Lilial

Formula: C₁₄H₂₀O
Molecular weight: 204.3080
IUPAC Standard InChI: InChI=1S/C14H20O/c1-11(10-15)9-12-5-7-13(8-6-12)14(2,3)4/h5-8,10-11H,9H2,1-4H3
IUPAC Standard InChIKey: SDQFDHOLCGWZPU-UHFFFAOYSA-N
CAS Registry Number: 80-54-6
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: Propanal, α-methyl-β-(p-tert.-butylphenyl)-; p-tert-Butyl-α-methylhydrocinnamaldehyde; Benzenepropanal, 4-(1,1-dimethylethyl)-α-methyl-; α-Methyl-p-(tert-butyl)hydrocinnamaldehyde; α-Methyl, β-(p-tert-butylphenyl)propionaldehyde; p-tert-Butyl-α-methylhydrocinnamic aldehyde; Hydrocinnamaldehyde, p-tert-butyl-α-methyl-; Lilyal; Propionaldehyde, β-(4-tert-butylphenyl)-α-methyl-; p-t-Butyl-α-methylhydrocinnamaldehyde; Benzenepropanal, 4-tert-butyl-α-methyl-; Lily aldehyde; Benzenepropanal, 4-(tert-butyl)-alpha-methyl-; 4-tert-butyl-α-methyl hydrocinnamic aldehyde; 2-[(4-tert-Butylphenyl)methyl]propanal; NSC 22275; 2-(4-tert-butylbenzyl)propionaldehyde
Permanent link for this species. Use this link for bookmarking this species for future reference.
Information on this page:
Other data available:
- IR Spectrum
- Mass spectrum (electron ionization)
Options:
- Switch to calorie-based units

Gas Chromatography

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	SE-30	100.	1500.0	Tudor, 1997	40. m/0.35 mm/0.35 μm

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

View large format table.

Column type	Active phase	I	Reference	Comment
Capillary	BPX-5	1535.	Mondello, Casilli, et al., 2005	30. m/0.25 mm/0.25 μm, He; Program: 50C => 1.5C/min => 230C => 15C/min => 260C
Capillary	SE-52	1533.	Mondello, Dugo, et al., 1995	60. m/0.32 mm/0.40 μm, He; Program: 45 C (6 min) 3 C/min -> 111 0C 2 C/min -> 160 C 3 C/min -> 300 C (15 min)

Normal alkane RI, non-polar column, temperature ramp

View large format table.

Column type	Active phase	I	Reference	Comment
Capillary	HP-5 MS	1532.	Radulovic, Blagojevic, et al., 2010	30. m/0.25 mm/0.25 μm, Helium, 5. K/min, 290. C @ 10. min; T_start: 70. C
Capillary	Equity-5 MS	1535.	Mondello, Casilli, et al., 2008	30. m/0.25 mm/0.25 μm, Helium, 1.5 K/min; T_start: 40. C; T_end: 260. C
Capillary	SPB-5	1549.	Vasta, Ratel, et al., 2007	60. m/0.32 mm/1. μm, 40. C @ 5. min, 3. K/min, 230. C @ 5. min

Normal alkane RI, non-polar column, custom temperature program

View large format table.

Column type	Active phase	I	Reference	Comment
Capillary	HP-5MS	1529.	Alissandrakis, Kibaris, et al., 2005	30. m/0.25 mm/0.25 μm, He; Program: 40C(3min) => 2C/min => 180C => 10C/min => 250C(5min)

References

Go To: Top, Gas Chromatography, Notes

Tudor, 1997
Tudor, E., Temperature dependence of the retention index for perfumery compounds on a SE-30 glass capillary column. I. Linear equations, J. Chromatogr. A, 1997, 779, 1-2, 287-297, https://doi.org/10.1016/S0021-9673(97)00453-6 . [all data]

Mondello, Casilli, et al., 2005
Mondello, L.; Casilli, A.; Tranchida, P.Q.; Dugo, G.; Dugo, P., Comprehensive two-dimensional gas chromatography in combination with rapid scanning quadrupole mass spectrometry in perfume analysis, J. Chromatogr. A, 2005, 1067, 1-2, 235-243, https://doi.org/10.1016/j.chroma.2004.09.040 . [all data]

Mondello, Dugo, et al., 1995
Mondello, L.; Dugo, P.; Basile, A.; Dugo, G., Interactive use of linear retention indices, on polar and apolar columns, with a MS-library for reliable identification of complex mixtures, J. Microcolumn Sep., 1995, 7, 6, 581-591, https://doi.org/10.1002/mcs.1220070605 . [all data]

Radulovic, Blagojevic, et al., 2010
Radulovic, N.; Blagojevic, P.; Palic, R., Comparative study of the leaf volatiles of Arctostaphylos uva-ursi (L.) Spreng. and Vaccinium vitis-idaea L. (Ericaceae), Molecules, 2010, 15, 9, 6168-6185, https://doi.org/10.3390/molecules15096168 . [all data]

Mondello, Casilli, et al., 2008
Mondello, L.; Casilli, A.; Tranchida, Q.; Sciarrone, D.; Dugo, P.; Dugo, G., Analysis of allergens in fragrances using multiple heart-cut multidimentional gas chromatography - mass spectrometry, LC-GC Europe, 2008, 21, 130. [all data]

Vasta, Ratel, et al., 2007
Vasta, V.; Ratel, J.; Engel, E., Mass Spectrometry Analysis of Volatile Compounds in Raw Meat for the Authentication of the Feeding Background of Farm Animals, J. Agric. Food Chem., 2007, 55, 12, 4630-4639, https://doi.org/10.1021/jf063432n . [all data]

Alissandrakis, Kibaris, et al., 2005
Alissandrakis, E.; Kibaris, A.C.; Tarantilis, P.A.; Harizanis, P.C.; Polissiou, M., Flavour compounds of Greek cotton honey, J. Sci. Food Agric., 2005, 85, 9, 1444-1452, https://doi.org/10.1002/jsfa.2124 . [all data]

Notes

Go To: Top, Gas Chromatography, References

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.