Cas no 51028-85-4 ((3-butoxy-5-methylphenyl)acetic acid)
51028-85-4 structure
Product Name:(3-butoxy-5-methylphenyl)acetic acid
CAS No:51028-85-4
MF:C13H18O3
MW:222.280224323273
CID:1570172
PubChem ID:39872
Update Time:2025-04-21
(3-butoxy-5-methylphenyl)acetic acid Chemical and Physical Properties
Names and Identifiers
-
- (3-butoxy-5-methylphenyl)acetic acid
- benzeneacetic acid, 3-butoxy-5-methyl-
- (5-Butoxy-3-methylphenyl)acetic acid
- 2-(3-butoxy-5-methylphenyl)acetic acid
- 51028-85-4
- ACETIC ACID, (5-BUTOXY-m-TOLYL)-
- CHEMBL136739
- 5-Butoxy-m-tolylacetic acid
- DTXSID10199030
- BRN 2101694
-
- Inchi： 1S/C13H18O3/c1-3-4-5-16-12-7-10(2)6-11(8-12)9-13(14)15/h6-8H,3-5,9H2,1-2H3,(H,14,15)
- InChI Key： PGXJZASUGQVGNJ-UHFFFAOYSA-N
- SMILES： O(C1C=C(C)C=C(CC(=O)O)C=1)CCCC
Computed Properties
- Exact Mass: 222.12564
- Monoisotopic Mass: 222.126
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 3
- Heavy Atom Count: 16
- Rotatable Bond Count: 6
- Complexity: 215
- 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
- Topological Polar Surface Area: 46.5A^2
- XLogP3: 3
Experimental Properties
- Density: 1.075
- Boiling Point: 362.9°C at 760 mmHg
- Flash Point: 134.5°C
- Refractive Index: 1.519
- PSA: 46.53
(3-butoxy-5-methylphenyl)acetic acid Related Literature
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Danlei Xiang Nanoscale, 2021,13, 5497-5506
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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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Saeideh Mirfakhraei,Malak Hekmati,Fereshteh Hosseini Eshbala,Hojat Veisi New J. Chem., 2018,42, 1757-1761
-
Xiaoming Liu,Zachary D. Hood,Wangda Li,Donovan N. Leonard,Arumugam Manthiram,Miaofang Chi J. Mater. Chem. A, 2021,9, 2111-2119
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Christopher B. Rodell,Christopher B. Highley,Minna H. Chen,Neville N. Dusaj,Chao Wang,Lin Han,Jason A. Burdick Soft Matter, 2016,12, 7839-7847
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