1,3-Butanediol
- Formula: C4H10O2
- Molecular weight: 90.1210
- IUPAC Standard InChI: InChI=1S/C4H10O2/c1-4(6)2-3-5/h4-6H,2-3H2,1H3
- IUPAC Standard InChIKey: PUPZLCDOIYMWBV-UHFFFAOYSA-N
- CAS Registry Number: 107-88-0
- 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:
- Stereoisomers:
- Other names: β-Butylene glycol; Methyltrimethylene glycol; 1-Methyl-1,3-propanediol; 1,3-Butylene glycol; 1,3-Dihydroxybutane; Butane-1,3-diol; BD; 1,3-Butandiol; 1,3-Butylenglykol; 1,3-Butanodiol; Butanediol,1,3-; (RS)-1,3-Butanediol; Butylene glycol; NSC 402145
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Gas phase thermochemistry data
Go To: Top, IR Spectrum, Gas Chromatography, References, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Data compiled as indicated in comments:
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
DRB - Donald R. Burgess, Jr.
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔfH°gas | -103.5 ± 0.7 | kcal/mol | Ccb | Gardner and Hussain, 1972 | ALS |
| ΔfH°gas | -106.9 | kcal/mol | N/A | Moureu and Dode, 1937 | Value computed using ΔfHliquid° value of -515.1 kj/mol from Moureu and Dode, 1937 and ΔvapH° value of 68.0 kj/mol from Gardner and Hussain, 1972.; DRB |
IR Spectrum
Go To: Top, Gas phase thermochemistry data, Gas Chromatography, References, Notes
Data compiled by: Coblentz Society, Inc.
Data compiled by: NIST Mass Spectrometry Data Center, William E. Wallace, director
Gas Chromatography
Go To: Top, Gas phase thermochemistry data, IR Spectrum, References, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Data compiled by: NIST Mass Spectrometry Data Center, William E. Wallace, director
Kovats' RI, non-polar column, isothermal
| Column type | Active phase | Temperature (C) | I | Reference | Comment |
|---|---|---|---|---|---|
| Packed | Apiezon L | 160. | 821. | Bogoslovsky, Anvaer, et al., 1978 | Celite 545 |
Van Den Dool and Kratz RI, non-polar column, temperature ramp
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | SPB-5 | 789. | Engel and Ratel, 2007 | 60. m/0.32 mm/1. μm, 40. C @ 2. min, 3. K/min, 230. C @ 10. min |
| Capillary | HP-5MS | 810. | Kim, Shin, et al., 2001 | 30. m/0.25 mm/0.25 μm, He, 40. C @ 5. min, 2. K/min, 200. C @ 20. min |
Van Den Dool and Kratz RI, polar column, temperature ramp
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | Carbowax 20M | 1556. | Verzera, Campisi, et al., 2005 | 60. m/0.25 mm/0.25 μm, He, 45. C @ 0.17 min, 2. K/min; Tend: 250. C |
| Capillary | DB-Wax | 1578. | Kim, Shin, et al., 2001 | 30. m/0.25 mm/0.25 μm, He, 40. C @ 5. min, 2. K/min, 200. C @ 20. min |
| Capillary | DB-Wax | 1576. | Shimoda, Wu, et al., 1996 | 60. m/0.25 mm/0.25 μm, He, 3. K/min; Tstart: 50. C; Tend: 230. C |
Normal alkane RI, non-polar column, temperature ramp
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | HP-5 | 785. | Piyachaiseth, Jirapakkul, et al., 2011 | 60. m/0.25 mm/0.25 μm, Helium, 35. C @ 1. min, 10. K/min, 220. C @ 15. min |
| Capillary | HP-5 | 815. | García, Martín, et al., 2000 | 60. m/0.32 mm/1. μm, He, 3. K/min; Tstart: 40. C; Tend: 240. C |
| Capillary | DB-5 | 777. | Meynier, Novelli, et al., 1999 | 30. m/0.32 mm/1. μm, 40. C @ 5. min, 3. K/min; Tend: 200. C |
| Capillary | DB-5 | 782. | Kondjoyan, Viallon, et al., 1997 | 60. m/0.32 mm/1. μm, 40. C @ 5. min, 3. K/min, 200. C @ 2. min |
| Capillary | DB-5 | 789. | Kondjoyan, Viallon, et al., 1997 | 60. m/0.32 mm/1. μm, 40. C @ 5. min, 3. K/min, 200. C @ 2. min |
| Capillary | Ultra-2 | 788. | King, Matthews, et al., 1995 | 50. m/0.32 mm/0.52 μm, He, 40. C @ 3. min, 4. K/min, 250. C @ 30. min |
Normal alkane RI, non-polar column, custom temperature program
