Cas no 5462-05-5 (Benzoic acid,3-methyl-, 3-phenylpropyl ester)
5462-05-5 structure
Product Name:Benzoic acid,3-methyl-, 3-phenylpropyl ester
CAS No:5462-05-5
MF:C17H18O2
MW:254.323625087738
CID:386264
PubChem ID:226960
Update Time:2025-04-19
Benzoic acid,3-methyl-, 3-phenylpropyl ester Chemical and Physical Properties
Names and Identifiers
-
- Benzoic acid,3-methyl-, 3-phenylpropyl ester
- AC1L5F5A; AC1Q66ZQ; CTK5A1954; NSC17949; AR-1F5070; m-Toluic acid, 3-phenylpropyl ester; NSC 17949; NSC-17949;
- DTXSID90280697
- NSC17949
- m-Toluic acid, 3-phenylpropyl ester
- AKOS003498256
- NSC-17949
- 5462-05-5
- 3-Phenylpropyl 3-methylbenzoate #
- XOWCWLVJFBZFFJ-UHFFFAOYSA-N
- 3-Phenylpropyl 3-methylbenzoate
-
- Inchi： 1S/C17H18O2/c1-14-7-5-11-16(13-14)17(18)19-12-6-10-15-8-3-2-4-9-15/h2-5,7-9,11,13H,6,10,12H2,1H3
- InChI Key： XOWCWLVJFBZFFJ-UHFFFAOYSA-N
- SMILES： O(C(C1=CC=CC(C)=C1)=O)CCCC1C=CC=CC=1
Computed Properties
- Exact Mass: 254.13074
- Monoisotopic Mass: 254.130679813g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 2
- Heavy Atom Count: 19
- Rotatable Bond Count: 6
- Complexity: 268
- 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: 4.5
- Topological Polar Surface Area: 26.3?2
Experimental Properties
- PSA: 26.3
- LogP: 3.78460
Benzoic acid,3-methyl-, 3-phenylpropyl ester Related Literature
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Andreas Nenning,Manuel Holzmann,Jürgen Fleig,Alexander K. Opitz Mater. Adv., 2021,2, 5422-5431
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Tengfei Yu,Yuehan Wu,Wei Li,Bin Li RSC Adv., 2014,4, 34134-34143
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Eléonore Resongles,Corinne Casiot,Fran?oise Elbaz-Poulichet,Rémi Freydier,Odile Bruneel,Christine Piot,Sophie Delpoux,Aurélie Volant,Angélique Desoeuvre Environ. Sci.: Processes Impacts, 2013,15, 1536-1544
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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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