Benzaldehyde, 4-(1-methylethyl)-

Formula: C₁₀H₁₂O
Molecular weight: 148.2017
IUPAC Standard InChI: InChI=1S/C10H12O/c1-8(2)10-5-3-9(7-11)4-6-10/h3-8H,1-2H3
IUPAC Standard InChIKey: WTWBUQJHJGUZCY-UHFFFAOYSA-N
CAS Registry Number: 122-03-2
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: Benzaldehyde, p-isopropyl-; p-Cumic aldehyde; p-Isopropylbenzaldehyde; Cumaldehyde; Cumic aldehyde; Cuminal; Cuminaldehyde; Cuminic aldehyde; Cuminyl aldehyde; 4-Isopropylbenzaldehyde; p-Cuminic aldehyde; p-Isopropylbenzenecarboxaldehyde; 4-(1-Methylethyl)benzaldehyde; Cumal; 4-iPr-Benzaldehyde; p-(1-methylethyl)benzaldehyde; 4-Isopropylphenylcarboxaldehyde; NSC 4886
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Normal alkane RI, non-polar column, temperature ramp

Go To: Top, References, Notes

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

Column type	Capillary	Capillary	Capillary	Capillary	Capillary
Active phase	DB-5	HP-5 MS	HP-5 MS	DB-1	HP-5 MS
Column length (m)	30.	30.	30.	25.	30.
Carrier gas	Helium	Helium	Helium	Nitrogen	Helium
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	0.25
T_start (C)	60.	50.	50.	60.	70.
T_end (C)	240.	250.	250.	250.	290.
Heat rate (K/min)	3.	5.	7.	4.	5.
Initial hold (min)		0.5	1.	1.
Final hold (min)		0.5	5.	10.	10.
I	1240.	1237.	1236.	1217.	1246.
Reference	Rodriques, Amorim, et al., 2013	Fanaro, Duarte, et al., 2012	Zouari, Ayadi, et al., 2012	Mirjalili, Salehi, et al., 2010	Radulovic, Dordevic, et al., 2010
Comment	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI

Column type	Capillary	Capillary	Capillary	Capillary	Capillary
Active phase	HP-5MS	DB-5	DB-5	DB-1	DB-5
Column length (m)	30.	30.	60.	30.	30.
Carrier gas	Helium	Helium	He	Helium	Helium
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
T_start (C)	50.	70.	40.	50.	60.
T_end (C)	250.	240.	220.	260.	200.
Heat rate (K/min)	7.	5.	3.	2.5	2.
Initial hold (min)	1.			1.
Final hold (min)	5.			20.	20.
I	1248.	1251.	1255.	1201.	1226.
Reference	Zouari, Zouari, et al., 2010	Lawal and Oyedelji, 2009	Chyau, Tsai, et al., 2007	Monser-Esfahani, Karamkhani, et al., 2007	Tiwary, Nail, et al., 2007
Comment	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI

Column type	Capillary	Capillary	Capillary	Capillary	Capillary
Active phase	DB-5	HP-5 MS	HP-5MS	HP-5	DB-5
Column length (m)	30.	30.	30.	30.	30.
Carrier gas	Helium	Helium	He	He	He
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
T_start (C)	60.	60.	40.	50.	60.
T_end (C)	200.	280.	250.	300.	240.
Heat rate (K/min)	2.	3.	3.	5.	5.
Initial hold (min)			5.	5.	2.
Final hold (min)	20.		10.	5.
I	1239.	1242.	1234.	1245.	1240.
Reference	Tiwary, Nail, et al., 2007	Vagionas, Graikou, et al., 2007	Vichi, Riu-Aumatell, et al., 2007	Figuérédo, Cabassu, et al., 2006	Gohari, Hadjiakhoondi, et al., 2006
Comment	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI

Column type	Capillary	Capillary	Capillary	Capillary	Capillary
Active phase	DB-5	DB-1	5 % Phenyl methyl siloxane	DB-5	DB-5
Column length (m)	30.	60.	30.	30.	30.
Carrier gas	He		Helium	Hydrogen	Hydrogen
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	0.25
T_start (C)	60.	60.	60.	70.	70.
T_end (C)	240.	250.	280.	280.	280.
Heat rate (K/min)	5.	5.	3.	4.	4.
Initial hold (min)	2.			4.	4.
Final hold (min)		10.	30.
I	1240.	1218.	1212.	1239.	1238.
Reference	Gohari A.R., Hadjiakhoondi A., et al., 2006	Hadian, Sonboli, et al., 2006	Marongiu, Piras, et al., 2006	Pino, Marbot, et al., 2006	Pino, Marbot, et al., 2006
Comment	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI

Column type	Capillary	Capillary	Capillary	Capillary	Capillary
Active phase	DB-5	HP-5MS	SPB-5	HP-5	HP-1
Column length (m)	30.	30.		30.	50.
Carrier gas	Hydrogen	He	He	He	He
Substrate
Column diameter (mm)	0.25	0.32		0.25	0.2
Phase thickness (μm)	0.25	0.25		0.25	0.5
T_start (C)	70.	60.	50.	60.	60.
T_end (C)	280.	243.	250.	250.	250.
Heat rate (K/min)	4.	3.	5.	10.	2.
Initial hold (min)	4.		3.	2.
Final hold (min)			15.	10.	60.
I	1256.	1235.	1239.	1250.	1213.
Reference	Pino, Marbot, et al., 2006	Sabulal, Dan, et al., 2006	Stojanovic, Palic, et al., 2006	Wang, Yang, et al., 2006	Bendimerad and Bendiab, 2005
Comment	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI

Column type	Capillary	Capillary	Capillary	Capillary	Capillary
Active phase	DB-5MS	Methyl Silicone	DB-1	HP-5MS	RSL-200
Column length (m)	30.	60.	60.	30.	30.
Carrier gas	He	He	He	He
Substrate
Column diameter (mm)	0.25	0.3	0.25	0.25	0.25
Phase thickness (μm)	0.25		0.25	0.25	0.25
T_start (C)	60.	50.	60.	60.	40.
T_end (C)	240.	240.	250.	200.	280.
Heat rate (K/min)	3.	3.	5.	4.	6.
Initial hold (min)				30.	2.
Final hold (min)					10.
I	1240.	1239.	1221.	1237.	1224.
Reference	Busman, Zoghbi, et al., 2005	Chalchat and Özcan, 2005	Fakhari, Salehi, et al., 2005	Gauvin and Smadja, 2005	Jirovetz, Buchbauer, et al., 2005
Comment	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI

Column type	Capillary	Capillary	Capillary	Capillary	Capillary
Active phase	DB-5	DB-5	HP-5MS	HP-5	DB-1
Column length (m)	30.	30.	30.	30.	60.
Carrier gas	He	He	He	He	He
Substrate
Column diameter (mm)	0.32	0.32	0.25	0.25	0.25
Phase thickness (μm)		0.25	0.32		0.25
T_start (C)	60.	40.	60.	60.	60.
T_end (C)	240.	250.	250.	240.	250.
Heat rate (K/min)	3.	5.	5.	5.	5.
Initial hold (min)		0.5	3.
Final hold (min)		2.			10.
I	1236.	1224.	1247.	1240.	1202.
Reference	Khayyat and Karimi, 2005	Özel, Gögüs, et al., 2005	Pourmortazavi, Ghadiri, et al., 2005	Saeidnia, Gohari, et al., 2005	Salehi, Sonboli, et al., 2005
Comment	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI

Column type	Capillary	Capillary	Capillary	Capillary	Capillary
Active phase	DB-5	DB-5	HP-5MS	DB-1	DB-5
Column length (m)	30.	30.	30.	60.	25.
Carrier gas		He		N2	Nitrogen
Substrate
Column diameter (mm)	0.25	0.32	0.25	0.25	0.25
Phase thickness (μm)	0.25	0.25	0.25	0.25	0.25
T_start (C)	40.	60.	40.	70.	60.
T_end (C)	210.	280.	220.	230.	240.
Heat rate (K/min)	2.	3.	3.	2.	3.
Initial hold (min)	2.		5.	2.
Final hold (min)	33.		10.	20.
I	1240.	1220.	1234.	1222.	1237.
Reference	Stevanovic, Garneau, et al., 2005	Tzakou and Constantinidis, 2005	Vichi, Riu-Aumatell, et al., 2005	Choi, 2004	JAvidnia, Mojab, et al., 2004
Comment	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI

Column type	Capillary	Capillary	Capillary	Capillary	Capillary
Active phase	RTX-1	HP-5MS	HP-5MS	DB-5	HP-5
Column length (m)	30.	30.	30.	30.	25.
Carrier gas	N2	He	He		N2
Substrate
Column diameter (mm)	0.25	0.25	0.25	0.25	0.2
Phase thickness (μm)	0.25	0.25	0.25	0.25	0.5
T_start (C)	60.	50.	60.	50.	30.
T_end (C)	300.	230.	280.	250.	280.
Heat rate (K/min)	4.	5.	4.	3.	3.
Initial hold (min)		2.		5.
Final hold (min)		10.
I	1217.	1228.	1236.	1214.	1249.
Reference	Kalemba and Thiem, 2004	Li and Jiang, 2004	Sadeghpour, Asghari, et al., 2004	Sefidkon, Jamzad, et al., 2004	Shafi, Nambiar, et al., 2004
Comment	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI

Column type	Capillary	Capillary	Capillary	Capillary	Capillary
Active phase	DB-5	RSL-200	RSL-200	DB-5	HP-5
Column length (m)	30.	30.	30.	50.	30.
Carrier gas	He	H2	H2	He	Helium
Substrate
Column diameter (mm)	0.25	0.25	0.25	0.2	0.32
Phase thickness (μm)	0.25	0.25	0.25	0.25
T_start (C)	60.	40.	40.	50.	70.
T_end (C)	240.	280.	280.	220.	210.
Heat rate (K/min)	3.	6.	6.	3.	2.
Initial hold (min)		2.	2.	2.
Final hold (min)		10.	10.		60.
I	1236.	1224.	1284.	1252.	1238.
Reference	Tellez, Khan, et al., 2004	Jirovetz, Buchbauer, et al., 2003	Jirovetz, Buchbauer, et al., 2003	Masotti, Juteau, et al., 2003	Mookdasanit, Tamura, et al., 2003
Comment	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI

Column type	Capillary	Capillary	Capillary	Capillary	Capillary
Active phase	DB-1	DB-5	HP-5	DB-5	DB-1
Column length (m)	50.	30.	30.	30.	60.
Carrier gas	N2	H2	He	He	He
Substrate
Column diameter (mm)	0.25	0.25	0.25	0.25	0.32
Phase thickness (μm)	0.25	0.25	0.25	0.25	0.25
T_start (C)	95.	60.	60.	60.	50.
T_end (C)	240.	280.	280.	240.	200.
Heat rate (K/min)	4.	4.	3.	3.	3.
Initial hold (min)		10.			6.
Final hold (min)		40.
I	1221.	1239.	1221.	1239.	1192.
Reference	Perez-Alonso, Velasco-Negueruela, et al., 2003	Pino, Marbot, et al., 2003	Pitarokili, Tzakou, et al., 2003	da Silva, Luz, et al., 2003	Cimanga, Apers, et al., 2002
Comment	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI

Column type	Capillary	Capillary	Capillary	Capillary	Capillary
Active phase	HP-5	DB-5	PTE-5	RSL-200	RSL-200
Column length (m)	30.	30.	60.	30.	30.
Carrier gas	N2	He	H2	H2	H2
Substrate
Column diameter (mm)	0.25	0.25	0.32	0.32	0.25
Phase thickness (μm)	0.25	0.25	0.30	0.25	0.25
T_start (C)	50.	60.	60.	40.	40.
T_end (C)	250.	240.	285.	280.	280.
Heat rate (K/min)	4.	3.	4.3	6.	6.
Initial hold (min)	5.			5.	2.
Final hold (min)				5.	10.
I	1240.	1241.	1239.	1224.	1224.
Reference	Farah, Fechtal. M., et al., 2002	Flamini, Ertugrul, et al., 2002	Gudzic, Djokovic, et al., 2002	Jirovetz, Buchbauer, et al., 2002	Jirovetz, Smith, et al., 2002
Comment	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI

Column type	Capillary	Capillary	Capillary	Capillary	Capillary
Active phase	SPB-5	DB-5MS	DB-5MS	PTE-5	DB-1
Column length (m)	60.	30.	30.	60.	60.
Carrier gas	He	He	He	H2	He
Substrate
Column diameter (mm)	0.25	0.25	0.25	0.32	0.25
Phase thickness (μm)	0.25	0.25	0.25	0.3	0.25
T_start (C)	50.	60.	60.	60.	50.
T_end (C)	240.	240.	240.	285.	230.
Heat rate (K/min)	5.	3.	3.	4.3	4.
Initial hold (min)	3.
Final hold (min)	10.
I	1255.	1240.	1234.	1239.	1223.
Reference	Kim and Lee, 2002	Maia, Zoghbi, et al., 2002	Cherchi, Deidda, et al., 2001	Stojanovic, Palic, et al., 2001	Eikani, Goodarznia, et al., 1999
Comment	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI

Column type	Capillary	Capillary	Capillary	Capillary	Capillary
Active phase	RTX-1	DB-5MS	SPB-5	CP Sil 5 CB	DB-5
Column length (m)	30.	30.	50.	25.	30.
Carrier gas	N2	He	He	He	Helium
Substrate
Column diameter (mm)	0.25	0.25	0.32	0.25	0.25
Phase thickness (μm)	0.25	0.25	0.25	0.25	0.25
T_start (C)	60.	60.	60.	60.	60.
T_end (C)	300.	240.	240.	300.	240.
Heat rate (K/min)	4.	3.	3.	6.	3.
Initial hold (min)
Final hold (min)			20.
I	1216.	1239.	1241.	1203.	1240.
Reference	Kalemba, 1999	Zoghbi, Andrade, et al., 1999	Doneanu and Anitescu, 1998	Bos, Woerdenbag, et al., 1997	Tellez, Estell, et al., 1997
Comment	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI

Column type	Capillary	Capillary	Capillary	Capillary	Capillary
Active phase	DB-5	DB-5	OV-101	BP-1	OV-101
Column length (m)	30.	30.	50.	25.	50.
Carrier gas					N2
Substrate
Column diameter (mm)	0.25	0.25	0.22	0.33	0.25
Phase thickness (μm)	0.25
T_start (C)	60.	40.	80.	45.	80.
T_end (C)	300.	210.	200.	180.	200.
Heat rate (K/min)	4.	2.	2.	3.	2.
Initial hold (min)	2.	2.		3.
Final hold (min)	5.	33.
I	1235.6	1239.	1227.	1208.	1216.
Reference	Gawdzik, Mardarowicz, et al., 1996	Sohounhloue, Dangou, et al., 1996	Egolf and Jurs, 1993	Wyllie, Brophy, et al., 1990	Yang and Sugisawa, 1990
Comment	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI

Column type	Capillary	Capillary	Capillary	Capillary	Capillary
Active phase	OV-101	OV-101	OV-101	DB-1	OV-101
Column length (m)	50.	50.	50.	50.	50.
Carrier gas	N2	N2	N2		He
Substrate
Column diameter (mm)	0.25	0.25	0.25	0.32	0.31
Phase thickness (μm)
T_start (C)	80.	80.	80.	0.	0.
T_end (C)	200.	200.	200.	250.	225.
Heat rate (K/min)	2.	2.	2.	3.	3.
Initial hold (min)					1.
Final hold (min)
I	1219.	1218.	1219.	1191.	1203.
Reference	Yang and Sugisawa, 1990	Sugisawa, Yang, et al., 1989	Sugisawa, Yang, et al., 1989	Habu, Flath, et al., 1985	del Rosario, de Lumen, et al., 1984
Comment	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI

References

Go To: Top, Normal alkane RI, non-polar column, temperature ramp, Notes

Rodriques, Amorim, et al., 2013
Rodriques, K.A. da.F.; Amorim, L.V.; de Oliveira, J.M.G.; Dias, C.N.; Moraes, D.F.C.; Andrade, E.H. deA.; Maia, J.G.S.; Carneiro, S.M.P.; Carvalho, F.A. deA., Eugenia uniflora L. essential oil as a potential anti-Leishmania agent: effect on Leishmania amazonensis and possible mechanism of action, Evidence-Based Complementary and Alternative Medicine, 2013, 2013, 1-10, https://doi.org/10.1155/2013/279726 . [all data]

Fanaro, Duarte, et al., 2012
Fanaro, G.B.; Duarte, R.C.; Santillo, A.G.; Pinto e Silva, M.E.M.; Purgatto, E.; Villavicento, A.L.C.H., Evaluation of γ-radiation on oolong tea odor volatiles, Radiation Phys. Chem., 2012, 81, 8, 1152-1156, https://doi.org/10.1016/j.radphyschem.2011.11.061 . [all data]

Zouari, Ayadi, et al., 2012
Zouari, N.; Ayadi, I.; Fakhfakh, N.; Rebai, A.; Zouari, S., Variations of chemical composition of essential oils in wild-populations of Thymus algeriensis Boiss et Reut., a North African endemic species, Lipids in Health and Desease, 2012, 11, 1, 28-39, https://doi.org/10.1186/1476-511X-11-28 . [all data]

Mirjalili, Salehi, et al., 2010
Mirjalili, M.H.; Salehi, P.; Sonboli, A.; HAdian, J.; Ebrahimi, S.N.; Yousefzadi, M., The composition and antibacterial activity of the essential oil of Levisticum officinale Koch flowers and fruits at different developmental stages, J. Serb. Chem. Soc., 2010, 75, 12, 1661-1669, https://doi.org/10.2298/JSC100524126M . [all data]

Radulovic, Dordevic, et al., 2010
Radulovic, N.; Dordevic, N.; Markovic, M.; Palic, R., Volatile constituents of Glechoma Hirsuta Waldst. Kit. and G. Hederacea L. (Lamiaceae), Bull. Chem. Soc. Ethiop., 2010, 24, 1, 67-76, https://doi.org/10.4314/bcse.v24i1.52962 . [all data]

