Formic acid, phenylmethyl ester
- Formula: C8H8O2
- Molecular weight: 136.1479
- IUPAC Standard InChI: InChI=1S/C8H8O2/c9-7-10-6-8-4-2-1-3-5-8/h1-5,7H,6H2
- IUPAC Standard InChIKey: UYWQUFXKFGHYNT-UHFFFAOYSA-N
- CAS Registry Number: 104-57-4
- 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: Benzyl alcohol, formate; Benzyl formate; Benzyl methanoate; Formic acid, benzyl ester; Benzylester kyseliny mravenci
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IR Spectrum
Go To: Top, Mass spectrum (electron ionization), Gas Chromatography, References, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Data compiled by: NIST Mass Spectrometry Data Center, William E. Wallace, director
Gas Phase Spectrum
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Notice: Concentration information is not available for this spectrum and, therefore, molar absorptivity values cannot be derived.
Additional Data
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| Owner | NIST Standard Reference Data Program Collection (C) 2018 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved. |
|---|---|
| Origin | Sadtler Research Labs Under US-EPA Contract |
| State | gas |
Mass spectrum (electron ionization)
Go To: Top, IR Spectrum, Gas Chromatography, References, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Data compiled by: NIST Mass Spectrometry Data Center, William E. Wallace, director
Spectrum
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Additional Data
View image of digitized spectrum (can be printed in landscape orientation).
Due to licensing restrictions, this spectrum cannot be downloaded.
| Owner | NIST Mass Spectrometry Data Center Collection (C) 2014 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved. |
|---|---|
| Origin | Japan AIST/NIMC Database- Spectrum MS-NW-8492 |
| NIST MS number | 228676 |
Gas Chromatography
Go To: Top, IR Spectrum, Mass spectrum (electron ionization), References, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Data compiled by: NIST Mass Spectrometry Data Center, William E. Wallace, director
Van Den Dool and Kratz RI, non-polar column, temperature ramp
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | HP-5 | 1081. | David, Scanlan, et al., 2000 | 50. m/0.32 mm/1.05 μm, He, 2. K/min; Tstart: 50. C; Tend: 290. C |
| Packed | SE-30 | 1057. | van den Dool and Kratz, 1963 | Celite; Tstart: 75. C; Tend: 228. C |
Van Den Dool and Kratz RI, non-polar column, custom temperature program
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | HP-5MS | 1081.6 | Andriamaharavo, 2014 | 30. m/0.25 mm/0.25 μm, He; Program: 60C (1 min) => 5 C/min => 210C => 10 C/min => 280C (15 min) |
Van Den Dool and Kratz RI, polar column, temperature ramp
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | Carbowax 20M | 1671. | Chen, Kuo, et al., 1986 | He, 50. C @ 5. min, 2. K/min, 200. C @ 40. min; Column length: 50. m; Column diameter: 0.32 mm |
| Packed | Carbowax 20M | 1687. | van den Dool and Kratz, 1963 | Celite 545, 4.6 K/min; Tstart: 75. C; Tend: 228. C |
Van Den Dool and Kratz RI, polar column, custom temperature program
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | Carbowax 20M | 1705. | Whitfield, Shea, et al., 1981 | Column length: 150. m; Column diameter: 0.75 mm; Program: not specified |
Normal alkane RI, non-polar column, temperature ramp
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | HP-1 | 1043. | Castel, Fernandez, et al., 2006 | 50. m/0.2 mm/0.33 μm, He, 60. C @ 4. min, 2. K/min, 250. C @ 30. min |
| Capillary | HP-1 | 1045. | Castel, Fernandez, et al., 2006 | 50. m/0.2 mm/0.33 μm, He, 60. C @ 4. min, 2. K/min, 250. C @ 30. min |
| Capillary | HP-1 | 1046. | Castel, Fernandez, et al., 2006 | 50. m/0.2 mm/0.33 μm, He, 60. C @ 4. min, 2. K/min, 250. C @ 30. min |
| Capillary | HP-1 | 1044. | Castel, Fernandez, et al., 2006, 2 | 50. m/0.2 mm/0.5 μm, He, 2. K/min, 250. C @ 120. min; Tstart: 60. C |
| Capillary | HP-1 | 1044. | Castel, Fernandez, et al., 2006, 2 | 50. m/0.2 mm/0.33 μm, He, 60. C @ 4. min, 2. K/min, 250. C @ 30. min |
| Capillary | HP-5MS | 1079. | Setzer, Noletto, et al., 2006 | 30. m/0.25 mm/0.25 μm, He, 60. C @ 5. min, 3. K/min; Tend: 280. C |
| Capillary | HP-5 | 1077.3 | Leffingwell and Alford, 2005 | 60. m/0.32 mm/0.25 μm, He, 30. C @ 2. min, 2. K/min, 260. C @ 28. min |
| Capillary | OV-101 | 1044. | Agnaniet, Mounzeo, et al., 2003 | 25. m/0.25 mm/0.25 μm, N2, 5. K/min; Tstart: 50. C; Tend: 200. C |
| Capillary | SPB-5 | 1076. | Doneanu and Anitescu, 1998 | 50. m/0.32 mm/0.25 μm, He, 3. K/min, 240. C @ 20. min; Tstart: 60. C |
