Cas no 532966-06-6 (Benzaldehyde, 4-butyl-2-hydroxy-)
532966-06-6 structure
Product Name:Benzaldehyde, 4-butyl-2-hydroxy-
CAS No:532966-06-6
MF:C11H14O2
MW:178.227663516998
CID:1581720
Update Time:2024-08-24
Benzaldehyde, 4-butyl-2-hydroxy- Chemical and Physical Properties
Names and Identifiers
-
- Benzaldehyde, 4-butyl-2-hydroxy-
- 4-butyl-2-hydroxybenzaldehyde
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- Inchi： 1S/C11H14O2/c1-2-3-4-9-5-6-10(8-12)11(13)7-9/h5-8,13H,2-4H2,1H3
- InChI Key： LIEUCMPDXHTPIQ-UHFFFAOYSA-N
- SMILES： C(=O)C1=CC=C(CCCC)C=C1O
Computed Properties
- Exact Mass: 178.09942
- Monoisotopic Mass: 178.099
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 2
- Heavy Atom Count: 13
- Rotatable Bond Count: 4
- Complexity: 156
- 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: 3.3
- Topological Polar Surface Area: 37.3A^2
Experimental Properties
- Density: 1.077±0.06 g/cm3(Predicted)
- Boiling Point: 280.6±20.0 °C(Predicted)
- PSA: 37.3
- pka: 8.28±0.10(Predicted)
Benzaldehyde, 4-butyl-2-hydroxy- Related Literature
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Huifang Yang,Haoran Guo,Peidong Fan,Xinpan Li,Wenlu Ren,Rui Song Nanoscale, 2020,12, 7024-7034
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Haitao Li,Yu Pan,Zhizhi Wang,Shan Chen,Ruixin Guo,Jianqiu Chen RSC Adv., 2015,5, 100775-100782
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Yu-Nong Li,Liang-Nian He,Xian-Dong Lang,Xiao-Fang Liu,Shuai Zhang RSC Adv., 2014,4, 49995-50002
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