1-Propene, 2-methyl-
- Formula: C4H8
- Molecular weight: 56.1063
- IUPAC Standard InChIKey: VQTUBCCKSQIDNK-UHFFFAOYSA-N
- CAS Registry Number: 115-11-7
- 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: Propene, 2-methyl-; γ-Butylene; Isobutene; Isobutylene; Isopropylidenemethylene; 1,1-Dimethylethylene; 2-Methyl-1-propene; 2-Methylpropene; iso-C4H8; Methylpropene; UN 1055; 1,1-Dimethylethene; 2-Methylpropylene
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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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Notice: Concentration information is not available for this spectrum and, therefore, molar absorptivity values cannot be derived.
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 | Sadtler Research Labs Under US-EPA Contract |
State | gas |
Mass spectrum (electron ionization)
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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
Spectrum
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Additional Data
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Due to licensing restrictions, this spectrum cannot be downloaded.
Owner | NIST Mass Spectrometry Data Center Collection (C) 2014 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved. |
---|---|
NIST MS number | 18911 |
UV/Visible 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: Victor Talrose, Eugeny B. Stern, Antonina A. Goncharova, Natalia A. Messineva, Natalia V. Trusova, Margarita V. Efimkina
Spectrum
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Additional Data
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Source | Jones and Taylor, 1955 |
---|---|
Owner | INEP CP RAS, NIST OSRD Collection (C) 2007 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved. |
Origin | INSTITUTE OF ENERGY PROBLEMS OF CHEMICAL PHYSICS, RAS |
Source reference | RAS UV No. 2469 |
Instrument | Beckman DU |
Melting point | -140.4 |
Boiling point | -6.9 |
Vibrational and/or electronic energy levels
Go To: Top, IR Spectrum, Mass spectrum (electron ionization), UV/Visible 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 by: Takehiko Shimanouchi
Symmetry: C2ν Symmetry Number σ = 2
Sym. | No | Approximate | Selected Freq. | Infrared | Raman | Comments | ||||
---|---|---|---|---|---|---|---|---|---|---|
Species | type of mode | Value | Rating | Value | Phase | Value | Phase | |||
a1 | 1 | CH2 s-str | 2989 | D | 2991 M | sln. | 2989 S p | liq. | ||
a1 | 2 | CH3 d-str | 2941 | C | 2940.8 | gas | 2930 W p | liq. | ||
a1 | 3 | CH3 s-str | 2911 | D | 2919 W | gas | 2911 S p | liq. | ||
a1 | 4 | C=C str | 1661 | C | 1661.1 S | gas | 1655 S p | liq. | ||
a1 | 5 | CH3 d-deform | 1470 | C | 1469.6 S | gas | 1462 VW | liq. | ||
a1 | 6 | CH2 scis | 1416 | D | 1419 W | sln. | 1416 S p | liq. | ||
a1 | 7 | CH3 s-deform | 1366 | D | 1366 VW p | liq. | ||||
a1 | 8 | CH3 rock | 1064 | C | 1063.9 S | gas | 1058 W p | liq. | ||
a1 | 9 | C-C str | 801 | C | 801 W | gas | 803 VS p | liq. | ||
a1 | 10 | C=CC2 ip-deform | 383 | D | 384 W | sln. | 383 W | liq. | ||
a2 | 11 | CH3 d-str | 2970 | D | ia | 2970 W p | liq. | OV(ν17) | ||
a2 | 12 | CH3 d-deform | 1459 | D | ia | 1459 VW | liq. | |||
a2 | 13 | CH3 rock | 1076 | E | ia | CF | ||||
a2 | 14 | CH2 twist | 981 | E | ia | CF | ||||
a2 | 15 | CH3 torsion | 193 | E | ia | CF | ||||
b1 | 16 | CH2 a-str | 3086 | C | 3086.0 S | gas | 3079 W dp | liq. | ||
b1 | 17 | CH3 d-str | 2980 | C | 2980.4 | gas | 2970 W dp | liq. | OV(ν11) | |
b1 | 18 | CH3 s-str | 2893 | C | 2892.9 W | gas | 2892 W dp | liq. | ||
b1 | 19 | CH3 d-deform | 1458 | C | 1458.4 S | gas | ||||
b1 | 20 | CH3 s-deform | 1381 | C | 1381.2 S | gas | 1386 W | liq. | ||
b1 | 21 | C-C str | 1282 | C | 1281.9 S | gas | 1281 W | liq. | ||
b1 | 22 | CH3 rock | 1043 | E | CF | |||||
b1 | 23 | CH2 rock | 974 | C | 973.7 W | gas | 972 VW | liq. | ||
