Cas no 92279-83-9 (Benzoic acid, 4-(1,1-dimethylethyl)-, 1,1-dimethylethyl ester)
92279-83-9 structure
Product Name:Benzoic acid, 4-(1,1-dimethylethyl)-, 1,1-dimethylethyl ester
CAS No:92279-83-9
MF:C15H22O2
MW:234.333984851837
CID:739159
Update Time:2023-08-03
Benzoic acid, 4-(1,1-dimethylethyl)-, 1,1-dimethylethyl ester Chemical and Physical Properties
Names and Identifiers
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- Benzoic acid, 4-(1,1-dimethylethyl)-, 1,1-dimethylethyl ester
- tert-butyl 4-tert-butylbenzoate
- 4-tert-Butylbenzoic acid tert-butyl ester
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- Inchi： 1S/C15H22O2/c1-14(2,3)12-9-7-11(8-10-12)13(16)17-15(4,5)6/h7-10H,1-6H3
- InChI Key： CWCYOZJGIQEEKW-UHFFFAOYSA-N
- SMILES： O(C(C1C=CC(=CC=1)C(C)(C)C)=O)C(C)(C)C
Computed Properties
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 2
- Heavy Atom Count: 17
- Rotatable Bond Count: 4
- Complexity: 260
- XLogP3: 5.2
- Topological Polar Surface Area: 26.3
Benzoic acid, 4-(1,1-dimethylethyl)-, 1,1-dimethylethyl ester Related Literature
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Xing Zhao,Lu Bai,Rui-Ying Bao,Zheng-Ying Liu,Ming-Bo Yang,Wei Yang RSC Adv., 2017,7, 46297-46305
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Olga Guselnikova,Gérard Audran,Jean-Patrick Joly,Andrii Trelin,Evgeny V. Tretyakov,Vaclav Svorcik,Oleksiy Lyutakov,Sylvain R. A. Marque Chem. Sci., 2021,12, 4154-4161
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Matthew J. Gaunt,Jinquan Yu,Jonathan B. Spencer Chem. Commun., 2001, 1844-1845
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Ivor Lon?ari? Phys. Chem. Chem. Phys., 2015,17, 9436-9445
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A. B. F. da Silva,K. Capelle Phys. Chem. Chem. Phys., 2009,11, 4564-4569
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