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | HP-5 MS | 801. | Rodrigues, Hanson, et al., 2012 | 30. m/0.32 mm/0.25 μm, Helium; Program: 40 0C (1 min) 3 0C/min -> 150 0C (15 min) 5 0C/min -> 250 0C (5 min) |
| Capillary | DB-5 | 765. | da Fonseca, Bizerra, et al., 2009 | 30. m/0.25 mm/0.25 μm, Hydrogen; Program: 35 0C 4 0C/min -> 180 0C 17 0C/min -> 280 0C (10 min) |
| Capillary | SE-30 | 777. | Vinogradov, 2004 | Program: not specified |
| Capillary | HP-5 | 784. | Timón, Ventanas, et al., 1998 | 50. m/0.32 mm/0.52 μm, He; Program: 35 0C 10 0C/min -> 200 0C (20 min) 5 0C/min -> 230 0C (50 min) |
| Capillary | DB-5 | 784. | Mateo, Aguirrezábal, et al., 1997 | 50. m/0.32 mm/0.25 μm, He; Program: 40C(10min) => 3C/min => 95C => 10C/min => 270C(10min) |
Normal alkane RI, polar column, temperature ramp
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | HP-FFAP | 1594. | Wanakhachornkrai and Lertsiri, 9999 | 25. m/0.32 mm/0.50 μm, Helium, 15. K/min; Tstart: 45. C; Tend: 220. C |
| Capillary | FFAP | 1558. | Piyachaiseth, Jirapakkul, et al., 2011 | 60. m/0.25 mm/0.25 μm, Helium, 45. C @ 1. min, 5. K/min, 220. C @ 5. min |
| Capillary | DB-Wax | 1600. | Chida, Sone, et al., 2004 | 60. m/0.25 mm/0.5 μm, 35. C @ 5. min, 4. K/min, 240. C @ 10. min |
| Capillary | HP-FFAP | 1594. | Wanakhachornkrai and Lertsiri, 2003 | 25. m/0.32 mm/0.5 μm, He, 15. K/min; Tstart: 45. C; Tend: 220. C |
| Capillary | DB-Wax | 1619. | Franco and Shibamoto, 2000 | He, 50. C @ 8. min, 3. K/min; Column length: 30. m; Column diameter: 0.2 mm; Tend: 180. C |
Normal alkane RI, polar column, custom temperature program
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | Carbowax 20M | 1556. | Editorial paper, 2005 | Program: not specified |
| Capillary | Carbowax 20M | 1576. | Editorial paper, 2005 | Program: not specified |
References
Go To: Top, Gas phase thermochemistry data, IR Spectrum, Gas Chromatography, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Gardner and Hussain, 1972
Gardner, P.J.; Hussain, K.S.,
The standard enthalpies of formation of some aliphatic diols,
J. Chem. Thermodyn., 1972, 4, 819-827. [all data]
Moureu and Dode, 1937
Moureu, H.; Dode, M.,
Chaleurs de formation de l'oxyde d'ethylene, de l'ethanediol et de quelques homologues,
Bull. Soc. Chim. France, 1937, 4, 637-647. [all data]
Bogoslovsky, Anvaer, et al., 1978
Bogoslovsky, Yu.N.; Anvaer, B.I.; Vigdergauz, M.S.,
Chromatographic constants in gas chromatography (in Russian), Standards Publ. House, Moscow, 1978, 192. [all data]
Engel and Ratel, 2007
Engel, E.; Ratel, J.,
Correction of the data generated by mass spectrometry analyses of biological tissues: Application to food authentication,
J. Chromatogr. A, 2007, 1154, 1-2, 331-341, https://doi.org/10.1016/j.chroma.2007.02.012
. [all data]
Kim, Shin, et al., 2001
Kim, T.H.; Shin, J.H.; Baek, H.H.; Lee, H.J.,
Volatile flavour compounds in suspension culture of Agastache rugosa Kuntze (Korean mint),
J. Sci. Food Agric., 2001, 81, 6, 569-575, https://doi.org/10.1002/jsfa.845
. [all data]
Verzera, Campisi, et al., 2005
Verzera, A.; Campisi, S.; Zappalá, M.,
SUPELCO. Using SPME-GC-MS to characterize volatile components of honey as indicators of botanical origin, 2005, retrieved from http://www.sigmaaldrich.com/Brands/SupelcoHome/TheReporter.html. [all data]
Shimoda, Wu, et al., 1996
Shimoda, M.; Wu, Y.; Osajima, Y.,
Aroma compounds from aqueous solution of Haze (Rhus succedanea) honey determined by adsorptive column chromatography,
J. Agric. Food Chem., 1996, 44, 12, 3913-3918, https://doi.org/10.1021/jf9601168
. [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]
García, Martín, et al., 2000
García, C.; Martín, A.; Timón, M.L.; Córdoba, J.J.,