b1 | 24 | C=CC2 ip-deform | 430 | D | 430 sh | sln. | ||||
b2 | 25 | CH3 d-str | 2945 | C | 2944.9 S | gas | ||||
b2 | 26 | CH3 d-deform | 1444 | C | 1443.7 S | gas | 1439 VW | liq. | ||
b2 | 27 | CH3 rock | 1079 | C | 1079.0 S | gas | ||||
b2 | 28 | CH2 wag | 890 | C | 889.7 VS | gas | 883 W dp | liq. | ||
b2 | 29 | C=CC2 op-deform | 429 | C | 429.1 S | gas | 431 W dp | liq. | ||
b2 | 30 | CH3 torsion | 196 | C | 196 VW | gas | ||||
Source: Shimanouchi, 1972
Notes
VS | Very strong |
S | Strong |
M | Medium |
W | Weak |
VW | Very weak |
ia | Inactive |
sh | Shoulder |
p | Polarized |
dp | Depolarized |
CF | Calculated frequency |
OV | Overlapped by band indicated in parentheses. |
C | 3~6 cm-1 uncertainty |
D | 6~15 cm-1 uncertainty |
E | 15~30 cm-1 uncertainty |
Gas Chromatography
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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
Kovats' RI, non-polar column, isothermal
Column type | Active phase | Temperature (C) | I | Reference | Comment |
---|---|---|---|---|---|
Capillary | BPX-5 | 30. | 394. | Aflalaye, Sternberg, et al., 1995 | 12. m/0.15 mm/0.25 μm, H2 |
Capillary | CP Sil 5 CB | 20. | 391. | Do and Raulin, 1992 | 25. m/0.15 mm/2. μm, H2 |
Capillary | PoraPLOT Q | 100. | 389. | Do and Raulin, 1989 | 10. m/0.32 mm/10. μm, H2 |
Capillary | PoraPLOT Q | 160. | 390. | Do and Raulin, 1989 | 10. m/0.32 mm/10. μm, H2 |
Capillary | HP-PONA | 40. | 390. | Lubeck and Sutton, 1984 | 50. m/0.21 mm/0.5 μm, H2 |
Capillary | SE-30 | 60. | 390. | Bredael, 1982 | Column length: 100. m; Column diameter: 0.5 mm |
Capillary | OV-1 | 20. | 380. | Nijs and Jacobs, 1981 | He; Column length: 150. m; Column diameter: 0.50 mm |
Packed | Squalane | 80. | 383. | Chrétien and Dubois, 1977 | |
Capillary | Squalane | 40. | 383. | Matukuma, 1969 | N2; Column length: 91.4 m; Column diameter: 0.25 mm |
Packed | Squalane | 27. | 383. | Hively and Hinton, 1968 | He, Chromosorb P; Column length: 15. m; Column diameter: 0.25 mm |
Packed | Squalane | 86. | 384. | Hively and Hinton, 1968 | He, Chromosorb P; Column length: 15. m; Column diameter: 0.25 mm |
Packed | SE-30 | 70. | 390. | Widmer, 1967 | Diatoport S; Column length: 7.9 m |
Packed | Squalane | 26. | 382. | Zulaïca and Guiochon, 1966 | Column length: 10. m |
Kovats' RI, non-polar column, custom temperature program
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | Petrocol DH-100 | 392. | Haagen-Smit Laboratory, 1997 | He; Column length: 100. m; Column diameter: 0.2 mm; Program: 5C(10min) => 5C/min => 50C(48min) => 1.5C/min => 195C(91min) |
Capillary | DB-1 | 391. | Hoekman, 1993 | 60. m/0.32 mm/1.0 μm, He; Program: -40 C for 12 min; -40 - 125 C at 3 deg.min; 125-185 C at 6 deg/min; 185 - 220 C at 20 deg/min; hold 220 C for 2 min |
Kovats' RI, polar column, isothermal
Column type | Active phase | Temperature (C) | I | Reference | Comment |
---|---|---|---|---|---|
Packed | Carbowax 20M | 130. | 438. | Widmer, 1967 | Diatoport P; Column length: 7.9 m |
Packed | Carbowax 20M | 70. | 427. | 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 | Petrocol DH | 384. | 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, isothermal
Column type | Active phase | Temperature (C) | I | Reference | Comment |
---|---|---|---|---|---|
Capillary | Methyl Silicone | 50. | 383. | N/A | N2; Column length: 74.6 m; Column diameter: 0.28 mm |
Packed | Methyl Silicone | 50. | 400. | Huguet, 1961 | Nitrogen, Celite C-22; Column length: 2.5 m |
Normal alkane RI, non-polar column, temperature ramp
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | Polydimethyl siloxane: CP-Sil 5 CB | 385. | Bramston-Cook, 2013 | 60. m/0.25 mm/1.0 μm, Helium, 45. C @ 1.45 min, 3.6 K/min, 210. C @ 2.72 min |
Capillary | Petrocol DH | 370. | 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 | 388. | Chupalov and Zenkevich, 1996 | N2, 3. K/min; Column length: 52. m; Column diameter: 0.26 mm; Tstart: 50. C; Tend: 220. C |
