1,3-Pentadiene, 3-methyl-
- Formula: C6H10
- Molecular weight: 82.1436
- IUPAC Standard InChI: InChI=1S/C6H10/c1-4-6(3)5-2/h4-5H,1H2,2-3H3
- IUPAC Standard InChIKey: BOGRNZQRTNVZCZ-UHFFFAOYSA-N
- CAS Registry Number: 4549-74-0
- 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. - Stereoisomers:
- Other names: 3-Methyl-1,3-pentadiene; CH3CH=C(CH3)CH=CH2
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Phase change data
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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:
BS - Robert L. Brown and Stephen E. Stein
TRC - Thermodynamics Research Center, NIST Boulder Laboratories, Chris Muzny director
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| Tboil | 350.2 | K | N/A | Weast and Grasselli, 1989 | BS |
| Tboil | 350. | K | N/A | Marvel and Williams, 1948 | Uncertainty assigned by TRC = 4. K; TRC |
| Tboil | 348. | K | N/A | Nazarov, Azerbaev, et al., 1948 | Uncertainty assigned by TRC = 3. K; TRC |
| Tboil | 351. | K | N/A | Whitby and Gallay, 1932 | Uncertainty assigned by TRC = 4. K; TRC |
| Tboil | 351. | K | N/A | Fisher and Chittenden, 1930 | Uncertainty assigned by TRC = 2. K; TRC |
IR Spectrum
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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
Gas Phase Spectrum
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Additional Data
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| Owner | NIST Standard Reference Data Program Collection (C) 2018 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved. |
|---|---|
| Origin | NIST Mass Spectrometry Data Center |
| State | gas |
| Instrument | HP-GC/MS/IRD |
Gas Chromatography
Go To: Top, Phase change 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 | SE-30 | 70. | 647. | Widmer, 1967 | Diatoport S; Column length: 7.9 m |
Kovats' RI, non-polar column, custom temperature program
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | HP-1 | 606. | Wongpornchai, Sriseadka, et al., 2003 | 30. m/0.25 mm/0.25 μm, He; Program: 35C => 2C/min => 100C => 5C/min => 230C(2min) |
Kovats' RI, polar column, isothermal
| Column type | Active phase | Temperature (C) | I | Reference | Comment |
|---|---|---|---|---|---|
| Packed | Carbowax 20M | 130. | 787. | Widmer, 1967 | Diatoport P; Column length: 7.9 m |
| Packed | Carbowax 20M | 70. | 756. | Widmer, 1967 | Diatoport P; Column length: 7.9 m |
Van Den Dool and Kratz RI, non-polar column, temperature ramp
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | SPB-5 | 637. | Engel and Ratel, 2007 | 60. m/0.32 mm/1. μm, 40. C @ 2. min, 3. K/min, 230. C @ 10. min |
| Capillary | Petrocol DH | 639. | White, Hackett, et al., 1992 | 100. m/0.25 mm/0.5 μm, He, 1. K/min; Tstart: 30. C; Tend: 220. C |
Normal alkane RI, non-polar column, temperature ramp
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | Petrocol DH | 642. | Supelco, 2012 | 100. m/0.25 mm/0.50 μm, Helium, 20. C @ 15. min, 15. K/min, 220. C @ 30. min |
| Capillary | OV-101 | 639. | Chupalov and Zenkevich, 1996 | N2, 3. K/min; Column length: 52. m; Column diameter: 0.26 mm; Tstart: 50. C; Tend: 220. C |
References
Go To: Top, Phase change 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.
Weast and Grasselli, 1989
CRC Handbook of Data on Organic Compounds, 2nd Editon, Weast,R.C and Grasselli, J.G., ed(s)., CRC Press, Inc., Boca Raton, FL, 1989, 1. [all data]
Marvel and Williams, 1948
Marvel, C.S.; Williams, J.L.R.,
2-Alkyl-1,3-butadienes,
J. Am. Chem. Soc., 1948, 70, 3842. [all data]
Nazarov, Azerbaev, et al., 1948
Nazarov, I.N.; Azerbaev, I.N.; Rakcheeva, V.N.,
Zh. Obshch. Khim., 1948, 18, 407. [all data]
Whitby and Gallay, 1932
Whitby, G.S.; Gallay, W.,
Studies of polymers and polymerization V. The influence of methyl and \ phenyl substitution on the polymerizability of butadiene,
Can. J. Res., 1932, 6, 280. [all data]
Fisher and Chittenden, 1930
Fisher; Chittenden,
Ind. Eng. Chem., 1930, 22, 869. [all data]
Widmer, 1967
Widmer, H.,
Gas chromatographic identification of hydrocarbons using retention indices,
J. Gas Chromatogr., 1967, 5, 10, 506-510, https://doi.org/10.1093/chromsci/5.10.506
. [all data]
Wongpornchai, Sriseadka, et al., 2003
Wongpornchai, S.; Sriseadka, T.; Choonvisase, S.,
Identification and quantitation of the rice aroma compound, 2-acetyl-1-pyrroline, in bread flowers (Vallaris glabra Ktze),
J. Agric. Food Chem., 2003, 51, 2, 457-462, https://doi.org/10.1021/jf025856x
. [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]
White, Hackett, et al., 1992
White, C.M.; Hackett, J.; Anderson, R.R.; Kail, S.; Spock, P.S.,
Linear temperature programmed retention indices of gasoline range hydrocarbons and chlorinated hydrocarbons on cross-linked polydimethylsiloxane,
J. Hi. Res. Chromatogr., 1992, 15, 2, 105-120, https://doi.org/10.1002/jhrc.1240150211
. [all data]
Supelco, 2012
Supelco, CatalogNo. 24160-U,
Petrocol DH Columns. Catalog No. 24160-U, 2012, retrieved from http://www.sigmaaldrich.com/etc/medialib/docs/Supelco/Datasheet/1/w97949.Par.0001.File.tmp/w97949.pdf. [all data]
Chupalov and Zenkevich, 1996
Chupalov, A.A.; Zenkevich, I.G.,
Chromatographic Characterization of Structural Transformations of Organic Compounds in Diels-Alder Reaction. Aliphatic Dienes and Dienophyls,
Zh. Org. Khim., 1996, 32, 6, 675-684. [all data]
Notes
Go To: Top, Phase change data, IR Spectrum, Gas Chromatography, References
- Symbols used in this document:
Tboil Boiling point - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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