Cas no 72313-37-2 (ethyl 4-(3-formylpropyl)benzoate)
72313-37-2 structure
Product Name:ethyl 4-(3-formylpropyl)benzoate
CAS No:72313-37-2
MF:C13H16O3
MW:220.264344215393
CID:3035669
PubChem ID:12897183
Update Time:2025-04-21
ethyl 4-(3-formylpropyl)benzoate Chemical and Physical Properties
Names and Identifiers
-
- ethyl 4-(3-formylpropyl)benzoate
- 4-[4-(ethoxycarbonyl)phenyl]butanal;ethyl 4-(4-oxobutyl)benzoate;
- Benzoicacid,4-(4-oxobutyl)-,ethylester
- 4-(4-Oxobutyl)benzoic acid ethyl ester
- Ethyl 4-(4-oxobutyl)benzoate
- DB-205096
- WIUWXKUFRLNZSR-UHFFFAOYSA-N
- Benzoic acid, 4-(4-oxobutyl)-, ethyl ester
- SCHEMBL6420555
- 72313-37-2
-
- Inchi： 1S/C13H16O3/c1-2-16-13(15)12-8-6-11(7-9-12)5-3-4-10-14/h6-10H,2-5H2,1H3
- InChI Key： WIUWXKUFRLNZSR-UHFFFAOYSA-N
- SMILES： O(CC)C(C1C=CC(=CC=1)CCCC=O)=O
Computed Properties
- Exact Mass: 220.11000
- Monoisotopic Mass: 220.109944368Da
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 3
- Heavy Atom Count: 16
- Rotatable Bond Count: 7
- Complexity: 217
- 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: 2.2
- Topological Polar Surface Area: 43.4?2
Experimental Properties
- PSA: 43.37000
- LogP: 2.38490
ethyl 4-(3-formylpropyl)benzoate Related Literature
-
Ana G. Neo,Ana Bornadiego,Jesús Díaz,Stefano Marcaccini,Carlos F. Marcos Org. Biomol. Chem., 2013,11, 6546-6555
-
Jason Wan Lab Chip, 2020,20, 4528-4538
-
Max Attwood,Hiroki Akutsu,Lee Martin,Toby J. Blundell,Pierre Le Maguere,Scott S. Turner Dalton Trans., 2021,50, 11843-11851
-
Ziyang Deng,Changwei Chen,Sunliang Cui RSC Adv., 2016,6, 93753-93755
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