Benzoic acid, ethyl ester

Formula: C₉H₁₀O₂
Molecular weight: 150.1745
IUPAC Standard InChI: InChI=1S/C9H10O2/c1-2-11-9(10)8-6-4-3-5-7-8/h3-7H,2H2,1H3
IUPAC Standard InChIKey: MTZQAGJQAFMTAQ-UHFFFAOYSA-N
CAS Registry Number: 93-89-0
Chemical structure:
This structure is also available as a 2d Mol file or as a computed 3d SD file
The 3d structure may be viewed using Java or Javascript.
Other names: Ethyl benzenecarboxylate; Ethyl benzoate; Benzoic ether; Essence of niobe; Ethylester kyseliny benzoove; 2-methoxy-1-phenyl-ethanone
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Normal alkane RI, non-polar column, temperature ramp

Go To: Top, References, Notes

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

Column type	Capillary	Capillary	Capillary	Capillary	Capillary
Active phase	Elite-5MS	DB-5	HP-5	HP-1	HP-1
Column length (m)	30.	30.	60.	50.	50.
Carrier gas	He	He	He	He	He
Substrate
Column diameter (mm)	0.32	0.32	0.25	0.2	0.2
Phase thickness (μm)	0.5	0.25	0.25	0.33	0.33
T_start (C)	40.	40.	60.	60.	60.
T_end (C)	280.	250.	250.	250.	250.
Heat rate (K/min)	4.	4.	3.	2.	2.
Initial hold (min)	5.	2.		4.	4.
Final hold (min)	10.	5.		30.	30.
I	1170.	1187.	1170.	1140.	1140.
Reference	Tava, Pecetti, et al., 2007	Xu, Fan, et al., 2007	Bertrand, Comte, et al., 2006	Castel, Fernandez, et al., 2006	Castel, Fernandez, et al., 2006
Comment	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI

Column type	Capillary	Capillary	Capillary	Capillary	Capillary
Active phase	HP-1	HP-1	HP-1	DB-1	DB-5
Column length (m)	50.	50.	50.	60.	30.
Carrier gas	He	He	He	Nitrogen	He
Substrate
Column diameter (mm)	0.2	0.2	0.2	0.25	0.32
Phase thickness (μm)	0.33	0.5	0.33		1.
T_start (C)	60.	60.	60.	40.	40.
T_end (C)	250.	250.	250.	200.	250.
Heat rate (K/min)	2.	2.	2.	2.	4.
Initial hold (min)	4.		4.	1.	2.
Final hold (min)	30.	120.	30.	9.	15.
I	1139.	1145.	1145.	1141.	1175.
Reference	Castel, Fernandez, et al., 2006	Castel, Fernandez, et al., 2006, 2	Castel, Fernandez, et al., 2006, 2	Chen, Sheu, et al., 2006	Fan and Qian, 2006
Comment	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI

Column type	Capillary	Capillary	Capillary	Capillary	Capillary
Active phase	DB-5	DB-5	HP-5	DB-5	HP-1
Column length (m)	30.	30.	30.	30.	50.
Carrier gas	N2	He	He	N2
Substrate
Column diameter (mm)	0.32	0.25	0.25	0.32	0.2
Phase thickness (μm)	1.	0.25	0.25	0.25	0.25
T_start (C)	40.	60.	60.	40.	60.
T_end (C)	230.	200.	250.	250.	250.
Heat rate (K/min)	6.	2.	10.	4.	2.
Initial hold (min)	2.		2.	2.	60.
Final hold (min)	15.	60.	10.	5.
I	1176.	1177.	1176.	1175.	1146.
Reference	Fan and Qian, 2006, 2	Rout, Naik, et al., 2006	Wang, Yang, et al., 2006	Fan and Qian, 2005	Fernandez, Lizzani-Cuvelier, et al., 2005
Comment	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI

