Cas no 54068-89-2 (2,6-Octadienoic acid, 3-ethyl-7-methyl-, (E)-)
54068-89-2 structure
Product Name:2,6-Octadienoic acid, 3-ethyl-7-methyl-, (E)-
CAS No:54068-89-2
MF:C11H18O2
MW:182.259423732758
CID:355629
PubChem ID:71364874
Update Time:2025-04-19
2,6-Octadienoic acid, 3-ethyl-7-methyl-, (E)- Chemical and Physical Properties
Names and Identifiers
-
- 2,6-Octadienoic acid, 3-ethyl-7-methyl-, (E)-
- 3-ethyl-7-methylocta-2,6-dienoic acid
- DTXSID90788320
- 54068-89-2
-
- Inchi： 1S/C11H18O2/c1-4-10(8-11(12)13)7-5-6-9(2)3/h6,8H,4-5,7H2,1-3H3,(H,12,13)
- InChI Key： NEGKNRDLMLHGQN-UHFFFAOYSA-N
- SMILES： OC(C=C(CC)CC/C=C(\C)/C)=O
Computed Properties
- Exact Mass: 182.13074
- Monoisotopic Mass: 182.130679813g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 2
- Heavy Atom Count: 13
- Rotatable Bond Count: 5
- Complexity: 220
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 1
- XLogP3: 3.5
- Topological Polar Surface Area: 37.3?2
Experimental Properties
- PSA: 37.3
2,6-Octadienoic acid, 3-ethyl-7-methyl-, (E)- Related Literature
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Li-Hua Gan,Rui Wu,Jian-Lei Tian,Patrick W. Fowler Phys. Chem. Chem. Phys., 2017,19, 419-425
-
Huifang Yang,Haoran Guo,Peidong Fan,Xinpan Li,Wenlu Ren,Rui Song Nanoscale, 2020,12, 7024-7034
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Kanjun Sun,Fengting Hua,Shuzhen Cui,Yanrong Zhu,Hui Peng,Guofu Ma RSC Adv., 2021,11, 37631-37642
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M. Sheykhan,S. Khani,S. Shaabanzadeh,M. Joafshan Green Chem., 2017,19, 5940-5948
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