Butanoic acid, 3-methyl-

Formula: C₅H₁₀O₂
Molecular weight: 102.1317
IUPAC Standard InChI: InChI=1S/C5H10O2/c1-4(2)3-5(6)7/h4H,3H2,1-2H3,(H,6,7)
IUPAC Standard InChIKey: GWYFCOCPABKNJV-UHFFFAOYSA-N
CAS Registry Number: 503-74-2
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: Isovaleric acid; β-Methylbutyric acid; Acetic acid, isopropyl-; Delphinic acid; Isopentanoic acid; Isopropylacetic acid; 3-Methylbutanoic acid; 3-Methylbutyric acid; iso-C4H9COOH; Butyric acid, 3-methyl-; Isovalerianic acid; Kyselina isovalerova; 3-Methyl-n-butyric acid; NSC 62783; Isobutylformic acid; 3-methylbutanoic acid (isovaleric acid); Methylbutanoic acid
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Normal alkane RI, 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	HP-FFAP	DB-Wax	VF-Wax MS	DB-Wax	DB-Wax
Column length (m)	25.	60.	60.	30.	60.
Carrier gas	Helium	Helium	Helium	Helium	Helium
Substrate
Column diameter (mm)	0.32	0.25	0.25	0.25	0.25
Phase thickness (μm)	0.50	0.25	0.25	0.25	0.50
T_start (C)	45.	50.	60.	40.	40.
T_end (C)	220.	220.	220.	210.	210.
Heat rate (K/min)	15.	3.	3.	3.	2.
Initial hold (min)		2.	5.		5.
Final hold (min)		20.	25.		70.
I	1688.	1653.	1667.	1665.	1690.
Reference	Wanakhachornkrai and Lertsiri, 9999	Onishi, Inoue, et al., 2011	Duarte, Dias, et al., 2010	Kumazawa, Sakai, et al., 2010	Moon and Shibamoto, 2010
Comment	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI

Column type	Capillary	Capillary	Capillary	Capillary	Capillary
Active phase	CP Wax 52 CB	CP Wax 52 CB	FFAP	DB-FFAP	CP-Wax
Column length (m)	30.	30.	30.	30.	60.
Carrier gas	Helium	Helium	Helium		Helium
Substrate
Column diameter (mm)	0.32	0.32	0.32	0.32	0.25
Phase thickness (μm)	0.50	0.50	0.25	0.25	0.25
T_start (C)	40.	40.	40.	0.	50.
T_end (C)	230.	230.	240.	200.	230.
Heat rate (K/min)	4.	4.	6.	6.	6.
Initial hold (min)	2.	2.	2.	2.	2.
Final hold (min)	15.	15.			15.
I	1675.	1675.	1662.	1656.	1630.
Reference	Birtic, Ginies, et al., 2009	Birtic, Ginies, et al., 2009	Christlbauer and Schieberle, 2009	Laselan, Buettner, et al., 2009	Mo, Fan, et al., 2009
Comment	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI

Column type	Capillary	Capillary	Capillary	Capillary	Capillary
Active phase	DB-Wax	CP-Wax 57 CB	DB-Wax	HP-Innowax	CP-Wax 52CB
Column length (m)	60.	50.	30.	50.	30.
Carrier gas	Helium	Hydrogen	Helium	Helium	He
Substrate
Column diameter (mm)	0.25	0.25	0.25	0.20
Phase thickness (μm)	0.50	0.20	0.25	0.20	0.32
T_start (C)	40.	35.	40.	45.	50.
T_end (C)	210.	150.	180.	190.	220.
Heat rate (K/min)	2.	4.	3.5	4.	6.
Initial hold (min)	5.	5.	10.	2.	2.
Final hold (min)	70.	17.5	30.	50.	20.
I	1687.	1670.	1689.	1690.	1668.
Reference	Moon and Shibamoto, 2009	Callejon, Morales, et al., 2008	Caldeira, de Sousa, et al., 2008	Soria, Sanz, et al., 2008	Audino, Alzogaray, et al., 2007
Comment	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI

