1,3,6-Heptatriene, 5-methyl-
- Formula: C8H12
- Molecular weight: 108.1809
- IUPAC Standard InChI: InChI=1S/C8H12/c1-4-6-7-8(3)5-2/h4-8H,1-2H2,3H3/b7-6+
- IUPAC Standard InChIKey: NDRUXLROLQGDNL-VOTSOKGWSA-N
- CAS Registry Number: 925-52-0
- 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. - Other names: CH2=CHCH=CHCH(CH3)CH=CH2; 5-Methyl-1,3,6-heptatriene
- Permanent link for this species. Use this link for bookmarking this species for future reference.
- Information on this page:
- Options:
Gas phase ion energetics data
Go To: Top, IR Spectrum, Mass spectrum (electron ionization), 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:
LBLHLM - Sharon G. Lias, John E. Bartmess, Joel F. Liebman, John L. Holmes, Rhoda D. Levin, and W. Gary Mallard
View reactions leading to C8H12+ (ion structure unspecified)
Ionization energy determinations
| IE (eV) | Method | Reference | Comment |
|---|---|---|---|
| 8.4 ± 0.1 | EI | Groenwold and Gross, 1984 | LBLHLM |
Appearance energy determinations
| Ion | AE (eV) | Other Products | Method | Reference | Comment |
|---|---|---|---|---|---|
| C7H9+ | 8.8 ± 0.1 | CH3 | EI | Groenwold and Gross, 1984 | LBLHLM |
IR Spectrum
Go To: Top, Gas phase ion energetics data, Mass spectrum (electron ionization), 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: Coblentz Society, Inc.
Condensed Phase Spectrum
Notice: This spectrum may be better viewed with a Javascript and HTML 5 enabled browser.
Notice: Except where noted, spectra from this collection were measured on dispersive instruments, often in carefully selected solvents, and hence may differ in detail from measurements on FTIR instruments or in other chemical environments. More information on the manner in which spectra in this collection were collected can be found here.
Notice: Concentration information is not available for this spectrum and, therefore, molar absorptivity values cannot be derived.
Additional Data
View scan of original (hardcopy) spectrum.
View image of digitized spectrum (can be printed in landscape orientation).
View spectrum image in SVG format.
Download spectrum in JCAMP-DX format.
| Owner | COBLENTZ SOCIETY Collection (C) 2018 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved. |
|---|---|
| Origin | DOW CORNING CORP. |
| Source reference | COBLENTZ NO. 4770 |
| Date | Not specified, most likely prior to 1970 |
| Name(s) | (3E)-5-methyl-1,3,6-heptatriene |
| State | SOLUTION (10% IN CCl4 FOR 3800-1300, 10% IN CS2 FOR 1300-620, AND 10% CCl4 FPR 620-250 CM-1) VERSUS SOLVENT |
| Instrument | PERKIN-ELMER 521 (GRATING) |
| Instrument parameters | FILTERS AT 3150, 2500, 2000, 1150, 700, 410; GRATING CHANGES AT 2000, 630 CM-1 |
| Path length | 0.012, 0.011, AND 0.010 CM (CsBr CELL) COMMERCIAL PURITY |
| Resolution | 4 |
| Sampling procedure | TRANSMISSION |
| Data processing | DIGITIZED BY NIST FROM HARD COPY (FROM TWO SEGMENTS) |
Mass spectrum (electron ionization)
Go To: Top, Gas phase ion energetics data, 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 by: NIST Mass Spectrometry Data Center, William E. Wallace, director
Spectrum
Notice: This spectrum may be better viewed with a Javascript and HTML 5 enabled browser.
Additional Data
View image of digitized spectrum (can be printed in landscape orientation).
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. |
|---|---|
| Origin | D.HENNEBERG, MAX-PLANCK INSTITUTE, MULHEIM, WEST GERMANY |
| NIST MS number | 61625 |
Gas Chromatography
Go To: Top, Gas phase ion energetics data, IR Spectrum, Mass spectrum (electron ionization), 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
Normal alkane RI, polar column, custom temperature program
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | BP-20 | 1549. | Pontes, Marques, et al., 2007 | 30. m/0.25 mm/0.25 μm, He; Program: 50C(1min) => 2.5C/min => 100C => 2C/min => 180C => 15C/min => 220C |
References
Go To: Top, Gas phase ion energetics data, IR Spectrum, Mass spectrum (electron ionization), Gas Chromatography, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Groenwold and Gross, 1984
Groenwold, G.S.; Gross, M.L.,
Cation radical diels-alder reaction of 1,3-butadiene: A two-step cycloaddition,
J. Am. Chem. Soc., 1984, 106, 6569. [all data]
Pontes, Marques, et al., 2007
Pontes, M.; Marques, J.C.; Camara, J.S.,
Screening of volatile composition from Portuguese multifloral honeys using headspace solid-phase microextraction-gas chromatography-quadrupole mass spectrometry,
Talanta, 2007, 74, 1, 91-103, https://doi.org/10.1016/j.talanta.2007.05.037
. [all data]
Notes
Go To: Top, Gas phase ion energetics data, IR Spectrum, Mass spectrum (electron ionization), Gas Chromatography, References
- Symbols used in this document:
AE Appearance energy - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
- The National Institute of Standards and Technology (NIST) uses its best efforts to deliver a high quality copy of the Database and to verify that the data contained therein have been selected on the basis of sound scientific judgment. However, NIST makes no warranties to that effect, and NIST shall not be liable for any damage that may result from errors or omissions in the Database.
- Customer support for NIST Standard Reference Data products.