Cas no 182362-58-9 (3,6-Heptadien-2-one,4-methyl-, (Z)- (9CI))
182362-58-9 structure
Product Name:3,6-Heptadien-2-one,4-methyl-, (Z)- (9CI)
CAS No:182362-58-9
MF:C8H12O
MW:124.180282592773
CID:113846
Update Time:2024-01-24
3,6-Heptadien-2-one,4-methyl-, (Z)- (9CI) Chemical and Physical Properties
Names and Identifiers
-
- 3,6-Heptadien-2-one,4-methyl-, (Z)- (9CI)
- 3,6-Heptadien-2-one, 4-methyl-, (Z)- (9CI)
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- Inchi： 1S/C8H12O/c1-4-5-7(2)6-8(3)9/h4,6H,1,5H2,2-3H3/b7-6-
- InChI Key： DAJDVEKGELIWBV-SREVYHEPSA-N
- SMILES： CC(=O)/C=C(/C)\CC=C
Computed Properties
- Exact Mass: 124.08886
- Monoisotopic Mass: 124.089
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 1
- Heavy Atom Count: 9
- Rotatable Bond Count: 3
- Complexity: 143
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 1
- Undefined Bond Stereocenter Count: 0
- Topological Polar Surface Area: 17.1A^2
Experimental Properties
- PSA: 17.07
3,6-Heptadien-2-one,4-methyl-, (Z)- (9CI) Related Literature
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Shun-Ze Zhan,Mian Li,Xiao-Ping Zhou,Dan Li,Seik Weng Ng RSC Adv., 2011,1, 1457-1459
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Craig A. Kelly,David R. Rosseinsky Phys. Chem. Chem. Phys., 2001,3, 2086-2090
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Jacob S. Jordan,Evan R. Williams Analyst, 2021,146, 2617-2625
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Marcin Czapla,Jack Simons Phys. Chem. Chem. Phys., 2018,20, 21739-21745
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5. Excimer emission and magnetoluminescence of radical-based zinc(ii) complexes doped in host crystals?Shojiro Kimura,Tetsuro Kusamoto Chem. Commun., 2020,56, 11195-11198
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