Cas no 104264-55-3 (3-Hexadecanone, 5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-, (S)-)
104264-55-3 structure
Product Name:3-Hexadecanone, 5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-, (S)-
CAS No:104264-55-3
MF:C23H38O4
MW:378.545427799225
CID:1142419
PubChem ID:14440530
Update Time:2025-04-20
3-Hexadecanone, 5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-, (S)- Chemical and Physical Properties
Names and Identifiers
-
- 3-Hexadecanone, 5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-, (S)-
- 104264-55-3
- DTXSID00873731
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- Inchi： 1S/C23H38O4/c1-3-4-5-6-7-8-9-10-11-12-20(24)18-21(25)15-13-19-14-16-22(26)23(17-19)27-2/h14,16-17,20,24,26H,3-13,15,18H2,1-2H3
- InChI Key： HQXJXOYLPWCMGL-UHFFFAOYSA-N
- SMILES： CCCCCCCCCCCC(CC(CCC1C=C(OC)C(O)=CC=1)=O)O
Computed Properties
- Exact Mass: 392.2928
- Monoisotopic Mass: 378.27700969g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 2
- Hydrogen Bond Acceptor Count: 4
- Heavy Atom Count: 27
- Rotatable Bond Count: 16
- Complexity: 371
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 1
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- XLogP3: 6.4
- Topological Polar Surface Area: 66.8?2
Experimental Properties
- PSA: 66.76
3-Hexadecanone, 5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-, (S)- Related Literature
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Shintaro Takata,Yoshihiro Miura Phys. Chem. Chem. Phys., 2014,16, 24784-24789
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Liao Xiaoqing,Li Ruiyi,Li Zaijun,Sun Xiulan,Wang Zhouping,Liu Junkang New J. Chem., 2015,39, 5240-5248
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Yaling Zhang,Chunhui Dai,Shiwei Zhou,Bin Liu Chem. Commun., 2018,54, 10092-10095
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Kay S. McMillan,Anthony G. McCluskey,Annette Sorensen,Marie Boyd,Michele Zagnoni Analyst, 2016,141, 100-110
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Gaurav J. Shah,Eric P.-Y. Chiou,Ming C. Wu,Chang-Jin “CJ” Kim Lab Chip, 2009,9, 1732-1739
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