Capillary | DB-1 | 386. | Ciccioli, Cecinato, et al., 1992 | 60. m/0.32 mm/1.2 μm, He, 30. C @ 10. min, 3. K/min; Tend: 240. C |
Normal alkane RI, non-polar column, custom temperature program
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | Methyl Silicone | 384. | Chen and Feng, 2007 | Program: not specified |
Capillary | Methyl Silicone | 390. | Blunden, Aneja, et al., 2005 | 60. m/0.32 mm/1.0 μm, Helium; Program: -50 0C (2 min) 8 0C/min -> 200 0C (7.75 min) 25 0C -> 225 0C (8 min) |
Capillary | Polydimethyl siloxane | 383. | Junkes, Castanho, et al., 2003 | Program: not specified |
Capillary | Methyl Silicone | 387. | Spieksma, 1999 | Program: not specified |
Capillary | Polydimethyl siloxanes | 388. | Zenkevich, Chupalov, et al., 1996 | Program: not specified |
Packed | Apieson L | 390. | Kojima, Fujii, et al., 1980 | Chromosorb W; Column length: 20. m; Program: not specified |
Packed | SE-30 | 390. | Robinson and Odell, 1971 | N2, Chromosorb W; Column length: 6.1 m; Program: 50C910min) => 20C/min => 90(6min) => 10C/min => 150C(hold) |
References
Go To: Top, IR Spectrum, Mass spectrum (electron ionization), UV/Visible spectrum, Vibrational and/or electronic energy levels, Gas Chromatography, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Jones and Taylor, 1955
Jones, L.C., Jr.; Taylor, L.W.,
Far ultraviolet absorption spectra of unsaturated and aromatic hydrocarbons,
Anal. Chem., 1955, 27, 2, 228-237. [all data]
Shimanouchi, 1972
Shimanouchi, T.,
Tables of Molecular Vibrational Frequencies Consolidated Volume I, National Bureau of Standards, 1972, 1-160. [all data]
Aflalaye, Sternberg, et al., 1995
Aflalaye, A.; Sternberg, R.; Raulin, F.; Vidal-Madjar, C.,
Gas chromatography of Titan's atmosphere. VI. Analysis of low-molecular-mass hydrocarbons and nitriles with BPX5 capillary columns,
J. Chromatogr. A, 1995, 708, 2, 283-291, https://doi.org/10.1016/0021-9673(95)00410-O
. [all data]
Do and Raulin, 1992
Do, L.; Raulin, F.,
Gas chromatography of Titan's atmosphere. III. Analysis of low-molecular-weight hydrocarbons and nitriles with a CP-Sil-5 CB WCOT capillary column,
J. Chromatogr., 1992, 591, 1-2, 297-301, https://doi.org/10.1016/0021-9673(92)80247-R
. [all data]
Do and Raulin, 1989
Do, L.; Raulin, F.,
Gas chromatography of Titan's atmosphere. I. Analysis of low-molecular-weight hydrocarbons and nitriles with a PoraPLOT Q porous polymer coated open-tubular capillary column,
J. Chromatogr., 1989, 481, 45-54, https://doi.org/10.1016/S0021-9673(01)96751-2
. [all data]
Lubeck and Sutton, 1984
Lubeck, A.J.; Sutton, D.L.,
Kovats Retention Indices of Selected Olefins on Bonded Phase Fused Silica Capillaries,
J. Hi. Res. Chromatogr. Chromatogr. Comm., 1984, 7, 9, 542-544, https://doi.org/10.1002/jhrc.1240070913
. [all data]
Bredael, 1982
Bredael, P.,
Retention indices of hydrocarbons on SE-30,
J. Hi. Res. Chromatogr. Chromatogr. Comm., 1982, 5, 6, 325-328, https://doi.org/10.1002/jhrc.1240050610
. [all data]
Nijs and Jacobs, 1981
Nijs, H.H.; Jacobs, P.A.,
On-Line Single Run Analysis of Effluents from a Fischer-Tropsch Reactor,
J. Chromatogr. Sci., 1981, 19, 1, 40-45, https://doi.org/10.1093/chromsci/19.1.40
. [all data]
Chrétien and Dubois, 1977
Chrétien, J.R.; Dubois, J.E.,
Topological analysis of gas-liquid chromatographic behavior of alkenes,
Anal. Chem., 1977, 49, 6, 747-756, https://doi.org/10.1021/ac50014a021
. [all data]
Matukuma, 1969
Matukuma, A.,
Retention indices of alkanes through C10 and alkenes through C8 and relation between boiling points and retention data,
Gas Chromatogr., Int. Symp. Anal. Instrum. Div Instrum Soc. Amer., 1969, 7, 55-75. [all data]
Hively and Hinton, 1968
Hively, R.A.; Hinton, R.E.,
Variation of the retention index with temperature on squalane substrates,
J. Gas Chromatogr., 1968, 6, 4, 203-217, https://doi.org/10.1093/chromsci/6.4.203