Microbial populations and volatile compounds in the 'bone taint' spoilage of dry cured ham,
Lett. Appl. Microbiol., 2000, 30, 1, 61-66, https://doi.org/10.1046/j.1472-765x.2000.00663.x
. [all data]
Meynier, Novelli, et al., 1999
Meynier, A.; Novelli, E.; Chissolinim, R.; Zanardi, E.; Gandemer, G.,
Volatile compounds of commercial Milano salami,
Meat Sci., 1999, 51, 2, 175-183, https://doi.org/10.1016/S0309-1740(98)00122-3
. [all data]
Kondjoyan, Viallon, et al., 1997
Kondjoyan, N.; Viallon, C.; Berdagué, J.L.; Daridan, D.; Simon, M.-N.; Legault, C.,
Analyse comparative de la fraction volatile de jambons secs de porcs Gascon et Large-White x Landrace Français,
J. Rech. C.N.R.S., 1997, 29, 405-410, retrieved from http://www.rennes.inra.fr/srp/jrp/1997/97txtQualite/Q9704.pdf. [all data]
King, Matthews, et al., 1995
King, M.-F.; Matthews, M.A.; Rule, D.C.; Field, R.A.,
Effect of beef packaging method on volatile compounds developed by oven roasting or microwave cooking,
J. Agric. Food Chem., 1995, 43, 3, 773-778, https://doi.org/10.1021/jf00051a039
. [all data]
Rodrigues, Hanson, et al., 2012
Rodrigues, C.I.I.; Hanson, C.M.; Nogueira, J.M.F.,
Coffees and industrial blends aroma profile discrimination according to the chromatic value,
Coffee Sci, Lavras, 2012, 7, 2, 167-176. [all data]
da Fonseca, Bizerra, et al., 2009
da Fonseca, A.M.; Bizerra, A.M.C.; de Souza, J.S.N.; Monte, F.J.Q.; de Oliveira M.C.F.; de Mattos, M.C.; Cordell, G.A.; Braz-Filho, R.; Lemos, T.L.G.,
Constituents and antioxidant activity of two varieties of coconut water (Cocos nucifera L.),
Braz. J. Pharmacognosy, 2009, 19, 1B, 193-198. [all data]
Vinogradov, 2004
Vinogradov, B.A.,
Production, composition, properties and application of essential oils, 2004, retrieved from http://viness.narod.ru. [all data]
Timón, Ventanas, et al., 1998
Timón, M.L.; Ventanas, J.; Martín, L.; Tejeda, J.F.; García, C.,
Volatile compounds in supercritical carbon dioxide extracts of Iberian ham,
J. Agric. Food Chem., 1998, 46, 12, 5143-5150, https://doi.org/10.1021/jf980652v
. [all data]
Mateo, Aguirrezábal, et al., 1997
Mateo, J.; Aguirrezábal, M.; Domínguez, C.; Zumalacárregui, J.M.,
Volatile compounds in Spanish paprika,
J. Food Comp. Anal., 1997, 10, 3, 225-232, https://doi.org/10.1006/jfca.1997.0535
. [all data]
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]
Chida, Sone, et al., 2004
Chida, M.; Sone, Y.; Tamura, H.,
Aroma characteristics of stored tobacco cut leaves analyzed by a high vacuum distillation and canister system,
J. Agric. Food Chem., 2004, 52, 26, 7918-7924, https://doi.org/10.1021/jf049223p
. [all data]
Wanakhachornkrai and Lertsiri, 2003
Wanakhachornkrai, P.; Lertsiri, S.,
Analytical, nutritional, and clinical methods. Comparison of determination method for volatile compounds in Thai soy sauce,
Food Chem., 2003, 83, 4, 619-629, https://doi.org/10.1016/S0308-8146(03)00256-5
. [all data]
Franco and Shibamoto, 2000
Franco, M.R.B.; Shibamoto, T.,
Volatile composition of some Brazilian fruits: umbu-caja (Spondias citherea), camu-camu (Myrciaria dubia), araca-boi (Eugenia stipitata), and cupuacu (Theobroma grandiflorum),
J. Agric. Food Chem., 2000, 48, 4, 1263-1265, https://doi.org/10.1021/jf9900074
. [all data]
Editorial paper, 2005
Editorial paper,
Solid Phase Microextraction (SPME) Application Guide,
The Reporter Europe (Supelco), 2005, 16, 5, 12-12. [all data]
Notes
Go To: Top, Gas phase thermochemistry data, IR Spectrum, Gas Chromatography, References
- Symbols used in this document:
ΔfH°gas Enthalpy of formation of gas at standard conditions - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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