Zouari, Zouari, et al., 2010
Zouari, S.; Zouari, N.; Fakhfakh, N.; Bougatel, A.; Ayadi, M.A.; Neffati, M., Chemical composition and biological activities of a new essential oil chemotype of Tunisian Artemisia herba alba Asso, J. Medicinal Plants Res., 2010, 4, 10, 871-880. [all data]

Lawal and Oyedelji, 2009
Lawal, O.A.; Oyedelji, A.O., Chemical composition of the essential oils of Cyperus rotundus L. from South Africa, Molecules, 2009, 14, 8, 2909-2917, https://doi.org/10.3390/molecules14082909 . [all data]

Chyau, Tsai, et al., 2007
Chyau, C.-C.; Tsai, S.-Y.; Yang, J.-H.; Weng, C.-C.; Han, C.-M.; Shih, C.-C.; Mau, J.-L., The essential oil of Glossogyne tenuifolia, Food Chem., 2007, 100, 2, 808-812, https://doi.org/10.1016/j.foodchem.2005.10.044 . [all data]

Monser-Esfahani, Karamkhani, et al., 2007
Monser-Esfahani, H.R.; Karamkhani, F.; Nickavar, B.; Abdi, K.; Faramarzi, M.A., The Volatile Constituents of Dracocephalum kotschyi Oils, Chem. Nat. Comp., 2007, 43, 1, 40-43, https://doi.org/10.1007/s10600-007-0027-z . [all data]

Tiwary, Nail, et al., 2007
Tiwary, M.; Nail, S.N.; Tewary, D.K.; Mittal, P.K.; Yadav, S., Chemical composition and larvicidal activities of the essential oil of Zanthoxylum armatum DC (Rutaceae) against three mosquito vectors, J. Vect. Borne Dis., 2007, 44, 9, 198-204. [all data]

Vagionas, Graikou, et al., 2007
Vagionas, K.; Graikou, K.; Ngassapa, O.; Runyoro, D.; Chinou, I., Composition and antimicrobial activity of the essential oils of three Satureja species growing in Tansania, Food Chem., 2007, 103, 2, 319-324, https://doi.org/10.1016/j.foodchem.2006.07.051 . [all data]

Vichi, Riu-Aumatell, et al., 2007
Vichi, S.; Riu-Aumatell, M.; Mora-Pons, M.; Guadayol, J.M.; Buxaderas, S.; López-Tamames, E., Analytical, Nutritional and Clinical Methods. HS-SPME coupled to GC/MS for quality control of Juniperus communis L. berries used for gin aromatization, Food Chem., 2007, 105, 4, 1748-1754, https://doi.org/10.1016/j.foodchem.2007.03.026 . [all data]

Figuérédo, Cabassu, et al., 2006
Figuérédo, G.; Cabassu, P.; Chalchat, J.-C.; Pasquier, B., Studies of Mediterranean oregano populations. VIII. Chemical composition of essential oils of oreganos of various origins, Flavour Fragr. J., 2006, 21, 1, 134-139, https://doi.org/10.1002/ffj.1543 . [all data]

Gohari, Hadjiakhoondi, et al., 2006
Gohari, A.R.; Hadjiakhoondi, A.; Sadat-Ebrahimi, E.; Saeidnia, S.; Shafiee, A., Composition of the volatile oils of Satureja spicigera C. Koch Boiss. and S. macrantha C. A. Mey from Iran, Flavour Fragr. J., 2006, 21, 2, 348-350, https://doi.org/10.1002/ffj.1642 . [all data]

Gohari A.R., Hadjiakhoondi A., et al., 2006
Gohari A.R.; Hadjiakhoondi A.; Sadat-Ebrahimi E.; Saeidnia S.; Shafiee A., Composition of the volatile oils of Satureja spicigera C. Koch Boiss. and S-macrantha C. A. Mey from Iran, Flavour Fragr. J., 2006, 21, 3, 510-512, https://doi.org/10.1002/ffj.1613 . [all data]

Hadian, Sonboli, et al., 2006
Hadian, J.; Sonboli, A.; Ebrahimi, S.N.; Mirjalili, M.H., Essential oil composition of Nepeta satureioides from Iran, Chem. Nat. Compd. (Engl. Transl.), 2006, 42, 2, 175-177, https://doi.org/10.1007/s10600-006-0071-0 . [all data]

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Notes

Go To: Top, Normal alkane RI, non-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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