Cas no 3469-05-4 (BENZENEACETIC ACID, 2-ACETYL-, ETHYL ESTER)
3469-05-4 structure
Product Name:BENZENEACETIC ACID, 2-ACETYL-, ETHYL ESTER
CAS No:3469-05-4
MF:C12H14O3
MW:206.237763881683
CID:3369930
PubChem ID:11183349
Update Time:2025-04-21
BENZENEACETIC ACID, 2-ACETYL-, ETHYL ESTER Chemical and Physical Properties
Names and Identifiers
-
- BENZENEACETIC ACID, 2-ACETYL-, ETHYL ESTER
- ethyl 2-(2-acetylphenyl)acetate
- ethyl (2-acetylphenyl)acetate
- 3469-05-4
-
- Inchi： 1S/C12H14O3/c1-3-15-12(14)8-10-6-4-5-7-11(10)9(2)13/h4-7H,3,8H2,1-2H3
- InChI Key： UDOPMYKHPSQRMV-UHFFFAOYSA-N
- SMILES： C1(CC(OCC)=O)=CC=CC=C1C(C)=O
Computed Properties
- Exact Mass: 206.094294304Da
- Monoisotopic Mass: 206.094294304Da
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 3
- Heavy Atom Count: 15
- Rotatable Bond Count: 5
- Complexity: 235
- 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: 1.8
- Topological Polar Surface Area: 43.4?2
BENZENEACETIC ACID, 2-ACETYL-, ETHYL ESTER Related Literature
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Domenico Lombardo,Gianmarco Munaò,Pietro Calandra,Luigi Pasqua,Maria Teresa Caccamo Phys. Chem. Chem. Phys., 2019,21, 11983-11991
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Gloria Belén Ramírez-Rodríguez,José Manuel Delgado-López,Jaime Gómez-Morales CrystEngComm, 2013,15, 2206-2212
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Vitaly Gurylev,Chung-Yi Su,Tsong-Pyng Perng Phys. Chem. Chem. Phys., 2016,18, 16033-16038
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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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