Benzoic acid, 4-ethoxy-, ethyl ester

Formula: C₁₁H₁₄O₃
Molecular weight: 194.2271
IUPAC Standard InChI: InChI=1S/C11H14O3/c1-3-13-10-7-5-9(6-8-10)11(12)14-4-2/h5-8H,3-4H2,1-2H3
IUPAC Standard InChIKey: HRAQMGWTPNOILP-UHFFFAOYSA-N
CAS Registry Number: 23676-09-7
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: Benzoic acid, p-ethoxy-, ethyl ester; Ethyl 4-ethoxybenzoate; Ethyl para-ethoxybenzoate; Ethyl p-ethoxybenzoate; Benzoic acid, 4-ethyloxy-, ethyl ester
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Gas Chromatography

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

Column type	Active phase	I	Reference	Comment
Capillary	VF-5MS	1537.	Todua, 2011	30. m/0.25 mm/0.25 μm, He; T_start: 60. C; T_end: 270. C
Capillary	DB-5	1522.	Nogueira, Bittrich, et al., 2001	30. m/0.25 mm/0.25 μm, H2, 3. K/min; T_start: 60. C; T_end: 240. C

Column type	Active phase	I	Reference	Comment
Capillary	CP Sil 5 CB	1521.	Rohloff and Bones, 2005	30. m/0.25 mm/0.25 μm, He, 40. C @ 1. min, 4. K/min; T_end: 220. C

Column type	Active phase	I	Reference	Comment
Capillary	Polydimethyl siloxane with 5 % Ph groups	1522.	Robinson, Adams, et al., 2012	Program: not specified
Capillary	Polydimethyl siloxane with 5 % Ph groups	1535.	Robinson, Adams, et al., 2012	Program: not specified

Column type	Active phase	I	Reference	Comment
Capillary	DB-Wax	2593.	Welke, Manfroi, et al., 2012	30. m/0.25 mm/0.25 μm, Helium; Program: not specified

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Todua, 2011
Todua, N.G., Retention Data. NIST Mass Spectrometry Data Center., NIST Mass Spectrometry Data Center, 2011. [all data]

Nogueira, Bittrich, et al., 2001
Nogueira, P.C.L.; Bittrich, V.; Shepherd, G.J.; Lopes, A.V.; Marsaioli, A.J., The ecological and taxonomic importance of flower volatiles of Clusia species (Guttiferae), Phytochemistry, 2001, 56, 5, 443-452, https://doi.org/10.1016/S0031-9422(00)00213-2 . [all data]

Rohloff and Bones, 2005
Rohloff, J.; Bones, A.M., Volatile profiling of Arabidopsis thaliana - Putative olfactory compounds in plant communication, Phytochemistry, 2005, 66, 16, 1941-1955, https://doi.org/10.1016/j.phytochem.2005.06.021 . [all data]

Robinson, Adams, et al., 2012
Robinson, A.L.; Adams, D.O.; Boss, P.K.; Heymann, H.; Solomon, P.S.; Trengove, R.D., Influence of geographic origine on the sensory characteristics and wine composition of Vitus viniferas cv. Cabernet Sauvignon wines from Australia (Supplemental data), Am. J. Enol. Vitic., 2012, 64, 4, 467-476, https://doi.org/10.5344/ajev.2012.12023 . [all data]

Welke, Manfroi, et al., 2012
Welke, J.E.; Manfroi, V.; Zanus, M.; Lazarotto, M.; Zini, C.A., Characterization of the volatile profile of Brazilian merlot wines through comprehensive two dimensional gas chromatography time-of-flight mass spectrometric detection, J. Chromatogr. A, 2012, 1226, 124-139, https://doi.org/10.1016/j.chroma.2012.01.002 . [all data]

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Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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