Cas no 918152-55-3 (Propanoic acid, 2,2-dimethyl-, (4-ethynylphenyl)methyl ester)
918152-55-3 structure
Product Name:Propanoic acid, 2,2-dimethyl-, (4-ethynylphenyl)methyl ester
CAS No:918152-55-3
MF:C14H16O2
MW:216.275644302368
CID:779129
PubChem ID:71427739
Update Time:2025-04-19
Propanoic acid, 2,2-dimethyl-, (4-ethynylphenyl)methyl ester Chemical and Physical Properties
Names and Identifiers
-
- Propanoic acid, 2,2-dimethyl-, (4-ethynylphenyl)methyl ester
- (4-ethynylphenyl)methyl 2,2-dimethylpropanoate
- 918152-55-3
- DTXSID10846476
-
- Inchi： 1S/C14H16O2/c1-5-11-6-8-12(9-7-11)10-16-13(15)14(2,3)4/h1,6-9H,10H2,2-4H3
- InChI Key： ACTGXDLGYBZZBV-UHFFFAOYSA-N
- SMILES： O(CC1C=CC(C#C)=CC=1)C(C(C)(C)C)=O
Computed Properties
- Exact Mass: 216.115029749g/mol
- Monoisotopic Mass: 216.115029749g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 2
- Heavy Atom Count: 16
- Rotatable Bond Count: 5
- Complexity: 282
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- XLogP3: 3.3
- Topological Polar Surface Area: 26.3?2
Propanoic acid, 2,2-dimethyl-, (4-ethynylphenyl)methyl ester Related Literature
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Craig A. Kelly,David R. Rosseinsky Phys. Chem. Chem. Phys., 2001,3, 2086-2090
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Qiaoe Wang,Meiling Lian,Xiaowen Zhu,Xu Chen RSC Adv., 2021,11, 192-197
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Christopher J. Harrison,Kyle J. Berean,Enrico Della Gaspera,Jian Zhen Ou,Richard B. Kaner,Kourosh Kalantar-zadeh,Torben Daeneke Nanoscale, 2016,8, 16276-16283
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Amandine Altmayer-Henzien,Valérie Declerck,David J. Aitken,Ewen Lescop,Denis Merlet,Jonathan Farjon Org. Biomol. Chem., 2013,11, 7611-7615
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Tao Wang,Yangyang Liu,Yue Deng,Hongbo Fu,Jianmin Chen Environ. Sci.: Nano, 2018,5, 1821-1833
918152-55-3 (Propanoic acid, 2,2-dimethyl-, (4-ethynylphenyl)methyl ester) Related Products
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