Cas no 96846-73-0 (Pentanoic acid,1,1,5-trimethylheptyl ester)
96846-73-0 structure
Product Name:Pentanoic acid,1,1,5-trimethylheptyl ester
CAS No:96846-73-0
MF:C15H30O2
MW:242.397505283356
CID:807575
PubChem ID:3024705
Update Time:2025-04-19
Pentanoic acid,1,1,5-trimethylheptyl ester Chemical and Physical Properties
Names and Identifiers
-
- Pentanoic acid,1,1,5-trimethylheptyl ester
- 1,1,5-trimethylheptyl valerate
- 2,6-dimethyloctan-2-yl pentanoate
- EINECS 306-308-4
- 96846-73-0
- NS00066520
- DTXSID90914283
-
- Inchi： 1S/C15H30O2/c1-6-8-11-14(16)17-15(4,5)12-9-10-13(3)7-2/h13H,6-12H2,1-5H3
- InChI Key： KAEMAFWFBDAUAP-UHFFFAOYSA-N
- SMILES： O(C(CCCC)=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: 10
- Complexity: 209
- 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: 5.2
- Topological Polar Surface Area: 26.3?2
Pentanoic acid,1,1,5-trimethylheptyl ester Related Literature
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Goonay Yousefalizadeh,Shideh Ahmadi,Nicholas J. Mosey,Kevin G. Stamplecoskie Nanoscale, 2021,13, 242-252
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Dongjia Han,Bing Xue,Juan Du,Tomohiro Miyatake,Hitoshi Tamiaki,Xin Xing,Wei Yuan,Yanyan Li Phys. Chem. Chem. Phys., 2016,18, 24252-24260
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3. Estimating and correcting interference fringes in infrared spectra in infrared hyperspectral imagingGhazal Azarfar,Ebrahim Aboualizadeh,Nicholas M. Walter,Simona Ratti,Camilla Olivieri,Alessandra Norici,Michael Nasse,Achim Kohler,Mario Giordano Analyst, 2018,143, 4674-4683
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Saeideh Mirfakhraei,Malak Hekmati,Fereshteh Hosseini Eshbala,Hojat Veisi New J. Chem., 2018,42, 1757-1761
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Ji-Ping Wei Nanoscale, 2015,7, 11815-11832
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