Cas no 33698-60-1 (1,6-Heptadien-3-one)
1,6-Heptadien-3-one structure
Product Name:1,6-Heptadien-3-one
CAS No:33698-60-1
MF:C7H10O
MW:110.153702259064
CID:1459661
PubChem ID:14271035
Update Time:2025-04-20
1,6-Heptadien-3-one Chemical and Physical Properties
Names and Identifiers
-
- 1,6-Heptadien-3-one
- hepta-1,6-dien-3-one
- 33698-60-1
- SCHEMBL3910058
- DTXSID50558263
-
- Inchi： 1S/C7H10O/c1-3-5-6-7(8)4-2/h3-4H,1-2,5-6H2
- InChI Key： CBAGROYOJMZIRK-UHFFFAOYSA-N
- SMILES： O=C(C=C)CCC=C
Computed Properties
- Exact Mass: 110.0732
- Monoisotopic Mass: 110.073164938g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 1
- Heavy Atom Count: 8
- Rotatable Bond Count: 4
- Complexity: 103
- 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: 17.1?2
Experimental Properties
- PSA: 17.07
1,6-Heptadien-3-one Related Literature
-
Yong Ping Huang,Tao Tao,Zheng Chen,Wei Han,Ying Wu,Chunjiang Kuang,Shaoxiong Zhou,Ying Chen J. Mater. Chem. A, 2014,2, 18831-18837
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Aloke Das,K. K. Mahato,Chayan K. Nandi,Tapas Chakraborty,Shridhar R. Gadre,Nikhil A. Gokhale Phys. Chem. Chem. Phys., 2002,4, 2162-2168
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Marcin Czapla,Jack Simons Phys. Chem. Chem. Phys., 2018,20, 21739-21745
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