Cas no 96846-72-9 (Butanoic acid,3-methyl-, 1,1,5-trimethylheptyl ester)
96846-72-9 structure
Product Name:Butanoic acid,3-methyl-, 1,1,5-trimethylheptyl ester
CAS No:96846-72-9
MF:C15H30O2
MW:242.397505283356
CID:811197
PubChem ID:3024704
Update Time:2025-04-19
Butanoic acid,3-methyl-, 1,1,5-trimethylheptyl ester Chemical and Physical Properties
Names and Identifiers
-
- Butanoic acid,3-methyl-, 1,1,5-trimethylheptyl ester
- 1,1,5-trimethylheptyl isovalerate
- 2,6-dimethyloctan-2-yl 3-methylbutanoate
- EINECS 306-307-9
- DTXSID50914284
- 96846-72-9
- NS00066519
-
- Inchi： 1S/C15H30O2/c1-7-13(4)9-8-10-15(5,6)17-14(16)11-12(2)3/h12-13H,7-11H2,1-6H3
- InChI Key： ZUDNDYNFMGZVBR-UHFFFAOYSA-N
- SMILES： O(C(CC(C)C)=O)C(C)(C)CCCC(C)CC
Computed Properties
- Exact Mass: 242.224580195g/mol
- Monoisotopic Mass: 242.224580195g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 2
- Heavy Atom Count: 17
- Rotatable Bond Count: 9
- Complexity: 219
- 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: 5.1
- Topological Polar Surface Area: 26.3?2
Butanoic acid,3-methyl-, 1,1,5-trimethylheptyl ester Related Literature
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M. T. Colomer,S. Díaz-Moreno,A. Tamayo,A. L. Ortiz J. Mater. Chem. C, 2018,6, 12643-12651
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Xue-Ying Wang,Ying Pei,Min Xie,Zi-He Jin,Ya-Shi Xiao,Yang Wang,Li-Na Zhang,Yan Li,Wei-Hua Huang Lab Chip, 2015,15, 1178-1187
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Marta Liras,Isabel Quijada-Garrido,Marta Palacios-Cuesta,Sonia Mu?oz-Durieux,Olga García Polym. Chem., 2014,5, 433-442
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Huifang Yang,Haoran Guo,Peidong Fan,Xinpan Li,Wenlu Ren,Rui Song Nanoscale, 2020,12, 7024-7034
96846-72-9 (Butanoic acid,3-methyl-, 1,1,5-trimethylheptyl ester) Related Products
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- 77341-67-4(4-(((1R,2S,5R)-2-Isopropyl-5-methylcyclohexyl)oxy)-4-oxobutanoic acid)
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