Pentanoic acid, 3-methylbutyl ester

Formula: C₁₀H₂₀O₂
Molecular weight: 172.2646
IUPAC Standard InChI: InChI=1S/C10H20O2/c1-4-5-6-10(11)12-8-7-9(2)3/h9H,4-8H2,1-3H3
IUPAC Standard InChIKey: UBLAMKHIFZBBSS-UHFFFAOYSA-N
CAS Registry Number: 2050-09-1
Chemical structure:
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Other names: Valeric acid, 3-methylbutyl ester; iso-Amyl N-valerate; 3-Methylbutyl pentanoate; Isopentyl pentanoate; 3-methylbutyl valerate; Isopentyl valerate
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Van Den Dool and Kratz RI, non-polar column, temperature ramp

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

Column type	Capillary	Capillary	Capillary	Capillary
Active phase	RSL-200	DB-5	CP Sil 5 CB	CP Sil 5 CB
Column length (m)	30.	30.	50.	25.
Carrier gas	H2	H2	He	N2
Substrate
Column diameter (mm)	0.32	0.25	0.32	0.22
Phase thickness (μm)	0.25	0.25	0.4
T_start (C)	40.	60.	60.	70.
T_end (C)	280.	240.	280.	295.
Heat rate (K/min)	6.	3.	3.	4.
Initial hold (min)	5.		10.
Final hold (min)	5.		60.
I	1108.	1106.	1090.	1104.
Reference	Ngassoum, Ousmaila, et al., 2004	Nogueira, Bittrich, et al., 2001	Pino, Marbot, et al., 2001	Montanarella, Bos, et al., 1986
Comment	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI

References

Go To: Top, Van Den Dool and Kratz RI, non-polar column, temperature ramp, Notes

Ngassoum, Ousmaila, et al., 2004
Ngassoum, M.B.; Ousmaila, H.; Ngamo, L.T.; Maponmetsem, P.M.; Jirovetz, L.; Buchbauer, G., Aroma compounds of essential oils of two varieties of the spice plant Ocimum canum Sims from northern Cameroon, J. Food Comp. Anal., 2004, 17, 2, 197-204, https://doi.org/10.1016/j.jfca.2003.08.002 . [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]

Pino, Marbot, et al., 2001
Pino, J.A.; Marbot, R.; Vázquez, C., Characterization of volatiles in strawberry guava (Psidium cattleianum Sabine) fruit, J. Agric. Food Chem., 2001, 49, 12, 5883-5887, https://doi.org/10.1021/jf010414r . [all data]

Montanarella, Bos, et al., 1986
Montanarella, L.; Bos, R.; Fischer, F.C., The Essential Oil in Lamina and Petiole of Heracleum dissectum Leaves, Planta Medica, 1986, 52, 04, 332-334, https://doi.org/10.1055/s-2007-969171 . [all data]

Notes

Go To: Top, Van Den Dool and Kratz 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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