Cas no 51028-95-6 (Benzeneacetic acid, 3-methoxy-5-(1-methylethyl)-, methyl ester)
51028-95-6 structure
Product Name:Benzeneacetic acid, 3-methoxy-5-(1-methylethyl)-, methyl ester
CAS No:51028-95-6
MF:C13H18O3
MW:222.280224323273
CID:363558
PubChem ID:71366357
Update Time:2025-04-19
Benzeneacetic acid, 3-methoxy-5-(1-methylethyl)-, methyl ester Chemical and Physical Properties
Names and Identifiers
-
- Benzeneacetic acid, 3-methoxy-5-(1-methylethyl)-, methyl ester
- methyl 2-(3-methoxy-5-propan-2-ylphenyl)acetate
- DTXSID80789720
- 51028-95-6
- Methyl [3-methoxy-5-(propan-2-yl)phenyl]acetate
-
- Inchi： 1S/C13H18O3/c1-9(2)11-5-10(7-13(14)16-4)6-12(8-11)15-3/h5-6,8-9H,7H2,1-4H3
- InChI Key： DWQXZAGQRVCSEU-UHFFFAOYSA-N
- SMILES： O(C)C1C=C(CC(=O)OC)C=C(C=1)C(C)C
Computed Properties
- Exact Mass: 222.12564
- Monoisotopic Mass: 222.125594432g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 3
- Heavy Atom Count: 16
- Rotatable Bond Count: 5
- Complexity: 225
- 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: 2.8
- Topological Polar Surface Area: 35.5?2
Experimental Properties
- PSA: 35.53
Benzeneacetic acid, 3-methoxy-5-(1-methylethyl)-, methyl ester Related Literature
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Hanie Hashtroudi,Ian D. R. Mackinnon J. Mater. Chem. C, 2020,8, 13108-13126
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Xing Zhao,Lu Bai,Rui-Ying Bao,Zheng-Ying Liu,Ming-Bo Yang,Wei Yang RSC Adv., 2017,7, 46297-46305
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Gloria Belén Ramírez-Rodríguez,José Manuel Delgado-López,Jaime Gómez-Morales CrystEngComm, 2013,15, 2206-2212
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J. Xu,T. J. Carrocci,A. A. Hoskins Chem. Commun., 2016,52, 549-552
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Alexandre Vimont,Arnaud Travert,Philippe Bazin,Jean-Claude Lavalley,Marco Daturi,Christian Serre,Gérard Férey,Sandrine Bourrelly,Philip L. Llewellyn Chem. Commun., 2007, 3291-3293
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