Column type	Capillary	Capillary	Capillary	Capillary	Capillary
Active phase	HP-5	HP-5	HP-5MS	DB-5	DB-5
Column length (m)	30.	60.	30.	30.	30.
Carrier gas	He	He	He	He	He
Substrate
Column diameter (mm)	0.25	0.32	0.25	0.25	0.249
Phase thickness (μm)	0.25	0.25	0.25	0.25	0.25
T_start (C)	50.	30.	60.	60.	60.
T_end (C)	300.	260.	285.	240.	300.
Heat rate (K/min)	5.	2.	4.3	3.	3.
Initial hold (min)	5.	2.
Final hold (min)	5.	28.
I	1171.	1170.8	1170.	1165.	1170.
Reference	Figuérédo, Cabassu, et al., 2005	Leffingwell and Alford, 2005	Tesevic, Nikicevic, et al., 2005	Tellez, Khan, et al., 2004	Woerdenbag, Windono, et al., 2004
Comment	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI

Column type	Capillary	Capillary	Capillary	Capillary	Capillary
Active phase	DB-1	HP-1	SPB-5	SPB-5	HP-5
Column length (m)	30.	50.	30.	30.	30.
Carrier gas	N2	He	He	Helium	H2
Substrate
Column diameter (mm)	0.25	0.2	0.32	0.25	0.25
Phase thickness (μm)	0.25	0.5	0.25	0.25	0.25
T_start (C)	50.	60.	40.	60.	40.
T_end (C)	200.	220.	220.	250.	280.
Heat rate (K/min)	5.	2.	5.	4.	3.
Initial hold (min)			1.	2.	10.
Final hold (min)		45.	20.	20.	10.
I	1138.	1147.	1176.	1170.	1170.
Reference	Fekam Boyom, Ngouana, et al., 2003	Fernandez, Lizzani-Cuvelier, et al., 2003	Ledauphin, Guichard, et al., 2003	Pino, Marbot, et al., 2002	Bicalho, Pereira, et al., 2000
Comment	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI

Column type	Capillary	Capillary	Capillary	Capillary	Capillary
Active phase	BP-5	HP-1	HP-1	HP-1	DB-1
Column length (m)	50.	25.	30.	30.	60.
Carrier gas	He		He	He	He
Substrate
Column diameter (mm)	0.32	0.32	0.25	0.25	0.25
Phase thickness (μm)	1.		0.1	0.1	0.25
T_start (C)	40.	35.	50.	50.	50.
T_end (C)	190.	250.	300.	300.	250.
Heat rate (K/min)	2.	4.	5.	5.	3.5
Initial hold (min)	5.		2.	2.	5.
Final hold (min)			3.	3.
I	1179.	1146.	1150.	1150.	1143.
Reference	Lopez, Ferreira, et al., 1999	Ong, Acree, et al., 1998	Boatright and Crum, 1997	Boatright and Crum, 1997	Stashenko, Torres, et al., 1995
Comment	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI

Column type	Capillary	Capillary	Capillary	Capillary	Capillary
Active phase	DB-1	DB-1	Ultra-1	DB-1	SE-30
Column length (m)	30.	30.	25.	60.	25.
Carrier gas	He	He	He		N2
Substrate
Column diameter (mm)	0.25	0.25	0.32	0.32	0.22
Phase thickness (μm)	1.0	1.0	0.25
T_start (C)	40.	40.	80.	50.	100.
T_end (C)	250.	250.	260.	250.
Heat rate (K/min)	3.	3.	3.	4.	6.
Initial hold (min)				0.1
Final hold (min)	30.	30.		5.
I	1147.	1154.	1139.	1143.	1149.
Reference	Peppard, 1992	Peppard, 1992	Okumura, 1991	Binder and Flath, 1989	Korhonen, 1986
Comment	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI

Column type	Capillary	Capillary
Active phase	SE-30	OV-1
Column length (m)		183.
Carrier gas	Helium	N2
Substrate
Column diameter (mm)		0.762
Phase thickness (μm)
T_start (C)	70.	0.
T_end (C)	170.	230.
Heat rate (K/min)	2.	1.
Initial hold (min)
Final hold (min)
I	1184.	1147.
Reference	Alves and Jennings, 1979	Schreyen, Dirinck, et al., 1979
Comment	MSDC-RI	MSDC-RI

References

Go To: Top, Normal alkane RI, non-polar column, temperature ramp, Notes

Tava, Pecetti, et al., 2007
Tava, A.; Pecetti, L.; Ricci, M.; Pagnotta, M.A.; Russi, L., Volatile compounds from leaves and flowers of Bituminaria bituminosa (L.) Stirt. (Fabaceae) from Italy, Flavour Fragr. J., 2007, 22, 5, 363-370, https://doi.org/10.1002/ffj.1806 . [all data]

Xu, Fan, et al., 2007
Xu, Y.; Fan, W.; Qian, M.C., Characterization of Aroma Compounds in Apple Cider Using Solvent-Assisted Flavor Evaporation and Headspace Solid-Phase Microextraction, J. Agric. Food Chem., 2007, 55, 8, 3051-3057, https://doi.org/10.1021/jf0631732 . [all data]

Bertrand, Comte, et al., 2006
Bertrand, C.; Comte, G.; Piola, F., Solid-phase microextraction of volatile compounds from flowers of two Brunfelsia species, Biochem. Syst. Ecol., 2006, 34, 5, 371-375, https://doi.org/10.1016/j.bse.2005.12.005 . [all data]

Castel, Fernandez, et al., 2006
Castel, C.; Fernandez, X.; Lizzani-Cuvelier, L.; Loiseau, A.-M.; Perichet, C.; Delbecque, C.; Arnaudo, J.-F., Volatile constituents of benzoin gums: Siam and Sumatra, part 2. Study of headspace sampling methods, Flavour Fragr. J., 2006, 21, 1, 59-67, https://doi.org/10.1002/ffj.1502 . [all data]

Castel, Fernandez, et al., 2006, 2
Castel, C.; Fernandez, X.; Lizzani-Cuvelier, L.; Perichet, C.; Lavoine, S., Characterization of the Chemical Composition of a Byproduct from Siam Benzoin Gum, J. Agric. Food Chem., 2006, 54, 23, 8848-8854, https://doi.org/10.1021/jf061193y . [all data]

Chen, Sheu, et al., 2006
Chen, H.-C.; Sheu, M.-J.; Wu, C.-M., Characterization of Volatiles in Guava (Psidium guajava L. cv. Chung-Shan-Yueh-Pa) Fruit from Taiwan, J. Food Drug. Anal., 2006, 14, 4, 398-402. [all data]

Fan and Qian, 2006
Fan, W.; Qian, M.C., Characterization of Aroma Compounds of Chinese Wuliangye and Jiannanchun Liquors by Aroma Extract Dilution Analysis, J. Agric. Food Chem., 2006, 54, 7, 2695-2704, https://doi.org/10.1021/jf052635t . [all data]

Fan and Qian, 2006, 2
Fan, W.; Qian, M.C., Identification of aroma compounds in Chinese 'Yanghe Daqu' liquor by normal phase chromatography fractionation followed by gas chromatography/olfactometry, Flavour Fragr. J., 2006, 21, 2, 333-342, https://doi.org/10.1002/ffj.1621 . [all data]

Rout, Naik, et al., 2006
Rout, P.K.; Naik, S.N.; Rao, Y.R., Composition of the concrete, absolute, headspace and essential oil of the flowers of Michelia champaca Linn., Flavour Fragr. J., 2006, 21, 6, 906-911, https://doi.org/10.1002/ffj.1742 . [all data]

Wang, Yang, et al., 2006
Wang, Q.; Yang, Y.; Zhao, X.; Zhu, B.; Nan, P.; Zhao, J.; Wang, L.; Chen, F.; Liu, Z.; Zhong, Y., Chemical variation in the essential oil of Ephedra sinica from Northeastern China, Food Chem., 2006, 98, 1, 52-58, https://doi.org/10.1016/j.foodchem.2005.04.033 . [all data]

