Cas no 6303-76-0 (3,3-dimethylheptane-2,4-dione)
3,3-dimethylheptane-2,4-dione structure
Product Name:3,3-dimethylheptane-2,4-dione
CAS No:6303-76-0
MF:C9H16O2
MW:156.222143173218
CID:1645191
PubChem ID:238503
Update Time:2025-04-21
3,3-dimethylheptane-2,4-dione Chemical and Physical Properties
Names and Identifiers
-
- 3,3-dimethylheptane-2,4-dione
- AR-1E8747
- 3,3-dimethyl-heptane-2,4-dione
- AC1Q5C08
- 3.3-Dimethylheptandion-2.4
- NSC42877
- AC1L6152
- CTK5B7208
- 3,3-Dimethyl-heptan-2,4-dion
- AG-K-94436
- AR-1E8747; 3,3-dimethyl-heptane-2,4-dione; AC1Q5C08; 3.3-Dimethylheptandion-2.4; NSC42877; AC1L6152; CTK5B7208; 3,3-Dimethyl-heptan-2,4-dion; AG-K-94436;
- SCHEMBL25307640
- 6303-76-0
- DTXSID00285810
- DS-001038
- NSC-42877
-
- Inchi： 1S/C9H16O2/c1-5-6-8(11)9(3,4)7(2)10/h5-6H2,1-4H3
- InChI Key： NXSGYNHURSISBB-UHFFFAOYSA-N
- SMILES： O=C(CCC)C(C(C)=O)(C)C
Computed Properties
- Exact Mass: 156.11508
- Monoisotopic Mass: 156.115029749g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 2
- Heavy Atom Count: 11
- Rotatable Bond Count: 4
- Complexity: 168
- 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: 1.6
- Topological Polar Surface Area: 34.1?2
Experimental Properties
- PSA: 34.14
3,3-dimethylheptane-2,4-dione Related Literature
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Brindha J.,Balamurali M. M.,Kaushik Chanda RSC Adv., 2019,9, 34720-34734
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Tao Wang,Yangyang Liu,Yue Deng,Hongbo Fu,Jianmin Chen Environ. Sci.: Nano, 2018,5, 1821-1833
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J. Xu,T. J. Carrocci,A. A. Hoskins Chem. Commun., 2016,52, 549-552
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Thi Thu Tram Nguyen,Thanh Binh Nguyen Org. Biomol. Chem., 2021,19, 6015-6020
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Chao-Han Cheng,Wen-Zhen Wang,Shie-Ming Peng,I-Chia Chen Phys. Chem. Chem. Phys., 2017,19, 25471-25477
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