Cas no 110995-21-6 (2,7-Octadienoic acid, 3,7-dimethyl-, ethyl ester, (2E)-)
110995-21-6 structure
Product Name:2,7-Octadienoic acid, 3,7-dimethyl-, ethyl ester, (2E)-
CAS No:110995-21-6
MF:C12H20O2
MW:196.286004066467
CID:1195374
PubChem ID:71335437
Update Time:2025-04-20
2,7-Octadienoic acid, 3,7-dimethyl-, ethyl ester, (2E)- Chemical and Physical Properties
Names and Identifiers
-
- 2,7-Octadienoic acid, 3,7-dimethyl-, ethyl ester, (2E)-
- ethyl 3,7-dimethylocta-2,7-dienoate
- DTXSID20763403
- 110995-21-6
-
- Inchi： 1S/C12H20O2/c1-5-14-12(13)9-11(4)8-6-7-10(2)3/h9H,2,5-8H2,1,3-4H3
- InChI Key： ZBXWEXPNDCOBHA-UHFFFAOYSA-N
- SMILES： O(CC)C(C=C(C)CCCC(=C)C)=O
Computed Properties
- Exact Mass: 196.1464
- Monoisotopic Mass: 196.146329876g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 2
- Heavy Atom Count: 14
- Rotatable Bond Count: 7
- Complexity: 227
- 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: 4.1
- Topological Polar Surface Area: 26.3?2
Experimental Properties
- PSA: 26.3
2,7-Octadienoic acid, 3,7-dimethyl-, ethyl ester, (2E)- Related Literature
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Karl Crowley,Eimer O'Malley,Aoife Morrin,Malcolm R. Smyth,Anthony J. Killard Analyst, 2008,133, 391-399
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Supaporn Sawadjoon,Joseph S. M. Samec Org. Biomol. Chem., 2011,9, 2548-2554
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Huiying Xu,Lu Zheng,Yu Zhou,Bang-Ce Ye Analyst, 2021,146, 5542-5549
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Li-Hua Gan,Rui Wu,Jian-Lei Tian,Patrick W. Fowler Phys. Chem. Chem. Phys., 2017,19, 419-425
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Ravi Kumar Yadav,R. Govindaraj Phys. Chem. Chem. Phys., 2020,22, 26876-26886
110995-21-6 (2,7-Octadienoic acid, 3,7-dimethyl-, ethyl ester, (2E)-) Related Products
- 16409-44-2(2,6-Octadien-1-ol,3,7-dimethyl-, 1-acetate)
- 7367-88-6(Ethyl 2-(E)-Decenoate)
- 1903-23-7(ethyl 2-cycloheptylideneacetate)
- 7367-82-0(trans-2-Octenoic acid ethyl ester)
- 1552-92-7(2-Cyclohexylidene-acetic Acid Ethyl Ester)
- 141-12-8(Neryl acetate)
- 10485-70-8(2,6,10-Dodecatrienoicacid, 3,7,11-trimethyl-, methyl ester)
- 1903-22-6(Ethyl 2-cyclopentylideneacetate)
- 27741-65-7(Ethyl 2-cyclobutylideneacetate)
- 15677-00-6(Ethyl-3-methyl-2-hexenoate)
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