Cas no 27739-13-5 (Benzoic acid, 4-(acetyloxy)-, propyl ester)
27739-13-5 structure
Product Name:Benzoic acid, 4-(acetyloxy)-, propyl ester
CAS No:27739-13-5
MF:C12H14O4
MW:222.237164020538
CID:238238
PubChem ID:12111081
Update Time:2025-04-19
Benzoic acid, 4-(acetyloxy)-, propyl ester Chemical and Physical Properties
Names and Identifiers
-
- Benzoic acid, 4-(acetyloxy)-, propyl ester
- propyl 4-acetyloxybenzoate
- 4-Acetoxy-benzoesaeure-propylester
- 4-acetoxy-benzoic acid propyl ester
- n-propyl 4-acetoxybenzoate
- 27739-13-5
- DTXSID90477767
- SCHEMBL4644691
-
- Inchi： 1S/C12H14O4/c1-3-8-15-12(14)10-4-6-11(7-5-10)16-9(2)13/h4-7H,3,8H2,1-2H3
- InChI Key： OYBWQECAYFAZPW-UHFFFAOYSA-N
- SMILES： O(C(C1C=CC(=CC=1)OC(C)=O)=O)CCC
Computed Properties
- Exact Mass: 222.08900
- Monoisotopic Mass: 222.08920892g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 4
- Heavy Atom Count: 16
- Rotatable Bond Count: 6
- Complexity: 241
- 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: 3.1
- Topological Polar Surface Area: 52.6?2
Experimental Properties
- PSA: 52.60000
- LogP: 2.17870
Benzoic acid, 4-(acetyloxy)-, propyl ester Related Literature
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Max Attwood,Hiroki Akutsu,Lee Martin,Toby J. Blundell,Pierre Le Maguere,Scott S. Turner Dalton Trans., 2021,50, 11843-11851
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Goonay Yousefalizadeh,Shideh Ahmadi,Nicholas J. Mosey,Kevin G. Stamplecoskie Nanoscale, 2021,13, 242-252
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Jacob S. Jordan,Evan R. Williams Analyst, 2021,146, 2617-2625
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Matthew J. Gaunt,Jinquan Yu,Jonathan B. Spencer Chem. Commun., 2001, 1844-1845
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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
27739-13-5 (Benzoic acid, 4-(acetyloxy)-, propyl ester) Related Products
- 744-45-6(Diphenyl isophthalate)
- 2444-19-1(4-Hydroxyphenyl benzoate)
- 93-99-2(Phenyl benzoate)
- 94-30-4(Ethyl 4-methoxybenzoate)
- 56441-55-5(Ethyl 4-(benzyloxy)benzoate)
- 23676-09-7(Ethyl 4-ethoxybenzoate)
- 28084-48-2(Benzoic acid,4-hydroxy-, 4-hydroxyphenyl ester)
- 28099-28-7(Benzoic acid,4-methoxy-, 4-hydroxyphenyl ester)
- 17696-62-7(Phenyl 4-hydroxybenzoate)
- 1539-04-4(1,4-diphenyl benzene-1,4-dicarboxylate)
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