Pentyl phenylacetate

Formula: C₁₃H₁₈O₂
Molecular weight: 206.2808
IUPAC Standard InChI: InChI=1S/C13H18O2/c1-2-3-7-10-15-13(14)11-12-8-5-4-6-9-12/h4-6,8-9H,2-3,7,10-11H2,1H3
IUPAC Standard InChIKey: LRVLBFSVAFUOGO-UHFFFAOYSA-N
CAS Registry Number: 5137-52-0
Chemical structure:
This structure is also available as a 2d Mol file or as a computed 3d SD file
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Other names: Amyl phenylacetate; Benzeneacetic acid, pentyl ester; Acetic acid, phenyl-, pentyl ester; N-Amyl phenylacetate; Phenylacetic acid, pentyl 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.	1507.65	Mijin and Antonovic, 2006	30. m/0.256 mm/0.25 μm, N2
Capillary	DB-5	160.	1529.29	Mijin and Antonovic, 2006	60. m/0.321 mm/0.25 μm, N2
Packed	SE-30	200.	1516.	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	CP Sil 8 CB	1537.	Wang, Guo, et al., 2004	30. m/0.32 mm/0.25 μm, 50. C @ 5. min, 5. K/min; T_end: 200. C
Capillary	OV-101	1506.	Egolf and Jurs, 1993	2. K/min; Column length: 50. m; Column diameter: 0.22 mm; T_start: 80. C; T_end: 200. C

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

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Column type	Active phase	I	Reference	Comment
Capillary	SE-30	1506.	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	2047.	Egolf and Jurs, 1993	2. K/min; Column length: 80. m; Column diameter: 0.2 mm; T_start: 70. C; 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	2047.	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]

Wang, Guo, et al., 2004
Wang, H.; Guo, Y.; Zhang, Z.; An, D., Fast analysis of volatile compounds in natural essences by automatic Static-Headspace-GC-MS, J. Instrum. Anal. (Chinese), 2004, 23, 1, 9-13. [all data]

Egolf and Jurs, 1993
Egolf, L.M.; Jurs, P.C., Quantitative structure-retention and structure-odor intensity relationships for a diverse group of odor-active compounds, Anal. Chem., 1993, 65, 21, 3119-3126, https://doi.org/10.1021/ac00069a027 . [all data]

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

Notes

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Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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