Column type	Capillary	Capillary	Capillary	Capillary	Capillary
Active phase	CP-Wax 52CB	RTX-Wax	Supelcowax-10	BP-20	DB-FFAP
Column length (m)	60.	30.	30.	30.	30.
Carrier gas	He	He	He	He	He
Substrate
Column diameter (mm)	0.32	0.25	0.25	0.25	0.32
Phase thickness (μm)	0.5	0.5	0.25	0.25	0.25
T_start (C)	40.	40.	50.	70.	40.
T_end (C)	220.	220.	250.	220.	230.
Heat rate (K/min)	4.	10.	2.	4.	6.
Initial hold (min)	8.	5.		4.	1.
Final hold (min)	20.	10.		5.
I	1672.	1652.	1700.	1687.	1660.
Reference	Povolo, Contarini, et al., 2007	Prososki, Etzel, et al., 2007	Raal, Orav, et al., 2007	Rawat, Gulati, et al., 2007	Zeller and Rychlik, 2007
Comment	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI

Column type	Capillary	Capillary	Capillary	Capillary	Capillary
Active phase	DB-Wax	DB-Wax	DB-Wax	HP-Innowax	ZB-Wax
Column length (m)	30.	30.	15.	30.	60.
Carrier gas	He	N2	He	He	He
Substrate
Column diameter (mm)	0.32	0.32	0.32	0.25	0.32
Phase thickness (μm)	0.25	0.25	0.25	0.5	0.5
T_start (C)	40.	40.	40.	40.	40.
T_end (C)	230.	230.	230.	200.	250.
Heat rate (K/min)	4.	6.	6.	2.	3.
Initial hold (min)	2.	2.		3.	2.
Final hold (min)	15.	15.	20.	15.	10.
I	1655.	1686.	1652.	1655.	1688.
Reference	Fan and Qian, 2006	Fan and Qian, 2006, 2	Kishimoto, Wanikawa, et al., 2006	Komes, Ulrich, et al., 2006	Wierda R.L., Fletcher G., et al., 2006
Comment	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI

Column type	Capillary	Capillary	Capillary	Capillary	Capillary
Active phase	DB-Wax	Carbowax 20M	DB-Wax	ZB-Wax	ZB-Wax
Column length (m)	30.	50.	60.	30.	30.
Carrier gas	N2	Helium	Nitrogen	Helium	Helium
Substrate
Column diameter (mm)	0.32	0.25	0.32	0.32	0.32
Phase thickness (μm)	0.25	0.25	0.50	0.25	0.25
T_start (C)	40.	40.	35.	40.	40.
T_end (C)	230.	190.	235.	250.	250.
Heat rate (K/min)	4.	4.	2.	5.	5.
Initial hold (min)	2.	2.	4.	2.	2.
Final hold (min)	5.	30.	30.	5.	5.
I	1679.	1670.	1688.	1685.	1689.
Reference	Fan and Qian, 2005	de la Fuente, Martinez-Castro, et al., 2005	Qian and Wang, 2005	N/A	N/A
Comment	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI

Column type	Capillary	Capillary	Capillary	Capillary	Capillary
Active phase	DB-Wax	TC-Wax	DB-Wax	DB-Wax	DB-Wax
Column length (m)	30.	60.	60.	30.	60.
Carrier gas	H2	He	He	H2	He
Substrate
Column diameter (mm)	0.32	0.25	0.32	0.25	0.25
Phase thickness (μm)	0.5	0.5	0.25	0.5	0.25
T_start (C)	40.	40.	40.	50.	40.
T_end (C)	200.	230.	230.	200.	210.
Heat rate (K/min)	4.	3.	6.	3.	3.
Initial hold (min)	5.	8.		10.
Final hold (min)			20.	10.
I	1691.	1665.	1656.	1690.	1676.
Reference	Culleré, Escudero, et al., 2004	Ishikawa, Ito, et al., 2004	Akiyama, Murakami, et al., 2003	Alves and Franco, 2003	Kumazawa and Masuda, 2003
Comment	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI

Column type	Capillary	Capillary	Capillary	Capillary	Capillary
Active phase	DB-Wax	DB-Wax	DB-Wax	TC-Wax	Supelcowax-10
Column length (m)	30.	30.	30.	60.	30.
Carrier gas	He	He	H2	He	He
Substrate
Column diameter (mm)	0.25	0.25	0.32	0.25	0.25
Phase thickness (μm)	0.25	0.25	0.5		0.25
T_start (C)	40.	40.	40.	80.	40.
T_end (C)	210.	185.	200.	250.	200.
Heat rate (K/min)	3.	4.	4.	4.	3.
Initial hold (min)		4.	5.		10.
Final hold (min)		20.		30.
I	1684.	1660.	1688.	1669.	1663.
Reference	Kumazawa and Masuda, 2003	Lee and Noble, 2003	López, Ortín, et al., 2003	Miyazawa and Okuno, 2003	Vichi, Pizzale, et al., 2003
Comment	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI

