Butanoic acid, 3-methyl-, hexyl ester

Formula: C₁₁H₂₂O₂
Molecular weight: 186.2912
IUPAC Standard InChI: InChI=1S/C11H22O2/c1-4-5-6-7-8-13-11(12)9-10(2)3/h10H,4-9H2,1-3H3
IUPAC Standard InChIKey: RSDDTPVXLMVLQE-UHFFFAOYSA-N
CAS Registry Number: 10032-13-0
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.
Species with the same structure:
- Hexyl isovalerate
Other names: n-Hexyl iso-valerate; Hexyl 3-methylbutanoate; Hexyl 3-methylbutyrate; Hexyl isopentanoate; Hexyl isovalerate; Isovaleric acid, hexyl ester; 3-Methylbutanoic acid hexyl ester; 3-Methylbutyric acid hexyl ester; n-Hexyl isopentanoate
Information on this page:
Other data available:
- Mass spectrum (electron ionization)
- Gas Chromatography
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Normal alkane RI, non-polar column, temperature ramp

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

Column type	Capillary	Capillary	Capillary	Capillary	Capillary
Active phase	VF-5 MS	DB-5	HP-5 MS	SE-54	HP-5 MS
Column length (m)	60.	30.	30.	30.	30.
Carrier gas	Helium	Helium	Helium		Helium
Substrate
Column diameter (mm)	0.25	0.25	0.25	0.32	0.25
Phase thickness (μm)	0.25	0.25	0.25	0.25	0.25
T_start (C)	40.	60.	60.	0.	50.
T_end (C)	250.	240.	250.	200.	230.
Heat rate (K/min)	4.	3.	2.	6.	4.
Initial hold (min)	2.		8.	2.	4.
Final hold (min)			15.		10.
I	1244.	1242.	1245.	1244.	1244.
Reference	Srisajjalerwaja, Apichartsrangkoon, et al., 2012	Fraternale, Ricci, et al., 2011	Farhat, Ginies, et al., 2009	Laselan, Buettner, et al., 2009	Forero, Quijano, et al., 2008
Comment	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI

Column type	Capillary	Capillary	Capillary	Capillary	Capillary
Active phase	SPB-5	HP-5	DB-1	DB-1	DB-1
Column length (m)	30.	30.	30.	30.	30.
Carrier gas	He	H2	He	He	He
Substrate
Column diameter (mm)	0.25	0.25	0.25	0.25	0.25
Phase thickness (μm)	0.25	0.25	0.25	0.25	0.25
T_start (C)	50.	50.	50.	50.	50.
T_end (C)	250.	280.	240.	240.	240.
Heat rate (K/min)	2.	4.	3.	3.	5.
Initial hold (min)		2.	5.	5.	3.
Final hold (min)		10.
I	1240.	1243.	1224.	1227.	1224.
Reference	Raal, Orav, et al., 2007	Pino, Sauri-Duch, et al., 2006	Shiota, 1993	Shiota, 1993	Shiota, 1993
Comment	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI

Column type	Capillary	Capillary
Active phase	DB-1	DB-1
Column length (m)	30.	60.
Carrier gas	He
Substrate
Column diameter (mm)	0.25	0.32
Phase thickness (μm)	0.25
T_start (C)	50.	50.
T_end (C)	240.	230.
Heat rate (K/min)	5.	4.
Initial hold (min)	3.
Final hold (min)		10.
I	1227.	1226.
Reference	Shiota, 1993	Binder, Benson, et al., 1990
Comment	MSDC-RI	MSDC-RI

References

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

Srisajjalerwaja, Apichartsrangkoon, et al., 2012
Srisajjalerwaja, S.; Apichartsrangkoon, A.; Chaikham, P.; Chakrabandhu, Y.; Pathomrungsiyounggul, P.; Leksawasdi, N.; Supraditareporn, W.; Hirun, S., Color, capsaicin and volatile components of baked thai green chili (Capsicum anmuum Linn. var. Jak Ka Pat), J. Agricultural Sci., 2012, 4, 12, 75-84. [all data]

Fraternale, Ricci, et al., 2011
Fraternale, D.; Ricci, D.; Flamini, G.; Giomaro, G., Volatile profile of red apple from Marche region (Italy), Rec. Nat. Prod., 2011, 5, 3, 202-207. [all data]

Farhat, Ginies, et al., 2009
Farhat, A.; Ginies, C.; Romdhane, M.; Chemat, F., Eco-friendly and cleaner process for isolation of essential oil usung microwave energy. Experimantal and theoretical study., J. Chromatogr. A., 2009, 1216, 26, 5077-5085, https://doi.org/10.1016/j.chroma.2009.04.084 . [all data]

Laselan, Buettner, et al., 2009
Laselan, P.; Buettner, A.; Christlbauer, M., Investigation of the retronasal perseption of palm wine (Elaeis guineensis) aroma by application of sensory analysis and exhaled odorant measurement (EXOM), African J. of Food, Agriculture, Nutrition and development, 2009, 9, 2, 793-813. [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]

Raal, Orav, et al., 2007
Raal, A.; Orav, A.; Arak, E.; Kailas, T.; Müürisepp, M., Variation in the composition of the essential oil of Valeriana officinalis L. roots from Estonia, Proc. Est. Acad. Sci. Chem., 2007, 56, 2, 67-74. [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]

Shiota, 1993
Shiota, H., New esteric components in the volatiles of banana fruit (Musa sapientum L.), J. Agric. Food Chem., 1993, 41, 11, 2056-2062, https://doi.org/10.1021/jf00035a046 . [all data]

Binder, Benson, et al., 1990
Binder, R.G.; Benson, M.E.; Flath, R.A., Volatile Components of Safflower, J. Agric. Food Chem., 1990, 38, 5, 1245-1248, https://doi.org/10.1021/jf00095a020 . [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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