Cas no 54789-17-2 (2-Butanone, 1-(2,3,6-trimethylphenyl)-)
54789-17-2 structure
Product Name:2-Butanone, 1-(2,3,6-trimethylphenyl)-
CAS No:54789-17-2
MF:C13H18O
MW:190.281424045563
CID:353668
PubChem ID:583459
Update Time:2025-04-19
2-Butanone, 1-(2,3,6-trimethylphenyl)- Chemical and Physical Properties
Names and Identifiers
-
- 2-Butanone, 1-(2,3,6-trimethylphenyl)-
- 1-(2,3,6-Trimethylphenyl)-2-butanone
- 1-(2,3,6-trimethylphenyl)butan-2-one
- SCHEMBL4830174
- 54789-17-2
- DTXSID00342634
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- Inchi： 1S/C13H18O/c1-5-12(14)8-13-10(3)7-6-9(2)11(13)4/h6-7H,5,8H2,1-4H3
- InChI Key： BWOLPMJHUMORCW-UHFFFAOYSA-N
- SMILES： O=C(CC)CC1C(C)=CC=C(C)C=1C
Computed Properties
- Exact Mass: 190.13584
- Monoisotopic Mass: 190.135765193g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 1
- Heavy Atom Count: 14
- Rotatable Bond Count: 3
- Complexity: 197
- 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: 3.1
- Topological Polar Surface Area: 17.1?2
Experimental Properties
- PSA: 17.07
2-Butanone, 1-(2,3,6-trimethylphenyl)- Related Literature
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Qiao Song,Angela Bamesberger,Lingyun Yang,Haley Houtwed,Haishi Cao Analyst, 2014,139, 3588-3592
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Weili Dai,Guangjun Wu,Michael Hunger Chem. Commun., 2015,51, 13779-13782
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3. Excimer emission and magnetoluminescence of radical-based zinc(ii) complexes doped in host crystals?Shojiro Kimura,Tetsuro Kusamoto Chem. Commun., 2020,56, 11195-11198
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4. Fatty acid eutectic mixtures and derivatives from non-edible animal fat as phase change materials?Pau Gallart-Sirvent,Marc Martín,Gemma Villorbina,Mercè Balcells,Aran Solé,Luisa F. Cabeza,Ramon Canela-Garayoa RSC Adv., 2017,7, 24133-24139
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Andreas Nenning,Manuel Holzmann,Jürgen Fleig,Alexander K. Opitz Mater. Adv., 2021,2, 5422-5431
54789-17-2 (2-Butanone, 1-(2,3,6-trimethylphenyl)-) Related Products
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