Column type	Capillary	Capillary	Capillary	Capillary	Capillary
Active phase	HP-FFAP	DB-FFAP	DB-FFAP	DB-Wax	TC-Wax
Column length (m)	25.	30.	30.	30.	60.
Carrier gas	He	He	He	H2	He
Substrate
Column diameter (mm)	0.32	0.32	0.32	0.32	0.25
Phase thickness (μm)	0.5	0.25	0.25	0.5	0.25
T_start (C)	45.	40.	40.	40.	50.
T_end (C)	220.	230.	230.	200.	230.
Heat rate (K/min)	15.	6.	6.	4.	2.
Initial hold (min)		2.	2.	5.
Final hold (min)		10.	10.
I	1688.	1652.	1652.	1687.	1665.
Reference	Wanakhachornkrai and Lertsiri, 2003	Czerny and Schieberle, 2002	Czerny and Schieberle, 2002	Ferreira, Ortín, et al., 2002	Fukami, Ishiyama, et al., 2002
Comment	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI

Column type	Capillary	Capillary	Capillary	Capillary	Capillary
Active phase	FFAP	HP-FFAP	DB-FFAP	TC-Wax	DB-Wax
Column length (m)	30.	25.	30.	60.	60.
Carrier gas	He		He	He	He
Substrate
Column diameter (mm)	0.32	0.32	0.32	0.25	0.25
Phase thickness (μm)	1.	0.52	0.25	0.25	0.25
T_start (C)	35.	60.	40.	40.	40.
T_end (C)	240.	240.	230.	230.	200.
Heat rate (K/min)	5.	5.	6.	3.	2.
Initial hold (min)	3.	1.	2.	10.	2.
Final hold (min)		5.	5.	10.
I	1630.	1630.	1654.	1659.	1658.
Reference	Lecanu, Ducruet, et al., 2002	Qian and Reineccius, 2002	Sanz, Czerny, et al., 2002	Suhardi, Suzuki, et al., 2002	Umano, Hagi, et al., 2002
Comment	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI

Column type	Capillary	Capillary	Capillary	Capillary	Capillary
Active phase	DB-Wax	EC-1000	DB-Wax	FFAP	DB-Wax
Column length (m)	30.	30.	30.	30.	30.
Carrier gas	H2	He	He	H2	H2
Substrate
Column diameter (mm)	0.32	0.25	0.53	0.32	0.32
Phase thickness (μm)	0.5	0.25	1.	0.25	0.5
T_start (C)	40.	35.	40.	40.	40.
T_end (C)	200.	230.	225.	240.	200.
Heat rate (K/min)	4.	5.	6.	3.	4.
Initial hold (min)	5.	5.	5.	5.	5.
Final hold (min)	60.	15.	30.		60.
I	1686.	1680.	1662.	1671.	1686.
Reference	Aznar, López, et al., 2001	Bendall, 2001	Cadwallader and Heo, 2001	Ducruet, Fournier, et al., 2001	Ferreira, Aznar, et al., 2001
Comment	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI

Column type	Capillary	Capillary	Capillary	Capillary	Capillary
Active phase	DB-FFAP	DB-Wax	FFAP	DB-Wax	DB-Wax
Column length (m)	30.	60.	30.	30.	30.
Carrier gas	He	He	He	H2	H2
Substrate
Column diameter (mm)	0.32	0.25	0.32	0.32	0.32
Phase thickness (μm)	0.25	0.25	0.25	0.5	0.5
T_start (C)	40.	40.	40.	60.	60.
T_end (C)	195.	200.	230.	245.	245.
Heat rate (K/min)	5.	2.	6.	3.	3.
Initial hold (min)	5.		2.	3.	3.
Final hold (min)	40.		5.	20.	20.
I	1657.	1657.	1657.	1661.	1661.
Reference	Suriyaphan, Drake, et al., 2001	Wei, Mura, et al., 2001	Czerny and Grosch, 2000	Kotseridis and Baumes, 2000	Kotseridis and Baumes, 2000
Comment	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI

Column type	Capillary	Capillary	Capillary	Capillary	Capillary
Active phase	DB-Wax	DB-Wax	DB-Wax	DB-Wax	Carbowax 20M
Column length (m)	60.	60.	30.	30.	60.
Carrier gas	Nitrogen				He
Substrate
Column diameter (mm)	0.25	0.32	0.53	0.53	0.32
Phase thickness (μm)					0.5
T_start (C)	40.	30.	60.	60.	40.
T_end (C)	200.	170.	210.	210.	190.
Heat rate (K/min)	2.	2.	4.	4.	2.
Initial hold (min)	10.	4.			5.
Final hold (min)		60.
I	1680.	1665.	1666.	1669.	1655.
Reference	Tamura, Boonbumrung, et al., 2000	Buttery, Orts, et al., 1999	Iwatsuki, Mizota, et al., 1999	Iwatsuki, Mizota, et al., 1999	Lopez, Ferreira, et al., 1999
Comment	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI

