Cas no 180690-64-6 (1,4-Cyclohexanedione, 2-acetyl-3-methyl- (9CI))
180690-64-6 structure
Product Name:1,4-Cyclohexanedione, 2-acetyl-3-methyl- (9CI)
CAS No:180690-64-6
MF:C9H12O3
MW:168.189783096313
CID:113507
PubChem ID:10511301
Update Time:2025-04-18
1,4-Cyclohexanedione, 2-acetyl-3-methyl- (9CI) Chemical and Physical Properties
Names and Identifiers
-
- 1,4-Cyclohexanedione, 2-acetyl-3-methyl- (9CI)
- 1,4-Cyclohexanedione,2-acetyl-3-methyl-
- 180690-64-6
- 2-acetyl-3-methylcyclohexane-1,4-dione
-
- Inchi： 1S/C9H12O3/c1-5-7(11)3-4-8(12)9(5)6(2)10/h5,9H,3-4H2,1-2H3
- InChI Key： ZICNNDGYGZBTLO-UHFFFAOYSA-N
- SMILES： O=C1CCC(C(C(C)=O)C1C)=O
Computed Properties
- Exact Mass: 168.07866
- Monoisotopic Mass: 168.078644241g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 3
- Heavy Atom Count: 12
- Rotatable Bond Count: 1
- Complexity: 242
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 2
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- XLogP3: -0.1
- Topological Polar Surface Area: 51.2?2
Experimental Properties
- PSA: 51.21
1,4-Cyclohexanedione, 2-acetyl-3-methyl- (9CI) Related Literature
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Jing Yu,Yu-Qi Lyu,Jiapeng Liu,Mohammed B. Effat,Junxiong Wu J. Mater. Chem. A, 2019,7, 17995-18002
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Amandine Altmayer-Henzien,Valérie Declerck,David J. Aitken,Ewen Lescop,Denis Merlet,Jonathan Farjon Org. Biomol. Chem., 2013,11, 7611-7615
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Hanie Hashtroudi,Ian D. R. Mackinnon J. Mater. Chem. C, 2020,8, 13108-13126
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Huading Zhang,Lee R. Moore,Maciej Zborowski,P. Stephen Williams,Shlomo Margel,Jeffrey J. Chalmers Analyst, 2005,130, 514-527
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J. Matthew Kurley,Phillip W. Halstenberg,Abbey McAlister,Stephen Raiman,Richard T. Mayes RSC Adv., 2019,9, 25602-25608
180690-64-6 (1,4-Cyclohexanedione, 2-acetyl-3-methyl- (9CI)) Related Products
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- 96184-81-5(4-Oxocyclohexanecarbaldehyde)
- 18362-64-6(2,6-Dimethyl-3,5-heptanedione)
- 4341-24-6(5-Methylcyclohexane-1,3-dione)
- 14765-30-1(2-Sec-Butylcyclohexanone)
- 700-58-3(Adamantanone)
- 1193-55-1(2-Methylcyclohexane-1,3-dione)
- 874-23-7(2-acetylcyclohexan-1-one)
- 583-60-8(2-Methylcyclohexanone)
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