Benzoic acid, 4-methoxy-, ethyl ester

Formula: C₁₀H₁₂O₃
Molecular weight: 180.2005
IUPAC Standard InChI: InChI=1S/C10H12O3/c1-3-13-10(11)8-4-6-9(12-2)7-5-8/h4-7H,3H2,1-2H3
IUPAC Standard InChIKey: FHUODBDRWMIBQP-UHFFFAOYSA-N
CAS Registry Number: 94-30-4
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: p-Anisic acid, ethyl ester; Ethyl anisate; Ethyl p-anisate; Ethyl p-methoxybenzoate; Ethyl 4-methoxybenzoate; Benzoic acid, p-methoxy-, ethyl ester; Ethyl p-anisoate; Ethyl ester of 4-Methoxybenzoic acid; p-Methoxybenzoic acid, ethyl ester; NSC 4160; 4-methoxy ethylbenzoate
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Gas Chromatography

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

Kovats' RI, non-polar column, isothermal

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Column type	Active phase	Temperature (C)	I	Reference	Comment
Packed	SE-30	180.	1430.	Oszczapowicz, Osek, et al., 1985	N2, Chromosorb A AW; Column length: 3. m

Van Den Dool and Kratz RI, non-polar column, temperature ramp

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Column type	Active phase	I	Reference	Comment
Capillary	VF-5MS	1468.	Todua, 2011	30. m/0.25 mm/0.25 μm, He; T_start: 60. C; T_end: 270. C

Van Den Dool and Kratz RI, non-polar column, custom temperature program

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Column type	Active phase	I	Reference	Comment
Capillary	5 % Phenyl methyl siloxane	1452.9	Zaikin, 2003	Column length: 30. m; Column diameter: 0.19 mm; Program: 50 C to 120 C at 5 C/min; 120 C to 290 C at 12 C/min

Normal alkane RI, non-polar column, temperature ramp

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Column type	Active phase	I	Reference	Comment
Capillary	HP-5 MS	1450.	Nawrath, Mgode, et al., 2012	30. m/0.25 mm/0.25 μm, Helium, 50. C @ 5. min, 5. K/min; T_end: 320. C
Capillary	SPB-5	1457.	Ledauphin, Guichard, et al., 2003	30. m/0.32 mm/0.25 μm, He, 40. C @ 1. min, 5. K/min, 220. C @ 20. min
Capillary	OV-101	1424.	Menon, Chacko, et al., 1999	N2, 1. K/min, 200. C @ 20. min; Column length: 50. m; Column diameter: 0.2 mm; T_start: 80. C
Capillary	DB-1	1410.	Flath, Mon, et al., 1983	50. C @ 0.1 min, 4. K/min, 250. C @ 5. min; Column length: 60. m; Column diameter: 0.32 mm

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

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Column type	Active phase	I	Reference	Comment
Capillary	SE-30	1426.	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	2110.	Menon, Chacko, et al., 1999	N2, 1. K/min, 200. C @ 20. min; Column length: 50. m; Column diameter: 0.2 mm; T_start: 80. C

Normal alkane RI, polar column, custom temperature program

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Column type	Active phase	I	Reference	Comment
Capillary	Carbowax 20M	2110.	Vinogradov, 2004	Program: not specified

References

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Oszczapowicz, Osek, et al., 1985
Oszczapowicz, J.; Osek, J.; Ciszkowski, K.; Krawczyk, W.; Ostrowski, M., Retention Indices of Dimethylbenzamidines and Benzylideneamines on a Non-Polar Column, J. Chromatogr., 1985, 330, 79-85, https://doi.org/10.1016/S0021-9673(01)81964-6 . [all data]

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

Zaikin, 2003
Zaikin, V.G., Personal Communication: Retention indices measured during the period 2001 to 2003, 2003. [all data]

Nawrath, Mgode, et al., 2012
Nawrath, T.; Mgode, G.F.; Weetjens, B.; Kaufmann, S.H.E.; Schulz, S., The volatiles of pathogenic and nonpathogenic mycobacteria aand related bacteria, Beilstein J. Org. Chem., 2012, 8, 290-297, https://doi.org/10.3762/bjoc.8.31 . [all data]

Ledauphin, Guichard, et al., 2003
Ledauphin, J.; Guichard, H.; Saint-Clair, J.-F.; Picoche, B.; Barillier, D., Chemical and sensorial aroma characterization of freshly distilled calvados. 2. Identification of volatile compounds and key odorants, J. Agric. Food Chem., 2003, 51, 2, 433-442, https://doi.org/10.1021/jf020373e . [all data]

Menon, Chacko, et al., 1999
Menon, A.N.; Chacko, S.; Narayanan, C.S., Free and glycosidically bound volatiles of cardamom (Eletteria cardamomum Maton var. miniscula Burkill), Flavour Fragr. J., 1999, 14, 1, 65-68, https://doi.org/10.1002/(SICI)1099-1026(199901/02)14:1<65::AID-FFJ789>3.0.CO;2-A . [all data]

Flath, Mon, et al., 1983
Flath, R.A.; Mon, T.R.; Lorenz, G.; Whitten, C.J.; Mackley, J.W., Volatile components of Acacia sp. blossoms, J. Agric. Food Chem., 1983, 31, 6, 1167-1170, https://doi.org/10.1021/jf00120a008 . [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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