Cas no 149183-86-8 (5-Hepten-3-yn-2-one,6-methyl-)
5-Hepten-3-yn-2-one,6-methyl- structure
Product Name:5-Hepten-3-yn-2-one,6-methyl-
CAS No:149183-86-8
MF:C8H10O
MW:122.164402484894
CID:180340
PubChem ID:21773729
Update Time:2025-04-19
5-Hepten-3-yn-2-one,6-methyl- Chemical and Physical Properties
Names and Identifiers
-
- 5-Hepten-3-yn-2-one,6-methyl-
- 5-Hepten-3-yn-2-one, 6-methyl- (9CI)
- 6-METHYLHEPT-5-EN-3-YN-2-ONE
- 149183-86-8
- 6-methyl-5-hepten-3-yn-2-one
-
- Inchi： 1S/C8H10O/c1-7(2)5-4-6-8(3)9/h5H,1-3H3
- InChI Key： DQASYXPOVOHHTE-UHFFFAOYSA-N
- SMILES： O=C(C#C/C=C(\C)/C)C
Computed Properties
- Exact Mass: 122.0732
- Monoisotopic Mass: 122.073
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 1
- Heavy Atom Count: 9
- Rotatable Bond Count: 0
- Complexity: 193
- 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
- Topological Polar Surface Area: 17.1A^2
- XLogP3: 2.2
Experimental Properties
- PSA: 17.07
5-Hepten-3-yn-2-one,6-methyl- Related Literature
-
John W. Blunt,Brent R. Copp,Murray H. G. Munro,Peter T. Northcote,Michèle R. Prinsep Nat. Prod. Rep. 2011 28 196
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