Cas no 3585-54-4 (Benzeneacetic acid,4-(1-ethyl-1-methylpropyl)-a-methyl-)
3585-54-4 structure
Product Name:Benzeneacetic acid,4-(1-ethyl-1-methylpropyl)-a-methyl-
CAS No:3585-54-4
MF:C15H22O2
MW:234.333984851837
CID:296025
PubChem ID:45117200
Update Time:2025-04-19
Benzeneacetic acid,4-(1-ethyl-1-methylpropyl)-a-methyl- Chemical and Physical Properties
Names and Identifiers
-
- Benzeneacetic acid,4-(1-ethyl-1-methylpropyl)-a-methyl-
- Hydratropicacid, p-(1-ethyl-1-methylpropyl)- (7CI,8CI)
- 2-[4-(3-Methyl-3-pentanyl)phenyl]propanoic acid
- 3585-54-4
-
- Inchi： 1S/C15H22O2/c1-5-15(4,6-2)13-9-7-12(8-10-13)11(3)14(16)17/h7-11H,5-6H2,1-4H3,(H,16,17)
- InChI Key： XLLBPUCAXKLRTO-UHFFFAOYSA-N
- SMILES： OC(C(C)C1C=CC(=CC=1)C(C)(CC)CC)=O
Computed Properties
- Exact Mass: 234.162
- Monoisotopic Mass: 234.162
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 2
- Heavy Atom Count: 17
- Rotatable Bond Count: 5
- Complexity: 248
- 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: 4.7
- Topological Polar Surface Area: 37.3A^2
Benzeneacetic acid,4-(1-ethyl-1-methylpropyl)-a-methyl- Related Literature
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Aloke Das,K. K. Mahato,Chayan K. Nandi,Tapas Chakraborty,Shridhar R. Gadre,Nikhil A. Gokhale Phys. Chem. Chem. Phys., 2002,4, 2162-2168
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Ziyang Deng,Changwei Chen,Sunliang Cui RSC Adv., 2016,6, 93753-93755
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Gang Pan,Yi-jie Bao,Jie Xu,Tao Liu,Cheng Liu,Yan-yan Qiu,Xiao-jing Shi,Hui Yu,Ting-ting Jia,Xia Yuan,Ze-ting Yuan,Yi-jun Cao RSC Adv., 2016,6, 42109-42119
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Marcin Czapla,Jack Simons Phys. Chem. Chem. Phys., 2018,20, 21739-21745
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Craig A. Kelly,David R. Rosseinsky Phys. Chem. Chem. Phys., 2001,3, 2086-2090
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