Cas no 53252-21-4 (3,4-dimethylhex-4-en-2-one)
3,4-dimethylhex-4-en-2-one structure
Product Name:3,4-dimethylhex-4-en-2-one
CAS No:53252-21-4
MF:C8H14O
MW:126.196162700653
CID:1581655
PubChem ID:543627
Update Time:2025-04-21
3,4-dimethylhex-4-en-2-one Chemical and Physical Properties
Names and Identifiers
-
- 3,4-dimethylhex-4-en-2-one
- 4-hexen-2-one, 3,4-dimethyl-
- LogP
- 3,4-Dimethyl-4-hexen-2-one
- DTXSID50871424
- 53252-21-4
- DB-304116
- DTXSID60337602
-
- Inchi： 1S/C8H14O/c1-5-6(2)7(3)8(4)9/h5,7H,1-4H3
- InChI Key： JREXONVOTZQSLT-UHFFFAOYSA-N
- SMILES： O=C(C)C(C)C(=CC)C
Computed Properties
- Exact Mass: 126.10452
- Monoisotopic Mass: 126.104465066g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 1
- Heavy Atom Count: 9
- Rotatable Bond Count: 2
- Complexity: 134
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 1
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 1
- XLogP3: 2.1
- Topological Polar Surface Area: 17.1?2
Experimental Properties
- Density: 0.8538
- Melting Point: -66.9°C (estimate)
- Boiling Point: 189.35°C (estimate)
- Refractive Index: 1.4377
- PSA: 17.07
3,4-dimethylhex-4-en-2-one Related Literature
-
José M. Rivera,Mariana Martín-Hidalgo,Jean C. Rivera-Ríos Org. Biomol. Chem., 2012,10, 7562-7565
-
Kanjun Sun,Fengting Hua,Shuzhen Cui,Yanrong Zhu,Hui Peng,Guofu Ma RSC Adv., 2021,11, 37631-37642
-
Bidou Wang,Xifeng Chen Analyst, 2014,139, 5695-5699
-
Huifang Yang,Haoran Guo,Peidong Fan,Xinpan Li,Wenlu Ren,Rui Song Nanoscale, 2020,12, 7024-7034
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