Benzenemethanol, α,α,4-trimethyl-

Formula: C₁₀H₁₄O
Molecular weight: 150.2176
IUPAC Standard InChI: InChI=1S/C10H14O/c1-8-4-6-9(7-5-8)10(2,3)11/h4-7,11H,1-3H3
IUPAC Standard InChIKey: XLPDVYGDNRIQFV-UHFFFAOYSA-N
CAS Registry Number: 1197-01-9
Chemical structure:
This structure is also available as a 2d Mol file or as a computed 3d SD file
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Other names: p-Cymen-8-ol; 1-Methyl-4-(α-hydroxyisopropyl)benzene; 1-Methyl-4-(1-hydroxy-1-methylethyl)benzene; 2-(4-Methylphenyl)-2-propanol; 8-Hydroxy-p-cymene; p-Cymene-8-ol; para-Cymen-8-ol; p-Cymen-α-ol; p-Cymenol-8; p-cymenol; Cymen-8-ol; α,α,4-Trimethylbenzyl alcohol; α-4-Trimethyl-benzenemethanol; ρ-Cymene-8-ol; cimen-8-ol; Benzenemethanol,a`,a`,4-trimethyl-
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Van Den Dool and Kratz RI, non-polar column, custom temperature program

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

Column type	Capillary	Capillary	Capillary	Capillary	Capillary
Active phase	HP-5MS	BPX-5	BPX-5	HP-5MS	5 % Phenyl methyl siloxane
Column length (m)	30.	30.	30.	30.	30.
Carrier gas	He	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	0.15
Program	60C (1 min) => 5 C/min => 210C => 10 C/min => 280C (15 min)	35C => 4C/min => 200C => 30C/min => 300C (3min)	35C(5min) => 3C/min => 210C => 40C/min => 240C (4min)	50C (3min) => 3C/min => 200C => 6C/min => 240C	45C => 1C/min => 100C => 5C/min => 250C (10min)
I	1189.3	1199.	1216.	1183.	1183.
Reference	Andriamaharavo, 2014	Dharmawan, Kasapis, et al., 2007	Cardeal, da Silva, et al., 2006	Akpulat, Tepe, et al., 2005	Sacchetti, Maietti, et al., 2005
Comment	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI

Column type	Capillary	Capillary	Capillary	Capillary
Active phase	CBP-5	DB-5	DB-5	SE-52
Column length (m)	50.	30.	30.	25.
Carrier gas	He	H2	H2	He
Substrate
Column diameter (mm)	0.25	0.25	0.25	0.25
Phase thickness (μm)	0.25	0.25	0.25	0.25
Program	60C(2min) => 3C/min => 240C => 10C/min => 280C(10min)	40C(5min) => 2C/min => 220C => 5C/min => 250C(15min)	40C(5min) => 2C/min => 220C => 5C/min => 250C(15min)	60 0C (8 min) 3 K/min -> 180 0C 20 K/min -> 230 0C
I	1176.	1180.	1182.	1184.
Reference	Azevedo, Campos, et al., 2002	Boulanger, Chassagne, et al., 1999	Boulanger, Chassagne, et al., 1999	Loayza, de Groot, et al., 1999
Comment	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI

References

Go To: Top, Van Den Dool and Kratz RI, non-polar column, custom temperature program, Notes

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

Dharmawan, Kasapis, et al., 2007
Dharmawan, J.; Kasapis, S.; Curran, P.; Johnson, J.R., Characterization of volatile compounds in selected citrus fruits from Asia. Part I: freshly-squeezed juice, Flavour Fragr. J., 2007, 22, 3, 228-232, https://doi.org/10.1002/ffj.1790 . [all data]

Cardeal, da Silva, et al., 2006
Cardeal, Z.L.; da Silva, M.D.R.G.; Marriott, P.J., Comprehensive two-dimensional gas chromatography/mass spectrometric analysis of pepper volatiles, Rapid Commun. Mass Spectrom., 2006, 20, 19, 2823-2836, https://doi.org/10.1002/rcm.2665 . [all data]

Akpulat, Tepe, et al., 2005
Akpulat, H.A.; Tepe, B.; Sokmen, A.; Daferera, D.; Polissiou, M., Composition of the essential oils of Tanacetum argyrophyllum (C. Koch) Tvzel. var. argyrophyllum and Tanacetum parthenium (L.) Schultz Bip. (Asteraceae) from Turkey, Biochem. Syst. Ecol., 2005, 33, 5, 511-516, https://doi.org/10.1016/j.bse.2004.10.006 . [all data]

Sacchetti, Maietti, et al., 2005
Sacchetti, G.; Maietti, S.; Muzzoli, M.; Scaglianti, M.; Manfredini, S.; Radice, M.; Bruni, R., Comparative evaluation of 11 essential oils of different origin as functional antioxidants, antiradicals and antimicrobials in foods, Food Chem., 2005, 91, 4, 621-632, https://doi.org/10.1016/j.foodchem.2004.06.031 . [all data]

Azevedo, Campos, et al., 2002
Azevedo, N.R.; Campos, I.F.P.; Ferreira, H.D.; Portes, T.A.; Seraphin, J.C.; de Paula, J.R.; Santos, S.C.; Ferri, P.H., Essential oil chemotypes in Hyptis suaveolens from Brazilian Cerrado, Biochem. Syst. Ecol., 2002, 30, 3, 205-216, https://doi.org/10.1016/S0305-1978(01)00075-8 . [all data]

Boulanger, Chassagne, et al., 1999
Boulanger, R.; Chassagne, D.; Crouzet, J., Free and bound flavour components of amazonian fruits. 1: Bacuri, Flavour Fragr. J., 1999, 14, 5, 303-311, https://doi.org/10.1002/(SICI)1099-1026(199909/10)14:5<303::AID-FFJ834>3.0.CO;2-C . [all data]

Loayza, de Groot, et al., 1999
Loayza, I.; de Groot, W.; Lorenzo, D.; Dellacassa, E.; Mondello, L.; Dugo, G., Composition of the essential oil of Porophyllum ruderale (Jacq.) Cass. from Bolivia, Flavour Fragr. J., 1999, 14, 6, 393-398, https://doi.org/10.1002/(SICI)1099-1026(199911/12)14:6<393::AID-FFJ849>3.0.CO;2-5 . [all data]

Notes

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Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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