Column type	Capillary	Capillary	Capillary	Capillary	Capillary
Active phase	HP-Innowax	DB-Wax	DB-Wax	Supelcowax-10	HP-Innowax
Column length (m)	25.	60.	60.	60.	25.
Carrier gas		He		H2
Substrate
Column diameter (mm)	0.25	0.25	0.25	0.32	0.32
Phase thickness (μm)		0.25		0.5
T_start (C)	35.	40.	30.	35.	35.
T_end (C)	250.	200.	170.	250.	250.
Heat rate (K/min)	4.	2.	2.	5.	4.
Initial hold (min)		2.	4.	5.
Final hold (min)			30.	20.
I	1660.	1674.	1665.	1697.	1660.
Reference	Ong and Acree, 1999	Umano, Nakahara, et al., 1999	Buttery and Ling, 1998	Campeanu, Burcea, et al., 1998	Ong and Acree, 1998
Comment	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI

Column type	Capillary	Capillary	Capillary	Capillary	Capillary
Active phase	PEG-20M	DB-Wax	DB-Wax	DB-Wax	TC-Wax
Column length (m)	50.	50.	30.	30.	60.
Carrier gas	Nitrogen		He	He
Substrate
Column diameter (mm)	0.25	0.32	0.25	0.25	0.25
Phase thickness (μm)	0.25	1.	0.25	0.25
T_start (C)	60.	20.	20.	50.	80.
T_end (C)	180.	230.	200.	200.	240.
Heat rate (K/min)	2.	6.	4.	4.	3.
Initial hold (min)		2.	4.	4.	5.
Final hold (min)			10.	10.
I	1636.	1678.	1633.	1643.	1679.
Reference	Kubota, Matsujage, et al., 1996	Milo and Grosch, 1996	Morales, Albarracín, et al., 1996	Morales, Albarracín, et al., 1996	Shuichi, Masazumi, et al., 1996
Comment	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI

Column type	Capillary	Capillary	Capillary	Capillary	Capillary
Active phase	Carbowax 20M	Carbowax 20M	Supelcowax-10	Supelcowax-10	Carbowax 20M
Column length (m)	60.	50.	60.	60.	50.
Carrier gas		He			He
Substrate
Column diameter (mm)	0.25	0.25	0.75	0.75	0.25
Phase thickness (μm)			1.	1.
T_start (C)	60.	60.	80.	80.	60.
T_end (C)	180.	180.	200.	200.	180.
Heat rate (K/min)	2.	2.	2.	2.	2.
Initial hold (min)	4.	4.	5.	5.	4.
Final hold (min)
I	1631.	1631.	1665.	1673.	1631.
Reference	Kawakami, Ganguly, et al., 1995	Kawakami, Kobayashi, et al., 1993	Miranda-López, Libbey, et al., 1992	Miranda-López, Libbey, et al., 1992	Kawakami and Kobayashi, 1991
Comment	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI

Column type	Capillary	Capillary
Active phase	FFAP	Carbowax 20M
Column length (m)	50.	150.
Carrier gas	He
Substrate
Column diameter (mm)	0.28	0.64
Phase thickness (μm)
T_start (C)	60.	50.
T_end (C)	240.	170.
Heat rate (K/min)	2.	1.
Initial hold (min)	5.	30.
Final hold (min)		60.
I	1660.	1650.
Reference	Vernin, Metzger, et al., 1988	Buttery, Ling, et al., 1983
Comment	MSDC-RI	MSDC-RI

References

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

Wanakhachornkrai and Lertsiri, 9999
Wanakhachornkrai, P.; Lertsiri, S., Comparison of determination method for volatile compounds in Thai soy sauce, Analytical, Nutritional and Clinical Methods, 9999, 1-11. [all data]

Onishi, Inoue, et al., 2011
Onishi, M.; Inoue, M.; Araki, T.; Iwabuchi, H.; Sagara, Y., Odorant transfer characteristics of white bread during baking, Biosci Biotechnol. Biochem., 2011, 75, 2, 261-267, https://doi.org/10.1271/bbb.100572 . [all data]

