Cas no 52986-52-4 (Benzaldehyde, 4-(2,2-dimethylpropyl)-)
52986-52-4 structure
Product Name:Benzaldehyde, 4-(2,2-dimethylpropyl)-
CAS No:52986-52-4
MF:C12H16O
MW:176.254843711853
CID:1580329
Update Time:2024-08-24
Benzaldehyde, 4-(2,2-dimethylpropyl)- Chemical and Physical Properties
Names and Identifiers
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- Benzaldehyde, 4-(2,2-dimethylpropyl)-
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- Inchi： 1S/C12H16O/c1-12(2,3)8-10-4-6-11(9-13)7-5-10/h4-7,9H,8H2,1-3H3
- InChI Key： CGXKLNLXGJBZBI-UHFFFAOYSA-N
- SMILES： C(=O)C1=CC=C(CC(C)(C)C)C=C1
Computed Properties
- Exact Mass: 176.12018
- Monoisotopic Mass: 176.12
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 1
- Heavy Atom Count: 13
- Rotatable Bond Count: 3
- Complexity: 159
- 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: 17.1A^2
Experimental Properties
- Density: 0.960±0.06 g/cm3(Predicted)
- Boiling Point: 262.8±9.0 °C(Predicted)
- PSA: 17.07
Benzaldehyde, 4-(2,2-dimethylpropyl)- Related Literature
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Dhamodaran Manikandan,S. Amirthapandian,I. S. Zhidkov,A. I. Kukharenko,S. O. Cholakh,Ramaswamy Murugan Phys. Chem. Chem. Phys., 2018,20, 6500-6514
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Kanjun Sun,Fengting Hua,Shuzhen Cui,Yanrong Zhu,Hui Peng,Guofu Ma RSC Adv., 2021,11, 37631-37642
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Hyejin Moon,Aaron R. Wheeler,Robin L. Garrell,Chang-Jin “CJ” Kim Lab Chip, 2006,6, 1213-1219
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Hamid Heydari,Mohammad B. Gholivand New J. Chem., 2017,41, 237-244
52986-52-4 (Benzaldehyde, 4-(2,2-dimethylpropyl)-) Related Products
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