Cas no 132992-54-2 (3-Hexanone,2-hydroxy-1-(4-hydroxyphenyl)-5-methyl-)
132992-54-2 structure
Product Name:3-Hexanone,2-hydroxy-1-(4-hydroxyphenyl)-5-methyl-
CAS No:132992-54-2
MF:C13H18O3
MW:222.280224323273
CID:165474
Update Time:2025-04-19
3-Hexanone,2-hydroxy-1-(4-hydroxyphenyl)-5-methyl- Chemical and Physical Properties
Names and Identifiers
-
- 3-Hexanone,2-hydroxy-1-(4-hydroxyphenyl)-5-methyl-
- 2-hydroxy-1-(4-hydroxyphenyl)-5-methylhexan-3-one
- hydroxysattabacin
- 2-Hydroxy-1-(4-hydroxyphenyl)-5-methyl-3-hexanone
-
- Inchi： 1S/C13H18O3/c1-9(2)7-12(15)13(16)8-10-3-5-11(14)6-4-10/h3-6,9,13-14,16H,7-8H2,1-2H3
- InChI Key： IHPFAGHGAJFPOT-UHFFFAOYSA-N
- SMILES： C(C1=CC=C(O)C=C1)C(O)C(=O)CC(C)C
Computed Properties
- Exact Mass: 222.12564
- Monoisotopic Mass: 222.126
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 2
- Hydrogen Bond Acceptor Count: 3
- Heavy Atom Count: 16
- Rotatable Bond Count: 5
- Complexity: 217
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 1
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
Experimental Properties
- Density: 1.119
- Boiling Point: 373.9°Cat760mmHg
- Flash Point: 194.1°C
- Refractive Index: 1.54
- PSA: 57.53
3-Hexanone,2-hydroxy-1-(4-hydroxyphenyl)-5-methyl- Related Literature
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Huabin Zhang,Shaowu Du CrystEngComm, 2014,16, 4059-4068
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Luke L. Lairson,Warren W. Wakarchuk Chem. Commun., 2007, 365-367
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Philipp Traber,Stephan Kupfer,Stefanie Gr?fe,Isabelle Baussanne,Martine Demeunynck,Jean-Marie Mouesca,Serge Gambarelli,Vincent Artero,Murielle Chavarot-Kerlidou Chem. Sci., 2018,9, 4152-4159
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