Cas no 20651-70-1 (methyl 3-butylbenzoate)
methyl 3-butylbenzoate structure
Product Name:methyl 3-butylbenzoate
CAS No:20651-70-1
MF:C12H16O2
MW:192.254243850708
CID:1395457
PubChem ID:14197427
Update Time:2025-04-20
methyl 3-butylbenzoate Chemical and Physical Properties
Names and Identifiers
-
- methyl 3-butylbenzoate
- LogP
- Benzoic acid, 3-butyl-, methyl ester
- DB-208301
- SCHEMBL1792728
- 20651-70-1
-
- Inchi： 1S/C12H16O2/c1-3-4-6-10-7-5-8-11(9-10)12(13)14-2/h5,7-9H,3-4,6H2,1-2H3
- InChI Key： XCSPGBPHPDCAEQ-UHFFFAOYSA-N
- SMILES： O(C)C(C1=CC=CC(=C1)CCCC)=O
Computed Properties
- Exact Mass: 192.11508
- Monoisotopic Mass: 192.115029749g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 2
- Heavy Atom Count: 14
- Rotatable Bond Count: 5
- Complexity: 177
- 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: 4.3
- Topological Polar Surface Area: 26.3?2
Experimental Properties
- Density: 0.995
- Boiling Point: 275.2°C at 760 mmHg
- Flash Point: 121.6°C
- Refractive Index: 1.5
- PSA: 26.3
methyl 3-butylbenzoate Related Literature
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Lei Yang,Yuan Zeng,Haibo Wu,Chunwu Zhou,Lei Tao J. Mater. Chem. B, 2020,8, 1383-1388
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Ravi Kumar Yadav,R. Govindaraj Phys. Chem. Chem. Phys., 2020,22, 26876-26886
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4. An autonomous self-optimizing flow machine for the synthesis of pyridine–oxazoline (PyOX) ligands?Eric Wimmer,Daniel Cortés-Borda,Solène Brochard,Elvina Barré,Charlotte Truchet,Fran?ois-Xavier Felpin React. Chem. Eng., 2019,4, 1608-1615
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Kanjun Sun,Fengting Hua,Shuzhen Cui,Yanrong Zhu,Hui Peng,Guofu Ma RSC Adv., 2021,11, 37631-37642
20651-70-1 (methyl 3-butylbenzoate) Related Products
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