Fan and Qian, 2005
Fan, W.; Qian, M.C., Headspace Solid Phase Microextraction and Gas Chromatography-Olfactometry Dilution Analysis of Young and Aged Chinese Yanghe Daqu Liquors, J. Agric. Food Chem., 2005, 53, 20, 7931-7938, https://doi.org/10.1021/jf051011k . [all data]

Fernandez, Lizzani-Cuvelier, et al., 2005
Fernandez, X.; Lizzani-Cuvelier, L.; Loiseau, A.-M.; Perichet, C.; Delbecque, C.; Arnaudo, J.-F., Chemical composition of the essential oils from Turkish and Honduras Styrax, Flavour Fragr. J., 2005, 20, 1, 70-73, https://doi.org/10.1002/ffj.1370 . [all data]

Figuérédo, Cabassu, et al., 2005
Figuérédo, G.; Cabassu, P.; Chalchat, J.-C.; Pasquier, B., Studies of Mediterranean oregano populations- V. Chemical composition of essential oils of oregano: Origanum syriacum L. var. bevanii (Holmes) Ietswaart, O. syriacum L. var. sinaicum (Boiss.) Ietswaart, and O. syriacum L. var. syriacum from Lebanon and Israel, Flavour Fragr. J., 2005, 20, 164-168. [all data]

Leffingwell and Alford, 2005
Leffingwell, J.C.; Alford, E.D., Volatile constituents of Perique tobacco, Electron. J. Environ. Agric. Food Chem., 2005, 4, 2, 899-915. [all data]

Tesevic, Nikicevic, et al., 2005
Tesevic, V.; Nikicevic, N.; Jovanovic, A.; Djokovic, D.; Vujisic, L.; Vuckovic, I.; Bonic, M., Volatile components from old plum brandies, Food Technol. Biotechnol., 2005, 43, 4, 367-372. [all data]

Tellez, Khan, et al., 2004
Tellez, M.R.; Khan, I.A.; Schaneberg, B.T.; Crockett, S.L.; Rimando, A.M.; Kobaisy, M., Steam distillation-solid-phase microextraction for the detection of Ephedra sinica in herbal preparations, J. Chromatogr. A, 2004, 1025, 1, 51-56, https://doi.org/10.1016/S0021-9673(03)01035-5 . [all data]

Woerdenbag, Windono, et al., 2004
Woerdenbag, H.J.; Windono, T.; Bos, R.; Riswan, S.; Quax, W.J., Composition of the essential oils of Kaempferia rotunda L. and Kaempferia angustifolia Roscoe rhizomes from Indonesia, Flavour Fragr. J., 2004, 19, 2, 145-148, https://doi.org/10.1002/ffj.1284 . [all data]

Fekam Boyom, Ngouana, et al., 2003
Fekam Boyom, F.; Ngouana, V.; Amvam Zollo, P.H.; Menut, C.; Bessiere, J.M.; Gut, J.; Rosenthal, P.J., Composition and anti-plasmodial activities of essential oils from some Cameroonian medicinal plants, Phytochemistry, 2003, 64, 7, 1269-1275, https://doi.org/10.1016/j.phytochem.2003.08.004 . [all data]

Fernandez, Lizzani-Cuvelier, et al., 2003
Fernandez, X.; Lizzani-Cuvelier, L.; Loiseau, A.-M.; Périchet, C.; Delbecque, C., Volatile constituents of benzoin gums: Siam and Sumatra. Part 1., Flavour Fragr. J., 2003, 18, 4, 328-333, https://doi.org/10.1002/ffj.1230 . [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]

Pino, Marbot, et al., 2002
Pino, J.A.; Marbot, R.; Vazquez, C., Characterization of volatiles in Loquat fruit (Eriobotrya japonica Lindl.), Revista CENIC Ciencias Quimicas, 2002, 33, 3, 115-119. [all data]