Duarte, Dias, et al., 2010
Duarte, W.F.; Dias, D.R.; Oliveira, J.M.; Teixeira, J.A.; de Almeida e Silva, J.B.; Schwan, R.F., Characterization of different fruit wines made from cacao,cupuassu, gabiroba, jaboticaba and umbu, Food Sci. Technol., 2010, 43, 1564-1572. [all data]

Kumazawa, Sakai, et al., 2010
Kumazawa, K.; Sakai, N.; Amma, H.; Sakamoto, S.; Kodama, M.; Wada, Y.; Nishimura, O., Identification and formation of volatile components responsible for the characteristic aroma of Mat Rush (Igusa), Biosci. Biotechnol. Biochem., 2010, 74, 6, 1231-1236, https://doi.org/10.1271/bbb.100053 . [all data]

Moon and Shibamoto, 2010
Moon, J.-K.; Shibamoto, T., Formation of volatile chemicals from thermal degradation of less volatile cofee components: quinic acid, caffeic acid, and chlorogenic acid, J. Agric. Food Chem., 2010, 58, 9, 5465-5470, https://doi.org/10.1021/jf1005148 . [all data]

Birtic, Ginies, et al., 2009
Birtic, S.; Ginies, C.; Causse, M.; Renard, C.M.G.C.; Page, D., Changes in volatiles and glycosides during fruit maturartion of two contrasted tomato (Solanum lycopersicum) lines, J. Agric. Food Chem., 2009, 57, 2, 591-598, https://doi.org/10.1021/jf8023062 . [all data]

Christlbauer and Schieberle, 2009
Christlbauer, M.; Schieberle, P., Characterization of the key aroma compounds in beef and pork vegetable gravies a la chef by application of the aroma extract dilution analysis, J. Agric. Food Chem., 2009, 57, 19, 9114-9112, https://doi.org/10.1021/jf9023189 . [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]

Mo, Fan, et al., 2009
Mo, X.; Fan, W.; Xu, Y., Changes in volatile compounds of Chinese rice wine wheat qu during fermentation and storage, J. of the Institute of Brewing, 2009, 115, 4, 300-307, https://doi.org/10.1002/j.2050-0416.2009.tb00385.x . [all data]

Moon and Shibamoto, 2009
Moon, J.-K.; Shibamoto, T., Role of roasting conditions in the profile of volatile flavor chemicals formed from coffee beans, J. Agric. Food Chem., 2009, 57, 13, 5823-5831, https://doi.org/10.1021/jf901136e . [all data]

Callejon, Morales, et al., 2008
Callejon, R.M.; Morales, M.L.; Ferreira, A.C.S.; Troncoso, A.M., Defining the typical aroma of sherry vinegar: sensory and chemical approach, J. Agric. Food Chem., 2008, 56, 17, 8086-8095, https://doi.org/10.1021/jf800903n . [all data]

Caldeira, de Sousa, et al., 2008
Caldeira, I.; de Sousa, R.B.; Balchior, A.P.; Climaco, M.C., A sensory and chemical approach to the aroma of wooden aged Lourinha wine brandy, Ciencia Tec. Vitiv., 2008, 23, 2, 97-110. [all data]

Soria, Sanz, et al., 2008
Soria, A.C.; Sanz, J.; Martinez-Castro, I., SPME followed by GC-MS: a powerful technique for qualitative analysis of honey volatiles, Eur. Food Res. Technol., 2008, 1-12. [all data]

Audino, Alzogaray, et al., 2007
Audino, P.G.; Alzogaray, R.A.; Vassena, C.; Masuh, H.; Fontán, A.; Gatti, P.; Martínez, A.; Camps, F.; Cork, A.; Zerba, E., Volatile compounds secreted by Brindley's glands of adult Triatoma infestans: identification and biological activity of previously unidentified compounds, Journal of Vector Ecology, 2007, 32, 1, 75-82, https://doi.org/10.3376/1081-1710(2007)32[75:VCSBBO]2.0.CO;2 . [all data]

Povolo, Contarini, et al., 2007
Povolo, M.; Contarini, G.; Mele, M.; Secchiari, P., Study on the influence of pasture on volatile fraction of Ewes' dairy products by solid-phase microextraction and gas chromatography-mass spectrometry, J. Dairy Sci., 2007, 90, 2, 556-569, https://doi.org/10.3168/jds.S0022-0302(07)71539-4 . [all data]

Prososki, Etzel, et al., 2007
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Raal, Orav, et al., 2007
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Notes

Go To: Top, Normal alkane RI, 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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