Cas no 20717-19-5 (Benzoic acid,3-(1,1-dimethylpropyl)-2-hydroxy-6-methyl-)
20717-19-5 structure
Product Name:Benzoic acid,3-(1,1-dimethylpropyl)-2-hydroxy-6-methyl-
CAS No:20717-19-5
MF:C13H18O3
MW:222.280224323273
CID:286915
PubChem ID:30237
Update Time:2025-04-19
Benzoic acid,3-(1,1-dimethylpropyl)-2-hydroxy-6-methyl- Chemical and Physical Properties
Names and Identifiers
-
- Benzoic acid,3-(1,1-dimethylpropyl)-2-hydroxy-6-methyl-
- 2-hydroxy-6-methyl-3-(2-methylbutan-2-yl)benzoic acid
- 3-tert-Pentyl-2,6-cresotic acid
- 20717-19-5
- SCHEMBL9249361
- 2,6-CRESOTIC ACID, 3-tert-PENTYL-
- DTXSID40174779
- BRN 2845570
- 2-Methyl-5-tert-amylsalicylic acid
-
- Inchi： 1S/C13H18O3/c1-5-13(3,4)9-7-6-8(2)10(11(9)14)12(15)16/h6-7,14H,5H2,1-4H3,(H,15,16)
- InChI Key： GTCQVVDGRZVROE-UHFFFAOYSA-N
- SMILES： OC1C(C(=O)O)=C(C)C=CC=1C(C)(C)CC
Computed Properties
- Exact Mass: 222.12564
- Monoisotopic Mass: 222.125594
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 2
- Hydrogen Bond Acceptor Count: 3
- Heavy Atom Count: 16
- Rotatable Bond Count: 3
- Complexity: 260
- 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
- Topological Polar Surface Area: 57.5
- XLogP3: 4.2
Experimental Properties
- Density: 1.112
- Boiling Point: 334.5°C at 760 mmHg
- Flash Point: 170.3°C
- Refractive Index: 1.542
- PSA: 57.53
Benzoic acid,3-(1,1-dimethylpropyl)-2-hydroxy-6-methyl- Related Literature
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Ivor Lon?ari? Phys. Chem. Chem. Phys., 2015,17, 9436-9445
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Thi Thu Tram Nguyen,Thanh Binh Nguyen Org. Biomol. Chem., 2021,19, 6015-6020
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Erika A. Cobar,Paul R. Horn,Robert G. Bergman,Martin Head-Gordon Phys. Chem. Chem. Phys., 2012,14, 15328-15339
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Fereshteh Bayat Environ. Sci.: Nano, 2021,8, 367-389
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