Cas no 5444-76-8 ( )
structure
Product Name:
CAS No:5444-76-8
MF:C13H18O2
MW:206.280824184418
CID:941325
PubChem ID:227543
Update Time:2025-04-19
Chemical and Physical Properties
Names and Identifiers
-
- 2-ethylbutyl benzoate
- AC1L5FKF
- AC1Q62WG
- AR-1E1523
- Benzoesaeure-(2-ethyl-butylester)
- NSC19156
- SCHEMBL3749140
- 5444-76-8
- Benzoic acid, 2-ethylbutyl ester
- NSC-19156
- DTXSID70969594
- DS-004072
-
-
- Inchi： 1S/C13H18O2/c1-3-11(4-2)10-15-13(14)12-8-6-5-7-9-12/h5-9,11H,3-4,10H2,1-2H3
- InChI Key： CCSSRPVVDCBKLS-UHFFFAOYSA-N
- SMILES： O(C(C1C=CC=CC=1)=O)CC(CC)CC
Computed Properties
- Exact Mass: 206.13100
- Monoisotopic Mass: 206.131
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 2
- Heavy Atom Count: 15
- Rotatable Bond Count: 6
- Complexity: 179
- 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: 0.981
- Boiling Point: 278.3°C at 760 mmHg
- Flash Point: 117.2°C
- Refractive Index: 1.493
- PSA: 26.30000
- LogP: 3.27960
Related Literature
-
Michael Kappl,Paul M. Young,Daniela Traini,Sanyog Jain RSC Adv., 2016,6, 25789-25798
-
Xixi Li,Nanwei Zhu,Ruohan Li,Qinpu Zhang Anal. Methods, 2020,12, 3376-3381
-
L. Di Michele,D. Fiocco,F. Varrato,E. Eiser,G. Foffi Soft Matter, 2014,10, 3633-3648
-
Hyejin Moon,Aaron R. Wheeler,Robin L. Garrell,Chang-Jin “CJ” Kim Lab Chip, 2006,6, 1213-1219
-
Supaporn Sawadjoon,Joseph S. M. Samec Org. Biomol. Chem., 2011,9, 2548-2554
5444-76-8 ( ) Related Products
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- 2049-96-9(Pentyl benzoate)
- 26761-40-0(Diisodecyl Phthalate (mixture of branched chain isomers))
- 6422-86-2(Dioctyl Terepthalate)
- 68515-49-1(1,2-Benzenedicarboxylic acid, di-C9-11-branched alkyl esters, C10-rich)
- 27554-26-3(Diisooctyl phthalate)
- 6789-88-4(Hexyl benzoate)
- 94-46-2(Isopentyl benzoate)
- 94-50-8(Octyl benzoate)
- 137-89-3(Bis(2-ethylhexyl) Benzene-1,3-dicarboxylate)
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