Bicalho, Pereira, et al., 2000
Bicalho, B.; Pereira, A.S.; Aquino Neto, F.R.; Pinto, A.C.; Rezende, C.M., Application of high-temperature gas chromatography-mass spectrometry to the investigation of glycosidically bound components related to cashew applie (Anacardium occidentale L. Var. nanum) volatiles, J. Agric. Food Chem., 2000, 48, 4, 1167-1174, https://doi.org/10.1021/jf9909252 . [all data]

Lopez, Ferreira, et al., 1999
Lopez, R.; Ferreira, V.; Hernandez, P.; Cacho, J.F., Identification of impact odorants of young red wines made with Merlot, Cabernet Sauvignon and Grenache grape varieties: a comparative study, J. Sci. Food Agric., 1999, 79, 11, 1461-1467, https://doi.org/10.1002/(SICI)1097-0010(199908)79:11<1461::AID-JSFA388>3.0.CO;2-K . [all data]

Ong, Acree, et al., 1998
Ong, P.K.C.; Acree, T.E.; Lavin, E.H., Characterization of volatiles in rambutan fruit (Nephelium lappaceum L.), J. Agric. Food Chem., 1998, 46, 2, 611-615, https://doi.org/10.1021/jf970665t . [all data]

Boatright and Crum, 1997
Boatright, W.L.; Crum, A.D., Nonpolar-volatile lipids from soy protein isolates and hexane-defatted flakes, J. Amer. Oil Chem. Soc., 1997, 74, 4, 461-467, https://doi.org/10.1007/s11746-997-0107-z . [all data]

Stashenko, Torres, et al., 1995
Stashenko, E.E.; Torres, W.; Morales, J.R.M., A study of the compositional variation of the essential oil of ylang-ylang (Cananga odorata Hook Fil. et Thomson, forma genuina) during flower development, J. Hi. Res. Chromatogr., 1995, 18, 2, 101-104, https://doi.org/10.1002/jhrc.1240180206 . [all data]

Peppard, 1992
Peppard, T.L., Volatile flavor constituents of Monstera deliciosa, J. Agric. Food Chem., 1992, 40, 2, 257-262, https://doi.org/10.1021/jf00014a018 . [all data]

Okumura, 1991
Okumura, T., retention indices of environmental chemicals on methyl silicone capillary column, Journal of Environmental Chemistry (Japan), 1991, 1, 2, 333-358, https://doi.org/10.5985/jec.1.333 . [all data]

Binder and Flath, 1989
Binder, R.G.; Flath, R.A., Volatile components of pineapple guava, J. Agric. Food Chem., 1989, 37, 3, 734-736, https://doi.org/10.1021/jf00087a034 . [all data]

Korhonen, 1986
Korhonen, I.O.O., Gas-Liquid Chromatographic Analyses. XLVII. Retention Increments of Some Lower Saturated Branched-Chain, Unsaturated and Chlorinated Esters of Benzoic, 4-Nitrobenzoic and 3,5-Dinitrobenzoic Acids on SE-30 and OV-351 Capillary Columns, J. Chromatogr., 1986, 360, 63-78, https://doi.org/10.1016/S0021-9673(00)91652-2 . [all data]

Alves and Jennings, 1979
Alves, S.; Jennings, W.G., Volatile composition of certain Amazonian fruits, Food Chem., 1979, 4, 2, 149-159, https://doi.org/10.1016/0308-8146(79)90039-6 . [all data]

Schreyen, Dirinck, et al., 1979
Schreyen, L.; Dirinck, P.; Sandra, P.; Schamp, N., Flavor analysis of quince, J. Agric. Food Chem., 1979, 27, 4, 872-876, https://doi.org/10.1021/jf60224a058 . [all data]

Notes

Go To: Top, Normal alkane RI, non-polar column, temperature ramp, References

Symbols used in this document:

T_end Final temperature

T_start Initial temperature
Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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