Cas no 4221-74-3 (Benzoic acid, 3,5-bis(1,1-dimethylethyl)-4-hydroxy-, phenyl ester)
4221-74-3 structure
Product Name:Benzoic acid, 3,5-bis(1,1-dimethylethyl)-4-hydroxy-, phenyl ester
CAS No:4221-74-3
MF:C21H26O3
MW:326.429346561432
CID:324290
PubChem ID:20307845
Update Time:2025-04-19
Benzoic acid, 3,5-bis(1,1-dimethylethyl)-4-hydroxy-, phenyl ester Chemical and Physical Properties
Names and Identifiers
-
- Benzoic acid, 3,5-bis(1,1-dimethylethyl)-4-hydroxy-, phenyl ester
- phenyl 3,5-ditert-butyl-4-hydroxybenzoate
- DTXSID00604926
- SCHEMBL11729947
- Phenyl 3,5-di-tert-butyl-4-hydroxybenzoate
- 4221-74-3
-
- Inchi： 1S/C21H26O3/c1-20(2,3)16-12-14(13-17(18(16)22)21(4,5)6)19(23)24-15-10-8-7-9-11-15/h7-13,22H,1-6H3
- InChI Key： YUIFFNHNYKNVNQ-UHFFFAOYSA-N
- SMILES： OC1C(=CC(C(=O)OC2C=CC=CC=2)=CC=1C(C)(C)C)C(C)(C)C
Computed Properties
- Exact Mass: 326.18828
- Monoisotopic Mass: 326.18819469g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 3
- Heavy Atom Count: 24
- Rotatable Bond Count: 5
- Complexity: 399
- 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: 6.3
- Topological Polar Surface Area: 46.5?2
Experimental Properties
- PSA: 46.53
Benzoic acid, 3,5-bis(1,1-dimethylethyl)-4-hydroxy-, phenyl ester Related Literature
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Xiao Liu,Jun Xu,Yinyun Lv,Wenyu Wu,Weisheng Liu,Yu Tang Dalton Trans., 2013,42, 9840-9846
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Jingquan Liu,Huiyun Liu,Zhongfan Jia,Volga Bulmus,Thomas P. Davis Chem. Commun., 2008, 6582-6584
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Shivani Sharma,Chia-Ming Wu,Ranjit T. Koodali,N. Rajesh RSC Adv., 2016,6, 26668-26678
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4. An integrated chip for immunofluorescence and its application to analyze lysosomal storage disordersJie Shen,Ying Zhou,Tu Lu,Junya Peng,Zhixiang Lin,Yuhong Pang,Li Yu Lab Chip, 2012,12, 317-324
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Supaporn Sawadjoon,Joseph S. M. Samec Org. Biomol. Chem., 2011,9, 2548-2554
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