Cas no 147498-90-6 (3-Methyl-benzenebutanoic acid ethyl ester)
147498-90-6 structure
Product Name:3-Methyl-benzenebutanoic acid ethyl ester
CAS No:147498-90-6
MF:C13H18O2
MW:206.280824184418
CID:1011364
Update Time:2023-08-03
3-Methyl-benzenebutanoic acid ethyl ester Chemical and Physical Properties
Names and Identifiers
-
- 3-METHYL-BENZENEBUTANOIC ACID ETHYL ESTER
- VYEGSGOXUUBRNN-UHFFFAOYSA-N
- ethyl-4-(3-methylphenyl)butanoate
- 3-Methyl-benzenebutanoic acid ethyl ester
-
- Inchi： 1S/C13H18O2/c1-3-15-13(14)9-5-8-12-7-4-6-11(2)10-12/h4,6-7,10H,3,5,8-9H2,1-2H3
- InChI Key： VYEGSGOXUUBRNN-UHFFFAOYSA-N
- SMILES： O(CC)C(CCCC1C=CC=C(C)C=1)=O
Computed Properties
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 2
- Heavy Atom Count: 15
- Rotatable Bond Count: 6
- Complexity: 189
- Topological Polar Surface Area: 26.3
3-Methyl-benzenebutanoic acid ethyl ester Related Literature
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Shintaro Takata,Yoshihiro Miura Phys. Chem. Chem. Phys., 2014,16, 24784-24789
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Olga Guselnikova,Gérard Audran,Jean-Patrick Joly,Andrii Trelin,Evgeny V. Tretyakov,Vaclav Svorcik,Oleksiy Lyutakov,Sylvain R. A. Marque Chem. Sci., 2021,12, 4154-4161
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J. Zagora,M. Vosla?,L. Schreiberová,I. Schreiber Phys. Chem. Chem. Phys., 2002,4, 1284-1291
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