Cas no 70855-13-9 (2,5-Hexanedione,1-(4-methylphenyl)-)
70855-13-9 structure
Product Name:2,5-Hexanedione,1-(4-methylphenyl)-
CAS No:70855-13-9
MF:C13H16O2
MW:204.264944076538
CID:567558
PubChem ID:3018041
Update Time:2025-04-19
2,5-Hexanedione,1-(4-methylphenyl)- Chemical and Physical Properties
Names and Identifiers
-
- 2,5-Hexanedione,1-(4-methylphenyl)-
- 1-(2-methylphenyl)hexane-2,5-dione
- 1-(o-tolyl)hexane-2,5-dione
- EINECS 274-943-3
- 70855-13-9
- NS00063371
- DTXSID50991131
-
- Inchi： 1S/C13H16O2/c1-10-5-3-4-6-12(10)9-13(15)8-7-11(2)14/h3-6H,7-9H2,1-2H3
- InChI Key： XSBXPCJZPZAVJT-UHFFFAOYSA-N
- SMILES： O=C(CCC(C)=O)CC1C=CC=CC=1C
Computed Properties
- Exact Mass: 204.11508
- Monoisotopic Mass: 204.11503
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 2
- Heavy Atom Count: 15
- Rotatable Bond Count: 5
- Complexity: 233
- 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
- Surface Charge: 0
- Tautomer Count: 9
- XLogP3: 1.5
- Topological Polar Surface Area: 34.1
Experimental Properties
- Density: 1.027
- Boiling Point: 335.8°C at 760 mmHg
- Flash Point: 125.9°C
- Refractive Index: 1.507
- PSA: 34.14
2,5-Hexanedione,1-(4-methylphenyl)- Related Literature
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Patricia A. A. M. Vaz,Jo?o Rocha,Artur M. S. Silva New J. Chem., 2016,40, 8198-8201
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Cheng Fang,Jinjian Wu,Zahra Sobhani,Md. Al Amin,Youhong Tang Anal. Methods, 2019,11, 163-170
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Karl Crowley,Eimer O'Malley,Aoife Morrin,Malcolm R. Smyth,Anthony J. Killard Analyst, 2008,133, 391-399
-
Haitao Li,Yu Pan,Zhizhi Wang,Shan Chen,Ruixin Guo,Jianqiu Chen RSC Adv., 2015,5, 100775-100782
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Felix Witte,Philipp Rietsch,Nithiya Nirmalananthan-Budau,Florian Weigert,Jan P. G?tze,Ute Resch-Genger,Siegfried Eigler,Beate Paulus Phys. Chem. Chem. Phys., 2021,23, 17521-17529
70855-13-9 (2,5-Hexanedione,1-(4-methylphenyl)-) Related Products
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