Benzeneacetic acid, butyl ester

Formula: C₁₂H₁₆O₂
Molecular weight: 192.2542
IUPAC Standard InChI: InChI=1S/C12H16O2/c1-2-3-9-14-12(13)10-11-7-5-4-6-8-11/h4-8H,2-3,9-10H2,1H3
IUPAC Standard InChIKey: LDOXTQYWWYXYSQ-UHFFFAOYSA-N
CAS Registry Number: 122-43-0
Chemical structure:
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Other names: Acetic acid, phenyl-, butyl ester; Butyl phenylacetate; Phenylethanoic acid butyl ester; Butyl benzene acetate; n-Butyl phenylacetate; Phenylacetic acid butyl ester
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Other data available:
- IR Spectrum
- Mass spectrum (electron ionization)
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Gas Chromatography

Data compiled by: NIST Mass Spectrometry Data Center, William E. Wallace, director

Kovats' RI, non-polar column, isothermal

Column type	Active phase	Temperature (C)	I	Reference	Comment
Capillary	DB-1	160.	1407.64	Mijin and Antonovic, 2006	30. m/0.256 mm/0.25 μm, N2
Capillary	DB-5	160.	1433.	Mijin and Antonovic, 2006	60. m/0.321 mm/0.25 μm, N2
Packed	SE-30	200.	1420.	Haken, Hartley, et al., 1983	Chromosorb W AW DMCS; Column length: 3.7 m

Normal alkane RI, non-polar column, temperature ramp

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Column type	Active phase	I	Reference	Comment
Capillary	BPX-5	1446.	Dickschat, Martens, et al., 2005	25. m/0.22 mm/0.25 μm, He, 50. C @ 5. min, 5. K/min; T_end: 320. C

Normal alkane RI, non-polar column, custom temperature program

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Column type	Active phase	I	Reference	Comment
Capillary	SE-30	1408.	Vinogradov, 2004	Program: not specified

Normal alkane RI, polar column, temperature ramp

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Column type	Active phase	I	Reference	Comment
Capillary	Carbowax 20M	1970.	Buttery, Parker, et al., 1981	50. C @ 30. min, 1. K/min; Column length: 150. m; Column diameter: 0.64 mm; T_end: 170. C

Normal alkane RI, polar column, custom temperature program

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Column type	Active phase	I	Reference	Comment
Capillary	Carbowax 20M	1932.	Vinogradov, 2004	Program: not specified

References

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Mijin and Antonovic, 2006
Mijin, D.; Antonovic, D.G., The temperature dependence of the retention index for n-alkyl esters of acetic, propionic, cyclohexanecarboxylic, benzoic and phenylacetic acid on DB-1 and DB-5 capillary columns, J. Serb. Chem. Soc., 2006, 71, 6, 629-637, https://doi.org/10.2298/JSC0606629M . [all data]

Haken, Hartley, et al., 1983
Haken, J.K.; Hartley, H.N.T.; Srisukh, D., Retention increments of aromatic esters, Chromatographia, 1983, 17, 11, 589-596, https://doi.org/10.1007/BF02261941 . [all data]

Dickschat, Martens, et al., 2005
Dickschat, J.S.; Martens, T.; Brinkhoff, T.; Simon, M.; Schulz, S., Volatiles released by a Streptomyces species isolated from the North Sea, Chemistry and Biodiversity, 2005, 2, 7, 837-865, https://doi.org/10.1002/cbdv.200590062 . [all data]

Vinogradov, 2004
Vinogradov, B.A., Production, composition, properties and application of essential oils, 2004, retrieved from http://viness.narod.ru. [all data]

Buttery, Parker, et al., 1981
Buttery, R.G.; Parker, F.D.; Teranishi, R.; Mon, T.R.; Ling, L.C., Volatile components of alfalfa leaf-cutter bee cells, J. Agric. Food Chem., 1981, 29, 5, 955-958, https://doi.org/10.1021/jf00107a017 . [all data]

Notes

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Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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