Cas no 58031-03-1 (4-Pentenoic acid, 2-methyl-, hexyl ester)
58031-03-1 structure
Product Name:4-Pentenoic acid, 2-methyl-, hexyl ester
CAS No:58031-03-1
MF:C12H22O2
MW:198.301884174347
CID:343359
PubChem ID:57351134
Update Time:2025-04-19
4-Pentenoic acid, 2-methyl-, hexyl ester Chemical and Physical Properties
Names and Identifiers
-
- 4-Pentenoic acid, 2-methyl-, hexyl ester
- hexyl 2-methylpent-4-enoate
- Hexyl 2-methyl-4-pentenoate
- LMFA07010905
- MGQ3MUU64F
- UNII-MGQ3MUU64F
- GEDRGVNPMIOGRX-UHFFFAOYSA-N
- 58031-03-1
- SCHEMBL11792239
- n-Hexyl 2-methyl-4-pentenoate
- FEMA No. 3693, 4-pentenoate
- (+/-)-Hexyl 2-methyl-4-pentenoate
- Q21547076
- CHEBI:171841
- Hexyl 2-methyl-4-pentenoate, (+/-)-
- 4-Pentenoic acid,2-methyl-,hexyl ester
- DTXSID30973617
-
- Inchi： 1S/C12H22O2/c1-4-6-7-8-10-14-12(13)11(3)9-5-2/h5,11H,2,4,6-10H2,1,3H3
- InChI Key： GEDRGVNPMIOGRX-UHFFFAOYSA-N
- SMILES： O(C(C(C)CC=C)=O)CCCCCC
Computed Properties
- Exact Mass: 198.16206
- Monoisotopic Mass: 198.161979940g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 2
- Heavy Atom Count: 14
- Rotatable Bond Count: 9
- Complexity: 164
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 1
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- XLogP3: 4.1
- Topological Polar Surface Area: 26.3?2
Experimental Properties
- PSA: 26.3
4-Pentenoic acid, 2-methyl-, hexyl ester Related Literature
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Robert J. Meagher,Anson V. Hatch,Ronald F. Renzi,Anup K. Singh Lab Chip, 2008,8, 2046-2053
-
Jing Chen,Yu Shao,Danzhen Li J. Mater. Chem. A, 2017,5, 937-941
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Jialiang Yuan,Ran Dong,Yuan Li,Yang Liu,Zhuo Zheng,Yuxia Liu,Yan Sun,Benhe Zhong,Zhenguo Wu,Xiaodong Guo Chem. Commun., 2021,57, 13004-13007
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Huiying Xu,Lu Zheng,Yu Zhou,Bang-Ce Ye Analyst, 2021,146, 5542-5549
58031-03-1 (4-Pentenoic acid, 2-methyl-, hexyl ester) Related Products
- 2611-00-9(1-Cyclohex-3-enylmethylcyclohex-3-ene-1-carboxylate)
- 39255-32-8(Ethyl 2-methylpentanoate)
- 10032-15-2(Hexyl 2-methylbutanoate)
- 172354-89-1(n-Propyl 2-ethylhexanoate)
- 53399-81-8(Ethyl 2-methyl-4-pentenoate)
- 90397-38-9(2-Methylpentyl 2-methylvalerate)
- 21622-01-5(Ethyl 3-cyclopentene-1-carboxylate)
- 5048-50-0(Diethyl trans-4-Cyclohexene-1,2-dicarboxylate)
- 125804-07-1(Sodium 2-ethylhexanoate)
- 2983-38-2(Etzadroxil)
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