Benzenemethanol, 4-(1-methylethyl)-, acetate

Formula: C₁₂H₁₆O₂
Molecular weight: 192.2542
IUPAC Standard InChI: InChI=1S/C12H16O2/c1-9(2)12-6-4-11(5-7-12)8-14-10(3)13/h4-7,9H,8H2,1-3H3
IUPAC Standard InChIKey: QBCRVYRADYXNOW-UHFFFAOYSA-N
CAS Registry Number: 59230-57-8
Chemical structure:
This structure is also available as a 2d Mol file
Other names: Cuminyl acetate; 4-Isopropylbenzyl acetate; Cuminic alcohol, acetate; p-Cymen-7-ol acetate; p-Isopropylbenzyl acetate; Cuminyl alcohol, acetate
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Other data available:
- Mass spectrum (electron ionization)
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Gas Chromatography

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

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

Column type	Active phase	I	Reference	Comment
Capillary	HP-5MS	1432.	Singh, Marimuthu, et al., 2006	30. m/0.25 mm/0.25 μm, He; Program: 60C => 1.5C/min => 185C(1min) => 9C/min => 275C(2min)
Capillary	SE-30	1401.	Vinogradov, 2004	Program: not specified
Capillary	SE-30	1409.	Vinogradov, 2004	Program: not specified
Capillary	Methyl Silicone	1409.	Zenkevich, 1999	Program: not specified

Normal alkane RI, polar column, temperature ramp

View large format table.

Column type	Active phase	I	Reference	Comment
Capillary	Innowax	1981.	Suleimenov, Atazharova, et al., 2003	He, 60. C @ 10. min, 4. K/min, 220. C @ 10. min; Column length: 60. m; Column diameter: 0.25 mm

Normal alkane RI, polar column, custom temperature program

View large format table.

Column type	Active phase	I	Reference	Comment
Capillary	Innowax FSC	1981.	Baser, Demirci, et al., 2009	60. m/0.25 mm/0.25 μm, Helium; Program: 60 0C (10 min) 4 0C/min -> 220 0C (10 min) 1 0C/min -> 240 0C
Capillary	Carbowax 20M	1952.	Vinogradov, 2004	Program: not specified

References

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Singh, Marimuthu, et al., 2006
Singh, G.; Marimuthu, P.; de Heluani, C.S.; Catalan, C.A.N., Antioxidant and biocidal activities of Carum nigrum (seed) essential oil, oleoresin, and their selected components, J. Agric. Food Chem., 2006, 54, 1, 174-181, https://doi.org/10.1021/jf0518610 . [all data]

Vinogradov, 2004
Vinogradov, B.A., Production, composition, properties and application of essential oils, 2004, retrieved from http://viness.narod.ru. [all data]

Zenkevich, 1999
Zenkevich, I.G., Analytical Parameters of Components of essential Oils for their Gas Chromatographic and Chromato-Mass-Spectral Identification. Acetates of Terpene Alcohols, Rastitelnye Resursy (Plant Resources), 1999, 35, 1, 30-37. [all data]

Suleimenov, Atazharova, et al., 2003
Suleimenov, E.M.; Atazharova, G.A.; Demirchi, B.; Baser, K.H.C.; Adekenov, S.M., Essential oil composition of Artemisia Lercheana and A. Sieversiana of Kazakhstan flora in Recent problems of development of new medicines of natural origin, Proceedings of symposium, St.Petersburg - Pushkin, 2003, 382-385. [all data]

Baser, Demirci, et al., 2009
Baser, K.H.C.; Demirci, B.; Kurkcuoglu, M.; Satin, F.; Tumen, G., Comparative morphological and phytochemical charactertization of Salvia cadmica and S. smyrnaea, Pak. J. Bot., 2009, 41, 4, 1545-1555. [all data]

Notes

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Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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