Butanoic acid

Formula: C₄H₈O₂
Molecular weight: 88.1051
IUPAC Standard InChI: InChI=1S/C4H8O2/c1-2-3-4(5)6/h2-3H2,1H3,(H,5,6)
IUPAC Standard InChIKey: FERIUCNNQQJTOY-UHFFFAOYSA-N
CAS Registry Number: 107-92-6
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: Butyric acid; n-Butanoic acid; n-Butyric acid; Ethylacetic acid; Propylformic acid; 1-Butyric acid; 1-Propanecarboxylic acid; n-C3H7COOH; Propanecarboxylic acid; Butanic acid; Buttersaeure; Kyselina maselna; UN 2820; 1-Butanoic acid; NSC 8415
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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	FFAP	VF-Wax MS	DB-Wax
Column length (m)	25.	60.	60.	60.	30.
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	0.25
T_start (C)	45.	50.	45.	60.	40.
T_end (C)	220.	220.	220.	220.	210.
Heat rate (K/min)	15.	3.	5.	3.	3.
Initial hold (min)		2.	1.	5.
Final hold (min)		20.	5.	25.
I	1648.	1612.	1606.	1626.	1621.
Reference	Wanakhachornkrai and Lertsiri, 9999	Onishi, Inoue, et al., 2011	Piyachaiseth, Jirapakkul, et al., 2011	Duarte, Dias, et al., 2010	Kumazawa, Sakai, et al., 2010
Comment	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI

Column type	Capillary	Capillary	Capillary	Capillary	Capillary
Active phase	DB-Wax	DB-Wax	FFAP	DB-Wax	DB-Wax
Column length (m)	30.	30.	30.	30.	30.
Carrier gas	Helium	Helium	Helium	Helium	Helium
Substrate
Column diameter (mm)	0.32	0.32	0.32	0.32	0.25
Phase thickness (μm)	0.25	0.25	0.25	0.25	0.25
T_start (C)	40.	40.	40.		40.
T_end (C)	230.	230.	240.	240.	180.
Heat rate (K/min)	6.	6.	6.	6.	3.5
Initial hold (min)	2.	2.	2.		10.
Final hold (min)	20.	20.		5.	30.
I	1623.	1626.	1619.	1620.	1646.
Reference	Chen, Song, et al., 2009	Chen, Song, et al., 2009	Christlbauer and Schieberle, 2009	Mallia, Escher, et al., 2009	Caldeira, de Sousa, et al., 2008
Comment	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI

Column type	Capillary	Capillary	Capillary	Capillary	Capillary
Active phase	HP-Innowax	HP-Innowax	CP-Wax 52CB	DB-Wax	CP-Wax 52CB
Column length (m)	50.	30.	30.	30.	60.
Carrier gas	Helium	Helium	He	He	He
Substrate
Column diameter (mm)	0.20	0.25		0.32	0.32
Phase thickness (μm)	0.20	0.25	0.32	0.5	0.5
T_start (C)	45.	50.	50.	40.	40.
T_end (C)	190.	250.	220.	240.	220.
Heat rate (K/min)	4.	6.5	6.	5.	4.
Initial hold (min)	2.	1.5	2.		8.
Final hold (min)	50.	10.	20.		20.
I	1645.	1629.	1625.	1659.	1636.
Reference	Soria, Sanz, et al., 2008	Thakeow, Angeli, et al., 2008	Audino, Alzogaray, et al., 2007	Dury-Brun, Fournier, et al., 2007	Povolo, Contarini, 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	DB-Wax	DB-Wax	DB-Wax
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.	40.	40.	40.
T_end (C)	220.	220.	230.	230.	230.
Heat rate (K/min)	4.	10.	4.	4.	4.
Initial hold (min)	8.	5.	2.	2.	2.
Final hold (min)	20.	10.	5.	5.	15.
I	1634.	1609.	1602.	1602.	1602.
Reference	Povolo, Contarini, et al., 2007	Prososki, Etzel, et al., 2007	Xu, Fan, et al., 2007	Xu, Fan, et al., 2007	Fan and Qian, 2006
Comment	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI

