Phenol, 4-heptyl-
- Formula: C13H20O
- Molecular weight: 192.2973
- IUPAC Standard InChI: InChI=1S/C13H20O/c1-2-3-4-5-6-7-12-8-10-13(14)11-9-12/h8-11,14H,2-7H2,1H3
- IUPAC Standard InChIKey: KNDDEFBFJLKPFE-UHFFFAOYSA-N
- CAS Registry Number: 1987-50-4
- 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: p-Heptylphenol; 4-n-Heptylphenol; p-n-Heptylphenol; 4-Heptylphenol
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Phase change data
Go To: Top, 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: Thermodynamics Research Center, NIST Boulder Laboratories, Chris Muzny director
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| Tfus | 297.15 | K | N/A | Coulthard, Marshall, et al., 1930 | Uncertainty assigned by TRC = 2. K |
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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| 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 | A.A.Kutin, Moscow, Russia |
| NIST MS number | 301632 |
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
Van Den Dool and Kratz RI, non-polar column, custom temperature program
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | VF-5MS | 1665.5 | Mjøs, Meier, et al., 2006 | 50. m/0.25 mm/0.25 μm, He; Program: 60C(2min) => 30C/min => 100C => 1C/min => |
| Capillary | VF-5MS | 1669. | Mjøs, Meier, et al., 2006 | 50. m/0.25 mm/0.25 μm, He; Program: 60C(2min) => 30C/min => 100C => 2C/min => |
| Capillary | VF-5MS | 1673.8 | Mjøs, Meier, et al., 2006 | 50. m/0.25 mm/0.25 μm, He; Program: 60C(2min) => 30C/min => 100C => 4C/min => |
Normal alkane RI, non-polar column, temperature ramp
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | DB-5 | 1678. | Czerny, Brueckner, et al., 2011 | 30. m/0.32 mm/0.25 μm, Helium, 40. C @ 2. min, 8. K/min, 250. C @ 5. min |
Normal alkane RI, polar column, temperature ramp
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | DB-FFAP | 2679. | Czerny, Brueckner, et al., 2011 | 30. m/0.32 mm/0.25 μm, Helium, 40. C @ 2. min, 8. K/min, 230. C @ 5. min |
References
Go To: Top, Phase change data, 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.
Coulthard, Marshall, et al., 1930
Coulthard, C.E.; Marshall, J.; Pyman, F.L.,
The Variation of Phenol Coefficients in a Homologous Series of Phenols,
J. Chem. Soc., 1930, 1930, 280. [all data]
Mjøs, Meier, et al., 2006
Mjøs, S.A.; Meier, S.; Boitsov, S.,
Alkylphenol retention indices,
J. Chromatogr. A, 2006, 1123, 1, 98-105, https://doi.org/10.1016/j.chroma.2006.05.002
. [all data]
Czerny, Brueckner, et al., 2011
Czerny, M.; Brueckner, R.; Kirchoff, E.; Schmitt, R.; Buettner, A.,
The influence of molecular structure on odor qualities and odor detection thresholds of volatile alkylated phenols,
Chem. Senses, 2011, 1-15, retrieved from http://chemie.oxfordjournals.org. [all data]
Notes
Go To: Top, Phase change data, Mass spectrum (electron ionization), Gas Chromatography, References
- Symbols used in this document:
Tfus Fusion (melting) point - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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