. [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]
Zulaïca and Guiochon, 1966
Zulaïca, J.; Guiochon, G.,
Analyse des hauts polymères par chromatographie en phase gazeuse de leurs produits de pyrolyse. II. Application à quelques hydrocarbures macromoléculaires purs,
Bull. Soc. Chim. Fr., 1966, 4, 1351-1363. [all data]
Haagen-Smit Laboratory, 1997
Haagen-Smit Laboratory,
Procedure for the detailed hydrocarbon analysis of gasolines by single column high efficiency (capillary) column gas chromatography, SOP NO. MLD 118, Revision No. 1.1, California Environmental Protection Agency, Air Resources Board, El Monte, California, 1997, 22. [all data]
Hoekman, 1993
Hoekman, S.K.,
Improved gas chromatography procedure for speciated hydrocarbon measurements of vehicle emissions,
J. Chromatogr., 1993, 639, 2, 239-253, https://doi.org/10.1016/0021-9673(93)80260-F
. [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]
Huguet, 1961
Huguet, M.,
Kovats retention indices in the qualitative analysis of light hydrocarbons by gas chromatography, Journees internationales d'etude des methodes de separation immediate et de chromatographie, 1961, 69. [all data]
Bramston-Cook, 2013
Bramston-Cook, R.,
Kovats indices for C2-C13 hydrocarbons and selected oxygenated/halocarbons with 100 % dimethylpolysiloxane columns, 2013, retrieved from http://lotusinstruments.com/monographs/List .... [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]
Ciccioli, Cecinato, et al., 1992
Ciccioli, P.; Cecinato, A.; Brancaleoni, E.; Frattoni, M.; Liberti, A.,
Use of carbon adsorption traps combined with high resolution gas chromatography - mass spectrometry for the analysis of polar and non-polar C4-C14 hydrocarbons involved in photochemical smog formation,
J. Hi. Res. Chromatogr., 1992, 15, 2, 75-84, https://doi.org/10.1002/jhrc.1240150205
. [all data]
Chen and Feng, 2007
Chen, Y.; Feng, C.,
QSPR study on gas chromatography retention index of some organic pollutants,
Comput. Appl. Chem. (China), 2007, 24, 10, 1404-1408. [all data]
Blunden, Aneja, et al., 2005
Blunden, J.; Aneja, V.P.; Lonneman, W.A.,
Characterization of non-methane volatile organic compounds at swine facilities in eastern North Carolina,
Atm. Environ., 2005, 39, 36, 6707-6718, https://doi.org/10.1016/j.atmosenv.2005.03.053
. [all data]
Junkes, Castanho, et al., 2003
Junkes, B.S.; Castanho, R.D.M.; Amboni, C.; Yunes, R.A.; Heinzen, V.E.F.,
Semiempirical Topological Index: A Novel Molecular Descriptor for Quantitative Structure-Retention Relationship Studies,
Internet Electronic Journal of Molecular Design, 2003, 2, 1, 33-49. [all data]
Spieksma, 1999
Spieksma, W.,
Determination of vapor liquid equilibrium from the Kovats retention index on dimethylsilicone using the Wilson mixing tool,
J. Hi. Res. Chromatogr., 1999, 22, 10, 565-588, https://doi.org/10.1002/(SICI)1521-4168(19991001)22:10<565::AID-JHRC565>3.0.CO;2-2
. [all data]
Zenkevich, Chupalov, et al., 1996
Zenkevich, I.G.; Chupalov, A.A.; Herzschuh, R.,
Correlation of the Increments of Gas Chromatographic Retention Indices with the Differences of Innermolecular Energies of Reagents and Products of Chemical Reactions,
Zh. Org. Khim. (Rus.), 1996, 32, 11, 1685-1691. [all data]
Kojima, Fujii, et al., 1980
Kojima, T.; Fujii, T.; Hosaka, Y.,
Thermal decomposition products of sterepisomeric polypropylenes,
Mass Spectrometry, 1980, 28, 4, 335-341. [all data]
Robinson and Odell, 1971
Robinson, P.G.; Odell, A.L.,
A system of standard retention indices and its uses. The characterisation of stationary phases and the prediction of retention indices,
J. Chromatogr., 1971, 57, 1-10, https://doi.org/10.1016/0021-9673(71)80001-8
. [all data]
Notes
Go To: Top, IR Spectrum, Mass spectrum (electron ionization), UV/Visible spectrum, Vibrational and/or electronic energy levels, Gas Chromatography, References
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