Cas no 103094-70-8 (Benzoic acid, 4-(4-oxopentyl)-, methyl ester)
103094-70-8 structure
Product Name:Benzoic acid, 4-(4-oxopentyl)-, methyl ester
CAS No:103094-70-8
MF:C13H16O3
MW:220.264344215393
CID:1139143
PubChem ID:10013734
Update Time:2025-04-20
Benzoic acid, 4-(4-oxopentyl)-, methyl ester Chemical and Physical Properties
Names and Identifiers
-
- Benzoic acid, 4-(4-oxopentyl)-, methyl ester
- methyl 4-(4-oxopentyl)benzoate
- 103094-70-8
- PCANUTXUTRHVTG-UHFFFAOYSA-N
- SCHEMBL3933575
- DTXSID80434182
-
- Inchi： 1S/C13H16O3/c1-10(14)4-3-5-11-6-8-12(9-7-11)13(15)16-2/h6-9H,3-5H2,1-2H3
- InChI Key： PCANUTXUTRHVTG-UHFFFAOYSA-N
- SMILES： O=C(C)CCCC1C=CC(C(=O)OC)=CC=1
Computed Properties
- Exact Mass: 220.10998
- Monoisotopic Mass: 220.109944368g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 3
- Heavy Atom Count: 16
- Rotatable Bond Count: 6
- Complexity: 240
- 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: 2.6
- Topological Polar Surface Area: 43.4?2
Experimental Properties
- PSA: 43.37
- LogP: 2.38490
Benzoic acid, 4-(4-oxopentyl)-, methyl ester Related Literature
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Yu Long,Bing Yuan,Jianrui Niu,Xin Tong,Jiantai Ma New J. Chem., 2015,39, 1179-1185
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Eric Besson,Stéphane Gastaldi,Emily Bloch,Selma Aslan,Hakim Karoui,Olivier Ouari,Micael Hardy Analyst, 2019,144, 4194-4203
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Sowmyalakshmi Venkataraman RSC Adv., 2015,5, 73807-73813
-
Min Kim,Jae-Joon Lee,Tengling Ye,Panagiotis E. Keivanidis,Kilwon Cho J. Mater. Chem. C, 2020,8, 1686-1696
-
Long Deng,Qian Zou,Biao Liu,Wenhui Ye,Chengfei Zhuo,Li Chen,Ze-Yuan Deng,Ya-Wei Fan,Jing Li Food Funct., 2018,9, 4234-4245
103094-70-8 (Benzoic acid, 4-(4-oxopentyl)-, methyl ester) Related Products
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