Pentanoic acid, phenylmethyl ester

Formula: C₁₂H₁₆O₂
Molecular weight: 192.2542
IUPAC Standard InChI: InChI=1S/C12H16O2/c1-2-3-9-12(13)14-10-11-7-5-4-6-8-11/h4-8H,2-3,9-10H2,1H3
IUPAC Standard InChIKey: YZJCDVRXBOPXSQ-UHFFFAOYSA-N
CAS Registry Number: 10361-39-4
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: Valeric acid, benzyl ester; Benzyanyl; Benzyl pentanoate; Benzyl valerate; Benzyl valerianate; Benzyl N-valerate; Phenylmethyl valerate; Phenylmethyl pentanoate; Phenylmethyl (benzyl) valerate
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Information on this page:
Other data available:
- 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, custom temperature program

Column type	Active phase	I	Reference	Comment
Capillary	DB-5MS	1384.	Maia, Andrade, et al., 2000	30. m/0.25 mm/0.25 μm, He; Program: 40C => 2C/min => 60C => 4C/min => 260C

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

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Column type	Active phase	I	Reference	Comment
Capillary	HP-5	1446.	Mahattanatawee, Goodner, et al., 2005	30. m/0.25 mm/0.25 μm, He, 50. C @ 5. min, 4. K/min, 250. C @ 15. min
Capillary	HP-5MS	1445.	Pino, Mesa, et al., 2005	30. m/0.25 mm/0.25 μm, He, 60. C @ 2. min, 4. K/min, 250. C @ 20. min
Capillary	DB-5	1388.	Flamini, Cioni, et al., 2004	30. m/0.25 mm/0.25 μm, N2, 3. K/min; T_start: 60. C; T_end: 240. C

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

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Column type	Active phase	I	Reference	Comment
Capillary	CP-Wax 52CB	1894.	Romeo, Ziino, et al., 2007	60. m/0.25 mm/0.25 μm, He; Program: 45C(5min) => 10C/min => 80C => 2C/min => 240C

Normal alkane RI, non-polar column, temperature ramp

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Column type	Active phase	I	Reference	Comment
Capillary	HP-5 MS	1396.	Forero, Quijano, et al., 2008	30. m/0.25 mm/0.25 μm, Helium, 50. C @ 4. min, 4. K/min, 230. C @ 10. min
Capillary	HP-5	1396.	Pino, Sauri-Duch, et al., 2006	30. m/0.25 mm/0.25 μm, H2, 50. C @ 2. min, 4. K/min, 280. C @ 10. min
Capillary	Ultra-1	1408.	Okumura, 1991	25. m/0.32 mm/0.25 μm, He, 3. K/min; T_start: 80. C; T_end: 260. C

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

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Column type	Active phase	I	Reference	Comment
Capillary	SE-30	1421.	Vinogradov, 2004	Program: not specified

Normal alkane RI, polar column, temperature ramp

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Column type	Active phase	I	Reference	Comment
Capillary	Supelcowax-10	1920.	Loughrin, Hamilton-Kemp, et al., 1990	He, 60. C @ 1. min, 2. K/min; Column length: 60. m; Column diameter: 0.32 mm; T_end: 220. C

References

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Maia, Andrade, et al., 2000
Maia, J.G.S.; Andrade, E.H.A.; Zoghbi, M.G.B., Volatile constituents of the leaves, fruits and flowers of cashew ( Anacardium occidentaleL.), J. Food Comp. Anal., 2000, 13, 3, 227-232, https://doi.org/10.1006/jfca.2000.0894 . [all data]

Mahattanatawee, Goodner, et al., 2005
Mahattanatawee, K.; Goodner, K.L.; Baldwin, E.A., Volatile constituents and character impact compounds of selected Florida's tropical fruit, Proc. Fla. State Hort. Soc., 2005, 118, 414-418. [all data]

Pino, Mesa, et al., 2005
Pino, J.A.; Mesa, J.; Muñoz, Y.; Martí, M.P.; Marbot, R., Volatile components from mango (Mangifera indica L.) cultivars, J. Agric. Food Chem., 2005, 53, 6, 2213-2223, https://doi.org/10.1021/jf0402633 . [all data]

Flamini, Cioni, et al., 2004
Flamini, G.; Cioni, P.L.; Morelli, I.; Maccioni, S.; Baldini, R., Phytochemical typologies in some populations of Myrtus communis L. on Caprione Promontory (East Liguria, Italy), Food Chem., 2004, 85, 4, 599-604, https://doi.org/10.1016/j.foodchem.2003.08.005 . [all data]

Romeo, Ziino, et al., 2007
Romeo, V.; Ziino, M.; Giuffrrida, D.; Condurso, C.; Verzera, A., Flavour profile of capers (Capparis spinosa L.) from the Eolian Archipelago by HS-SPME/GC?MS, Food Chem., 2007, 101, 3, 1272-1278, https://doi.org/10.1016/j.foodchem.2005.12.029 . [all data]

Forero, Quijano, et al., 2008
Forero, M.D.; Quijano, C.E.; Pino, J.A., Volatile compounds of Chile pepper (Capsicum annuum L. var. glabriusculum) at two ripening stages, Flavour Fragr. J., 2008, 24, 1, 25-30, https://doi.org/10.1002/ffj.1913 . [all data]

Pino, Sauri-Duch, et al., 2006
Pino, J.; Sauri-Duch, E.; Marbot, R., Changes in volatile compounds of Habanero chile pepper (Capsicum chinense Jack. cv. Habanero) at two ripening stages, Food Chem., 2006, 94, 3, 394-398, https://doi.org/10.1016/j.foodchem.2004.11.040 . [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]

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

Loughrin, Hamilton-Kemp, et al., 1990
Loughrin, J.H.; Hamilton-Kemp, T.R.; Andersen, R.A.; Hildebrand, D.F., Headspace compounds from flowers of Nicotiana tabacum and related species, J. Agric. Food Chem., 1990, 38, 2, 455-460, https://doi.org/10.1021/jf00092a027 . [all data]

Notes

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Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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