Cas no 58434-77-8 (1,3,5-Heptatriene,5-methyl-, (E,E)- (9CI))
58434-77-8 structure
Product Name:1,3,5-Heptatriene,5-methyl-, (E,E)- (9CI)
1,3,5-Heptatriene,5-methyl-, (E,E)- (9CI) Chemical and Physical Properties
Names and Identifiers
-
- 1,3,5-Heptatriene,5-methyl-, (E,E)- (9CI)
- 1,3,5-Heptatriene, 5-methyl-, (E,E)-
- (3E,5E)-5-methylhepta-1,3,5-triene
- (E),(E)-CH3CH=C(CH3)CH=CHCH=CH2
- 58434-77-8
- (E,E)-1,3,5-Heptatriene, 5-methyl-
- 3-methyl-2,4,6-heptatriene
-
- Inchi： 1S/C8H12/c1-4-6-7-8(3)5-2/h4-7H,1H2,2-3H3/b7-6+,8-5+
- InChI Key： HBOBXPNYRYGOCI-ZCOYIIAOSA-N
- SMILES： C(/C=C/C=C)(\C)=C\C
Computed Properties
- Exact Mass: 108.09396
- Monoisotopic Mass: 108.0939
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 0
- Heavy Atom Count: 8
- Rotatable Bond Count: 2
- Complexity: 116
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 2
- Undefined Bond Stereocenter Count: 0
- Topological Polar Surface Area: 0
- XLogP3: 3.3
Experimental Properties
- Density: 0.758
- Boiling Point: 136.3°C at 760 mmHg
- Flash Point: 20.3°C
- Refractive Index: 1.456
- PSA: 0
1,3,5-Heptatriene,5-methyl-, (E,E)- (9CI) Related Literature
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Cheng Fang,Jinjian Wu,Zahra Sobhani,Md. Al Amin,Youhong Tang Anal. Methods, 2019,11, 163-170
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Huifang Yang,Haoran Guo,Peidong Fan,Xinpan Li,Wenlu Ren,Rui Song Nanoscale, 2020,12, 7024-7034
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Yang Xu,Min Wang,Donghui Wei,Rongqiang Tian,Zheng Duan,Fran?ois Mathey Dalton Trans., 2019,48, 5523-5526
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Karl Crowley,Eimer O'Malley,Aoife Morrin,Malcolm R. Smyth,Anthony J. Killard Analyst, 2008,133, 391-399
58434-77-8 (1,3,5-Heptatriene,5-methyl-, (E,E)- (9CI)) Related Products
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