Column type	Capillary	Capillary	Capillary	Capillary	Capillary
Active phase	DB-Wax	DB-Wax	HP-Innowax	HP-Innowax	ZB-Wax
Column length (m)	30.	15.	30.	60.	60.
Carrier gas	N2	He	He	He	He
Substrate
Column diameter (mm)	0.32	0.32	0.25	0.32	0.32
Phase thickness (μm)	0.25	0.25	0.5	0.5	0.5
T_start (C)	40.	40.	40.	60.	40.
T_end (C)	230.	230.	200.	220.	250.
Heat rate (K/min)	6.	6.	2.	2.	3.
Initial hold (min)	2.		3.		2.
Final hold (min)	15.	20.	15.	10.	10.
I	1636.	1614.	1613.	1639.	1650.
Reference	Fan and Qian, 2006, 2	Kishimoto, Wanikawa, et al., 2006	Komes, Ulrich, et al., 2006	Senger-Emonnot, Rochard, 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	Stabilwax DA	DB-Wax
Column length (m)	30.	50.	30.	60.	60.
Carrier gas	N2	Helium	He		Nitrogen
Substrate
Column diameter (mm)	0.32	0.25	0.25	0.25	0.32
Phase thickness (μm)	0.25	0.25	0.25	0.5	0.50
T_start (C)	40.	40.	50.	40.	35.
T_end (C)	230.	190.	180.	180.	235.
Heat rate (K/min)	4.	4.	3.	5.	2.
Initial hold (min)	2.	2.		5.	4.
Final hold (min)	5.	30.	40.		30.
I	1641.	1631.	1616.	1652.	1642.
Reference	Fan and Qian, 2005	de la Fuente, Martinez-Castro, et al., 2005	Lee, Umano, et al., 2005	Nogueira, Lubachevsky, et al., 2005	Qian and Wang, 2005
Comment	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI

Column type	Capillary	Capillary	Capillary	Capillary	Capillary
Active phase	ZB-Wax	ZB-Wax	ZB-Wax	ZB-Wax	ZB-Wax
Column length (m)	30.	30.	30.	30.	30.
Carrier gas	Helium	Helium	Helium	Helium	Helium
Substrate
Column diameter (mm)	0.32	0.32	0.32	0.32	0.32
Phase thickness (μm)	0.25	0.25	0.25	0.25	0.25
T_start (C)	40.	40.	40.	40.	40.
T_end (C)	250.	250.	250.	250.	250.
Heat rate (K/min)	5.	5.	5.	5.	5.
Initial hold (min)	2.	2.	2.	2.	2.
Final hold (min)	5.	5.	5.	5.	5.
I	1631.	1642.	1644.	1647.	1647.
Reference	N/A	N/A	N/A	N/A	N/A
Comment	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI

Column type	Capillary	Capillary	Capillary	Capillary	Capillary
Active phase	ZB-Wax	DB-Wax	ZB-Wax	DB-Wax	TC-Wax
Column length (m)	30.	30.	30.	30.	60.
Carrier gas	He	H2	He	H2	He
Substrate
Column diameter (mm)	0.32	0.32	0.32	0.32	0.25
Phase thickness (μm)	0.25	0.25	0.25	0.5	0.5
T_start (C)	40.	40.	40.	40.	40.
T_end (C)	250.	230.	250.	200.	230.
Heat rate (K/min)	5.	5.	5.	4.	3.
Initial hold (min)	2.	2.	2.	5.	8.
Final hold (min)	10.	15.	10.
I	1642.	1647.	1642.	1650.	1622.
Reference	Wu, Krings, et al., 2005	Wu, Krings, et al., 2005	Wu, Krings, et al., 2005	Culleré, Escudero, et al., 2004	Ishikawa, Ito, et al., 2004
Comment	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI

Column type	Capillary	Capillary	Capillary	Capillary	Capillary
Active phase	PEG-20M	HP-Innowax	DB-Wax	DB-Wax	DB-Wax
Column length (m)	50.	50.	30.	30.	30.
Carrier gas		He	H2	He	H2
Substrate
Column diameter (mm)	0.20	0.2	0.25	0.25	0.32
Phase thickness (μm)	0.20	0.2	0.5	0.25	0.5
T_start (C)	40.	45.	50.	40.	40.
T_end (C)	180.	190.	200.	185.	200.
Heat rate (K/min)	3.	4.	3.	4.	4.
Initial hold (min)	5.	2.	10.	4.	5.
Final hold (min)	30.	50.	10.	20.
I	1581.	1646.	1640.	1614.	1646.
Reference	Narain, Almeida, et al., 2004	Soria, Gonzalez, et al., 2004	Alves and Franco, 2003	Lee and Noble, 2003	López, Ortín, et al., 2003
Comment	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI

Column type	Capillary	Capillary	Capillary	Capillary	Capillary
Active phase	TC-Wax	Supelcowax-10	Supelcowax-10	HP-FFAP	DB-FFAP
Column length (m)	60.	30.	30.	25.	30.
Carrier gas	He	He	He	He	He
Substrate
Column diameter (mm)	0.25	0.25	0.25	0.32	0.32
Phase thickness (μm)		0.25	0.25	0.5	0.25
T_start (C)	80.	40.	40.	45.	40.
T_end (C)	250.	200.	200.	220.	230.
Heat rate (K/min)	4.	3.	3.	15.	6.
Initial hold (min)		10.	10.		2.
Final hold (min)	30.				10.
I	1622.	1626.	1620.	1648.	1612.
Reference	Miyazawa and Okuno, 2003	Vichi, Castellote, et al., 2003	Vichi, Pizzale, et al., 2003	Wanakhachornkrai and Lertsiri, 2003	Czerny and Schieberle, 2002
Comment	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI

Column type	Capillary	Capillary	Capillary	Capillary	Capillary
Active phase	DB-FFAP	DB-Wax	TC-Wax	FFAP	HP-FFAP
Column length (m)	30.	30.	60.	30.	25.
Carrier gas	He	H2	He	He
Substrate
Column diameter (mm)	0.32	0.32	0.25	0.32	0.32
Phase thickness (μm)	0.25	0.5	0.25	1.	0.52
T_start (C)	40.	40.	50.	35.	60.
T_end (C)	230.	200.	230.	240.	240.
Heat rate (K/min)	6.	4.	2.	5.	5.
Initial hold (min)	2.	5.		3.	1.
Final hold (min)	10.				5.
I	1612.	1646.	1614.	1588.	1588.
Reference	Czerny and Schieberle, 2002	Ferreira, Ortín, et al., 2002	Fukami, Ishiyama, et al., 2002	Lecanu, Ducruet, et al., 2002	Qian and Reineccius, 2002
Comment	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI

Column type	Capillary	Capillary	Capillary	Capillary	Capillary
Active phase	TC-Wax	DB-Wax	EC-1000	FFAP	DB-Wax
Column length (m)	60.	30.	30.	30.	30.
Carrier gas	He	H2	He	H2	H2
Substrate
Column diameter (mm)	0.25	0.32	0.25	0.32	0.32
Phase thickness (μm)	0.25	0.5	0.25	0.25	0.5
T_start (C)	40.	40.	35.	40.	40.
T_end (C)	230.	200.	230.	240.	200.
Heat rate (K/min)	3.	4.	5.	3.	4.
Initial hold (min)	10.	5.	5.	5.	5.
Final hold (min)	10.	60.	15.		60.
I	1621.	1644.	1630.	1630.	1644.
Reference	Suhardi, Suzuki, et al., 2002	Aznar, López, et al., 2001	Bendall, 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	1628.	1613.	1616.	1615.	1615.
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	Carbowax 20M	DB-Wax
Column length (m)	60.	30.	30.	60.	30.
Carrier gas	Nitrogen			He	Helium
Substrate
Column diameter (mm)	0.25	0.53	0.53	0.32	0.33
Phase thickness (μm)				0.5	0.25
T_start (C)	40.	60.	60.	40.	40.
T_end (C)	200.	210.	210.	190.	200.
Heat rate (K/min)	2.	4.	4.	2.	6.
Initial hold (min)	10.			5.	5.
Final hold (min)					30.
I	1631.	1620.	1623.	1623.	1628.
Reference	Tamura, Boonbumrung, et al., 2000	Iwatsuki, Mizota, et al., 1999	Iwatsuki, Mizota, et al., 1999	Lopez, Ferreira, et al., 1999	Suriyaphan, Drake, et al., 1999
Comment	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI

Column type	Capillary	Capillary	Capillary	Capillary	Capillary
Active phase	DB-Wax	Supelcowax-10	HP-Innowax	HP-Innowax	DB-Wax
Column length (m)	60.	60.	25.	25.	30.
Carrier gas		H2			He
Substrate
Column diameter (mm)	0.25	0.32	0.32	0.32	0.25
Phase thickness (μm)		0.5			0.25
T_start (C)	30.	35.	35.	35.	50.
T_end (C)	170.	250.	250.	250.	240.
Heat rate (K/min)	2.	5.	4.	4.	4.
Initial hold (min)	4.	5.			3.
Final hold (min)	30.	20.			10.
I	1625.	1661.	1630.	1630.	1598.
Reference	Buttery and Ling, 1998	Campeanu, Burcea, et al., 1998	Ong and Acree, 1998	Ong, Acree, et al., 1998	Parada and Duque, 1998
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	DB-Wax
Column length (m)	30.	30.	60.	60.	60.
Carrier gas	He	Hydrogen	He	H2	He
Substrate
Column diameter (mm)	0.25	0.32	0.25	0.32	0.25
Phase thickness (μm)	0.25	0.50		0.5
T_start (C)	50.	35.	60.	50.	50.
T_end (C)	240.	250.	180.	180.	200.
Heat rate (K/min)	4.	4.	2.	1.5	3.
Initial hold (min)	3.	0.5
Final hold (min)	10.				40.
I	1607.	1645.	1628.	1669.	1628.
Reference	Parada and Duque, 1998	Farkas, Sádecká, et al., 1997	Sekiwa, Kubota, et al., 1997	Ulrich, Hoberg, et al., 1997	Wada and Shibamoto, 1997
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)	50.	60.	30.	60.	60.
Carrier gas				He	He
Substrate
Column diameter (mm)	0.32	0.25	0.25	0.25	0.25
Phase thickness (μm)	1.		0.25		0.25
T_start (C)	20.	80.	20.	40.	50.
T_end (C)	230.	240.	230.	200.	230.
Heat rate (K/min)	6.	3.	5.	2.	2.
Initial hold (min)	2.	5.	1.	2.	4.
Final hold (min)
I	1639.	1638.	1616.	1642.	1630.
Reference	Milo and Grosch, 1996	Shuichi, Masazumi, et al., 1996	Christensen and Reineccius, 1995	Umano, Hagi, et al., 1995	Shimoda, Shiratsuchi, et al., 1993
Comment	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI

Column type	Capillary	Capillary	Capillary	Capillary
Active phase	Carbowax 20M	SP-1000	Supelcowax-10	Carbowax 20M
Column length (m)	50.	25.	60.	150.
Carrier gas	He	N2	He
Substrate
Column diameter (mm)	0.25	0.2	0.25	0.64
Phase thickness (μm)		0.43	0.25
T_start (C)	60.	60.	40.	50.
T_end (C)	180.	190.	175.	170.
Heat rate (K/min)	2.	4.	1.	1.
Initial hold (min)	4.		5.	30.
Final hold (min)		30.		60.
I	1585.	1637.	1636.	1620.
Reference	Kawakami and Kobayashi, 1991	De Llano D.G., Ramos M., et al., 1990	Hsieh, Williams, et al., 1989	Buttery, Ling, et al., 1983
Comment	MSDC-RI	MSDC-RI	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]

Piyachaiseth, Jirapakkul, et al., 2011
Piyachaiseth, T.; Jirapakkul, W.; Chaiseri, S., Aroma compounds of flash-fried rice, Kasetsart J. (Nat. Sci.), 2011, 45, 717-729. [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]

Chen, Song, et al., 2009
Chen, G.; Song, H.; Ma, C., Aroma-active aompounds of Beijing roast duck, Flavour Fragr. J., 2009, 24, 4, 186-191, https://doi.org/10.1002/ffj.1932 . [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]

Mallia, Escher, et al., 2009
Mallia, S.; Escher, F.; Dubois, S.; Schieberle, P.; Schlichtherle-Cerny, H., Characterization and quantification of odor-active compounds in unsaturated fatty acid/conjugated linoleic acid (UFA/CLA)-enriched butter and in conventional butter during storage and induced oxidation, J. Agric. Food Chem., 2009, 57, 16, 7464-7472, https://doi.org/10.1021/jf9002158 . [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]

Thakeow, Angeli, et al., 2008
Thakeow, P.; Angeli, S.; Weissbecker, B.; Schutz, S., Antennal and behavioral responses of Cis boleti to fungal odor of Trametes gibbosa, Chem. Senses, 2008, 33, 4, 379-387, https://doi.org/10.1093/chemse/bjn005 . [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]

Dury-Brun, Fournier, 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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