| Capillary | CBP-1 | 1076. | Lamarque, Maestri, et al., 1998 | He, 4. K/min; Column length: 30. m; Column diameter: 0.25 mm; Tstart: 60. C; Tend: 240. C |
Normal alkane RI, non-polar column, custom temperature program
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | SE-30 | 1058. | Vinogradov, 2004 | Program: not specified |
| Capillary | HP-5 | 1081.2 | David, Scanlan, et al., 2002 | 50. m/0.32 mm/1.05 μm, He; Program: not specified |
| Capillary | OV-1, SE-30, Methyl silicone, SP-2100, OV-101, DB-1, etc. | 1057. | Waggott and Davies, 1984 | Hydrogen; Column length: 50. m; Column diameter: 0.32 mm; Program: not specified |
Normal alkane RI, polar column, temperature ramp
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | Carbowax 20M | 1673. | Agnaniet, Mounzeo, et al., 2003 | 25. m/0.22 mm/0.25 μm, N2, 5. K/min; Tstart: 50. C; Tend: 200. C |
Normal alkane RI, polar column, custom temperature program
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | Carbowax 20M | 1674. | Vinogradov, 2004 | Program: not specified |
References
Go To: Top, IR Spectrum, Mass spectrum (electron ionization), Gas Chromatography, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
David, Scanlan, et al., 2000
David, F.; Scanlan, F.; Sandra, P.,
Retention time locking in flavor analysis, Proceedings 23rd ISCC; CD-ROM, 2000, retrieved from http://www.richrom.com/assets/CD23PDF. [all data]
van den Dool and Kratz, 1963
van den Dool, H.; Kratz, P. Dec.,
A generalization of the retention index system including linear temperature programmed gas-liquid partition chromatography,
J. Chromatogr., 1963, 11, 463-471, https://doi.org/10.1016/S0021-9673(01)80947-X
. [all data]
Andriamaharavo, 2014
Andriamaharavo, N.R.,
Retention Data. NIST Mass Spectrometry Data Center., NIST Mass Spectrometry Data Center, 2014. [all data]
Chen, Kuo, et al., 1986
Chen, C.-C.; Kuo, M.-C.; Liu, S.-E.; Wu, C.-M.,
Volatile components of salted and pickled prunes (Prunus mume Sieb. et Zucc.),
J. Agric. Food Chem., 1986, 34, 1, 140-144, https://doi.org/10.1021/jf00067a038
. [all data]
Whitfield, Shea, et al., 1981
Whitfield, F.B.; Shea, S.R.; Gillen, K.J.; Shaw, K.J.,
Volatile components from the roots of Acacia pulchella R.Br. and their effect on Phytophthora cinnamomi rands,
Aust. J. Bot., 1981, 29, 2, 195-208, https://doi.org/10.1071/BT9810195
. [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]
Setzer, Noletto, et al., 2006
Setzer, W.N.; Noletto, J.A.; Lawton, R.O.,
Chemical composition of the floral essential oil of Randia matudae from Monteverde, Costa Rica,
Flavour Fragr. J., 2006, 21, 2, 244-246, https://doi.org/10.1002/ffj.1567
. [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]
Agnaniet, Mounzeo, et al., 2003
Agnaniet, H.; Mounzeo, H.; Menut, C.; Bessiere, J.-M.; Criton, M.,
The essential oils of Rinorea subintegrifolia O. Ktze and Drypetes gossweileri S. Moore occurring in Gabon,
Flavour Fragr. J., 2003, 18, 3, 207-210, https://doi.org/10.1002/ffj.1185
. [all data]
Doneanu and Anitescu, 1998
Doneanu, C.; Anitescu, G.,
Supercritical carbon dioxide extraction of Angelica archangelica L. root oil,
J. Supercrit. Fluids, 1998, 12, 1, 59-67, https://doi.org/10.1016/S0896-8446(97)00040-5
. [all data]
Lamarque, Maestri, et al., 1998
Lamarque, A.L.; Maestri, D.M.; Zygadlo, J.A.; Grosso, N.R.,
Volatile constituents from flowers of Acacia caven (Mol.) Mol. var. caven, Acacia aroma Gill. ex Hook., Erythrina crista-galli L. and Calliandra tweedii Benth.,
Flavour Fragr. J., 1998, 13, 4, 266-268, https://doi.org/10.1002/(SICI)1099-1026(1998070)13:4<266::AID-FFJ739>3.0.CO;2-5
. [all data]
Vinogradov, 2004
Vinogradov, B.A.,
Production, composition, properties and application of essential oils, 2004, retrieved from http://viness.narod.ru. [all data]
David, Scanlan, et al., 2002
David, F.; Scanlan, F.; Sandra, P.; Szelewski, M.,
Analysis of essential oil compounds using retention time locked methods and retention time databases, 2002, retrieved from http://www.chem.agilent.com. [all data]
Waggott and Davies, 1984
Waggott, A.; Davies, I.W.,
Identification of organic pollutants using linear temperature programmed retention indices (LTPRIs) - Part II, 1984, retrieved from http://dwi.defra.gov.uk/research/completed-research/reports/dwi0383.pdf. [all data]
Notes
Go To: Top, IR Spectrum, Mass spectrum (electron ionization), Gas Chromatography, References
- Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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