Cas no 52148-91-1 (2,4-Hexadienoic acid, 5-methyl-, methyl ester, (E)-)
52148-91-1 structure
Product Name:2,4-Hexadienoic acid, 5-methyl-, methyl ester, (E)-
CAS No:52148-91-1
MF:C8H12O2
MW:140.179682731628
CID:360458
PubChem ID:54015022
Update Time:2025-04-19
2,4-Hexadienoic acid, 5-methyl-, methyl ester, (E)- Chemical and Physical Properties
Names and Identifiers
-
- 2,4-Hexadienoic acid, 5-methyl-, methyl ester, (E)-
- methyl 5-methylhexa-2,4-dienoate
- 52148-91-1
- SCHEMBL8144492
- DTXSID40708396
-
- Inchi： 1S/C8H12O2/c1-7(2)5-4-6-8(9)10-3/h4-6H,1-3H3
- InChI Key： KVAJOLKSQLKPHT-UHFFFAOYSA-N
- SMILES： O(C)C(C=C/C=C(\C)/C)=O
Computed Properties
- Exact Mass: 140.08376
- Monoisotopic Mass: 140.083729621g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 2
- Heavy Atom Count: 10
- Rotatable Bond Count: 3
- Complexity: 162
- 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: 2.2
- Topological Polar Surface Area: 26.3?2
Experimental Properties
- PSA: 26.3
2,4-Hexadienoic acid, 5-methyl-, methyl ester, (E)- Related Literature
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Yang Chen,Di Zhou,Zheyi Meng,Jin Zhai Chem. Commun., 2016,52, 10020-10023
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M. Sheykhan,S. Khani,S. Shaabanzadeh,M. Joafshan Green Chem., 2017,19, 5940-5948
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Huifang Yang,Haoran Guo,Peidong Fan,Xinpan Li,Wenlu Ren,Rui Song Nanoscale, 2020,12, 7024-7034
-
Haitao Li,Yu Pan,Zhizhi Wang,Shan Chen,Ruixin Guo,Jianqiu Chen RSC Adv., 2015,5, 100775-100782
-
Huabin Zhang,Shaowu Du CrystEngComm, 2014,16, 4059-4068
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