C15H22O2
MW:234.333984851837
CID:943801
PubChem ID:349706
Update Time:2025-04-19
Chemical and Physical Properties
Names and Identifiers
-
- tert-butyl 2,3,5,6-tetramethylbenzoate
- AC1L8BAX
- NSC409547
- NSC-409547
- DTXSID90325279
- 55352-37-9
-
-
- Inchi： 1S/C15H22O2/c1-9-8-10(2)12(4)13(11(9)3)14(16)17-15(5,6)7/h8H,1-7H3
- InChI Key： YGWMVXQYLNKGDE-UHFFFAOYSA-N
- SMILES： O(C(C1C(C)=C(C)C=C(C)C=1C)=O)C(C)(C)C
Computed Properties
- Exact Mass: 234.16206
- Monoisotopic Mass: 234.162
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 2
- Heavy Atom Count: 17
- Rotatable Bond Count: 3
- Complexity: 263
- 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: 4.2
- Topological Polar Surface Area: 26.3?2
Experimental Properties
- Density: 0.968
- Boiling Point: 314.3°C at 760 mmHg
- Flash Point: 142°C
- Refractive Index: 1.5
- PSA: 26.3
- LogP: 3.87550
Related Literature
-
Hanie Hashtroudi,Ian D. R. Mackinnon J. Mater. Chem. C, 2020,8, 13108-13126
-
Weili Dai,Guangjun Wu,Michael Hunger Chem. Commun., 2015,51, 13779-13782
-
Joo Chuan Yeo,Kenry Lab Chip, 2016,16, 4082-4090
-
Erika A. Cobar,Paul R. Horn,Robert G. Bergman,Martin Head-Gordon Phys. Chem. Chem. Phys., 2012,14, 15328-15339
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