1-Cyclohexene-1-carboxaldehyde, 4-(1-methylethenyl)-

Formula: C₁₀H₁₄O
Molecular weight: 150.2176
IUPAC Standard InChI: InChI=1S/C10H14O/c1-8(2)10-5-3-9(7-11)4-6-10/h3,7,10H,1,4-6H2,2H3
IUPAC Standard InChIKey: RUMOYJJNUMEFDD-UHFFFAOYSA-N
CAS Registry Number: 2111-75-3
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:
- 1-Cyclohexene-1-carboxaldehyde, 4-(1-methylethenyl)-, (S)-
Stereoisomers:
- Perillic aldehyde
Other names: 1-Cyclohexene-1-carboxaldehyde, 4-isopropenyl-; Perilla aldehyde; Perillal; Perillaldehyde; p-Mentha-1,8-dien-7-al; Dihydrocuminyl aldehyde; 4-Isopropenyl-1-cyclohexene-1-carboxaldehyde; para-Mentha-1,8-dien-7-al; Perillyl aldehyde; NSC 138642; 4-Isopropenyl-1-cyclohexene-1-carbaldehyde; 6611-91-2; 21090-66-4; α-Perilla aldehyde; p-Isopropenyl cyclohexencarbaldehyde; perrilaldehyde; Perrilla aldehyde; 4-isopropenylcyclohex-1-enecarbaldehyde
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Van Den Dool and Kratz RI, polar column, temperature ramp

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

Column type	Capillary	Capillary	Capillary	Capillary	Capillary
Active phase	RTX-Wax	DB-Wax	Innowax	Supelcowax	Supelcowax
Column length (m)	60.	60.	15.	25.	25.
Carrier gas		N2	He
Substrate
Column diameter (mm)	0.22	0.25	0.25	0.25	0.25
Phase thickness (μm)	0.25	0.25	0.25	0.25	0.25
T_start (C)	60.	70.	35.	35.	35.
T_end (C)	220.	230.	225.	225.	225.
Heat rate (K/min)	2.	2.	4.	4.	4.
Initial hold (min)		2.	5.	5.	5.
Final hold (min)	20.	20.	20.	10.	10.
I	1759.	1817.	1785.	1818.	1818.
Reference	Cozzani, Muselli, et al., 2005	Njoroge, Koaze, et al., 2005	Chisholm, Jell, et al., 2003	Chisholm, Wilson, et al., 2003	Chisholm, Wilson, et al., 2003
Comment	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI

Column type	Capillary	Capillary	Capillary	Capillary	Capillary
Active phase	Supelcowax	Supelcowax	DB-Wax	DB-Wax	Carbowax 20M
Column length (m)	25.	25.	60.	60.	25.
Carrier gas			N2	N2	H2
Substrate
Column diameter (mm)	0.25	0.25	0.25	0.25	0.25
Phase thickness (μm)	0.25	0.25	0.25	0.25	0.3
T_start (C)	35.	35.	70.	70.	50.
T_end (C)	225.	225.	230.	230.	200.
Heat rate (K/min)	4.	4.	2.	2.	3.
Initial hold (min)	5.	5.	2.	2.	1.
Final hold (min)	10.	10.	20.	20.	20.
I	1814.	1817.	1797.	1793.	1788.
Reference	Chisholm, Wilson, et al., 2003	Chisholm, Wilson, et al., 2003	Choi, 2003	Choi and Sawamura, 2000	Bicchi, Rubiolo, et al., 1998
Comment	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI

Column type	Capillary
Active phase	Carbowax 20M
Column length (m)	60.
Carrier gas	He
Substrate
Column diameter (mm)	0.32
Phase thickness (μm)	0.425
T_start (C)	45.
T_end (C)	300.
Heat rate (K/min)	3.
Initial hold (min)	3.
Final hold (min)	20.
I	1776.
Reference	Mondello, Dugo, et al., 1995
Comment	MSDC-RI

References

Go To: Top, Van Den Dool and Kratz RI, polar column, temperature ramp, Notes

Cozzani, Muselli, et al., 2005
Cozzani, S.; Muselli, A.; Desjobert, J.-M.; Bernardini, A.-F.; Tomi, F.; Casanova, J., Chemical composition of essential oil of Teucrium polium subsp. capitatum (L.) from Corsica, Flavour Fragr. J., 2005, 20, 4, 436-441, https://doi.org/10.1002/ffj.1463 . [all data]

Njoroge, Koaze, et al., 2005
Njoroge, S.M.; Koaze, H.; Karanja, P.N.; Sawamura, M., Volatile Constituents of Redblush Grapefruit ( Citrus paradisi) and Pummelo ( Citrus grandis) Peel Essential Oils from Kenya, J. Agric. Food Chem., 2005, 53, 25, 9790-9794, https://doi.org/10.1021/jf051373s . [all data]

Chisholm, Jell, et al., 2003
Chisholm, M.G.; Jell, J.A.; Cass, D.M., Jr., Characterization of the major odorants found in the peel oil of Citrus reticulata Blanco cv. Clementine using gas chromatography-olfactometry, Flavour Fragr. J., 2003, 18, 4, 275-281, https://doi.org/10.1002/ffj.1188 . [all data]

Chisholm, Wilson, et al., 2003
Chisholm, M.G.; Wilson, M.A.; Gaskey, G.M., Characterization of aroma volatiles in key lime essential oils (Cirtrus aurantifolia Swingle), Flavour Fragr. J., 2003, 18, 2, 106-115, https://doi.org/10.1002/ffj.1172 . [all data]

Choi, 2003
Choi, H.-S., Character impact odorants of Citrus Hallabong [(C. unshiu Marcov × C. sinensis Osbeck) × C. reticulata Blanco] cold-pressed peel oil, J. Agric. Food Chem., 2003, 51, 9, 2687-2692, https://doi.org/10.1021/jf021069o . [all data]

Choi and Sawamura, 2000
Choi, H.-S.; Sawamura, M., Composition of the essential oil of Citrus tamurana Hort. ex Tanaka (Hyuganatsu), J. Agric. Food Chem., 2000, 48, 10, 4868-4873, https://doi.org/10.1021/jf000651e . [all data]

Bicchi, Rubiolo, et al., 1998
Bicchi, C.; Rubiolo, P.; Marschall, H.; Weyerstahl, P.; Laurent, R., Constituents of Artemisia roxburghiana Besser essential oil, Flavour Fragr. J., 1998, 13, 1, 40-46, https://doi.org/10.1002/(SICI)1099-1026(199801/02)13:1<40::AID-FFJ688>3.0.CO;2-Z . [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]

Notes

Go To: Top, Van Den Dool and Kratz RI, polar column, temperature ramp, References

Symbols used in this document:

T_end Final temperature

T_start Initial temperature
Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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