Phenol, 4-propyl-

Formula: C₉H₁₂O
Molecular weight: 136.1910
IUPAC Standard InChI: InChI=1S/C9H12O/c1-2-3-8-4-6-9(10)7-5-8/h4-7,10H,2-3H2,1H3
IUPAC Standard InChIKey: KLSLBUSXWBJMEC-UHFFFAOYSA-N
CAS Registry Number: 645-56-7
Chemical structure:
This structure is also available as a 2d Mol file or as a computed 3d SD file
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Species with the same structure:
- Phenol, p-propyl-,
Other names: Phenol, p-propyl-; p-Hydroxypropylbenzene; p-Propylphenol; Dihydrochavicol; 4-Propylphenol; 4-n-Propylphenol; p-n-Propylphenol; 1-Hydroxy-4-n-propylbenzene; NSC 65647
Information on this page:
Other data available:
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Gas Chromatography

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Data compiled by: NIST Mass Spectrometry Data Center, William E. Wallace, director

Kovats' RI, non-polar column, isothermal

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Column type	Active phase	Temperature (C)	I	Reference	Comment
Capillary	PS-255	150.	1235.	Engewald, Billing, et al., 1988	50. m/0.30 mm/0.25 μm

Van Den Dool and Kratz RI, non-polar column, temperature ramp

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Column type	Active phase	I	Reference	Comment
Capillary	OV-1	1231.3	Gautzsch and Zinn, 1996	8. K/min; T_start: 35. C; T_end: 300. C

Van Den Dool and Kratz RI, non-polar column, custom temperature program

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Column type	Active phase	I	Reference	Comment
Capillary	HP-5MS	1257.5	Andriamaharavo, 2014	30. m/0.25 mm/0.25 μm, He; Program: 60C (1 min) => 5 C/min => 210C => 10 C/min => 280C (15 min)
Capillary	VF-5MS	1259.9	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	1260.4	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	1261.7	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

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Column type	Active phase	I	Reference	Comment
Capillary	DB-5	1285.	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
Capillary	ZB-5	1262.	Harrison and Priest, 2009	30. m/0.25 mm/0.25 μm, Helium, 40. C @ 1. min, 6. K/min, 280. C @ 9. min

Normal alkane RI, polar column, temperature ramp

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Column type	Active phase	I	Reference	Comment
Capillary	DB-FFAP	2250.	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
Capillary	EC-1000	2275.	Bendall, 2001	30. m/0.25 mm/0.25 μm, He, 35. C @ 5. min, 5. K/min, 230. C @ 15. min

Normal alkane RI, polar column, custom temperature program

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Column type	Active phase	I	Reference	Comment
Capillary	SOLGel-Wax	2234.	Shu and Shen, 2008	30. m/0.53 mm/0.50 μm, Helium; Program: 40 0C 7 0C/min -> 180 0C 10 0C/min -> 240 0C (10 min)
Capillary	SOLGel-Wax	2238.	Shu and Shen, 2008	30. m/0.53 mm/0.50 μm, Helium; Program: not specified

References

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Engewald, Billing, et al., 1988
Engewald, W.; Billing, U.; Topalova, I.; Petsev, N., Structure-retention correlations of alkylphenols in gas-liquid and gas-solid chromatography, J. Chromatogr., 1988, 446, 71-77, https://doi.org/10.1016/S0021-9673(00)94419-4 . [all data]

Gautzsch and Zinn, 1996
Gautzsch, R.; Zinn, P., Use of incremental models to estimate the retention indexes of aromatic compounds, Chromatographia, 1996, 43, 3/4, 163-176, https://doi.org/10.1007/BF02292946 . [all data]

Andriamaharavo, 2014
Andriamaharavo, N.R., Retention Data. NIST Mass Spectrometry Data Center., NIST Mass Spectrometry Data Center, 2014. [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]

Harrison and Priest, 2009
Harrison, B.M.; Priest, F.G., Composition of peaks used in the preparation of malt for Scotch Whisky production - influence of geographical source and extraction depth, J. Agric. Food Chem., 2009, 57, 6, 2385-2391, https://doi.org/10.1021/jf803556y . [all data]

Bendall, 2001
Bendall, J.G., Aroma compounds of fresh milk from New Zealand cows fed different diets, J. Agric. Food Chem., 2001, 49, 10, 4825-4832, https://doi.org/10.1021/jf010334n . [all data]

Shu and Shen, 2008
Shu, N.; Shen, H., Aroma-impact compounds in Lysimachia foenum-graecum extracts, Flavour Fragr. J., 2008, 24, 1, 1-6, https://doi.org/10.1002/ffj.1908 . [all data]

Notes

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Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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