Benzenemethanol, α-methyl-, acetate

Formula: C₁₀H₁₂O₂
Molecular weight: 164.2011
IUPAC Standard InChI: InChI=1S/C10H12O2/c1-8(12-9(2)11)10-6-4-3-5-7-10/h3-8H,1-2H3
IUPAC Standard InChIKey: QUMXDOLUJCHOAY-UHFFFAOYSA-N
CAS Registry Number: 93-92-5
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.
Species with the same structure:
- Benzenemethanol, α-methyl-, acetate
Other names: Benzyl alcohol, α-methyl-, acetate; α-Methylbenzyl acetate; α-Phenylethyl acetate; sec-Phenylethyl acetate; Gardeniol II; Gardenol; Methylphenylcarbinol acetate; Methylphenylcarbinyl acetate; Styralyl acetate; 1-Phenylethyl acetate; Phenylmethylcarbinyl acetate; Styrallyl acetate; 1-Acetoxy-1-phenylethane; NSC 2397; Styrylallyl acetate; α-Methylbenzyl alcohol, acetate; Acetic acid, 1-phenylethyl ester
Information on this page:
Other data available:
- IR Spectrum
- Mass spectrum (electron ionization)
Data at other public NIST sites:
- Gas Phase Kinetics Database
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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.	1166.7	Tudor, 1997	40. m/0.35 mm/0.35 μm

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

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Column type	Active phase	I	Reference	Comment
Capillary	5 % Phenyl methyl siloxane	1206.	Zaikin, 2010	30. m/0.25 mm/0.25 μm, 15. K/min, 270. C @ 15. min; T_start: 60. C
Capillary	DB-1	1163.6	Chang, Sheng, et al., 1989	2. K/min; Column length: 30. m; Column diameter: 0.25 mm; T_start: 50. C; T_end: 300. C
Capillary	DB-1	1165.0	Chang, Sheng, et al., 1989	2. K/min; Column length: 30. m; Column diameter: 0.25 mm; T_start: 50. C; T_end: 300. C

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

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Column type	Active phase	I	Reference	Comment
Capillary	HP-5	1194.	Isidorov, Krajewska, et al., 2001	30. m/0.25 mm/0.25 μm, He; Program: 50C => 6C/min => 100C => 4C/min => 280C

Van Den Dool and Kratz RI, polar column, temperature ramp

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Column type	Active phase	I	Reference	Comment
Capillary	DB-Wax	1693.2	Chang, Sheng, et al., 1989	2. K/min; Column length: 30. m; Column diameter: 0.25 mm; T_start: 50. C; T_end: 240. C
Capillary	DB-Wax	1696.0	Chang, Sheng, et al., 1989	2. K/min; Column length: 30. m; Column diameter: 0.25 mm; T_start: 50. C; T_end: 240. C

Normal alkane RI, non-polar column, temperature ramp

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Column type	Active phase	I	Reference	Comment
Capillary	DB-5	1186.	Woerdenbag, Windono, et al., 2004	30. m/0.249 mm/0.25 μm, He, 3. K/min; T_start: 60. C; T_end: 300. C

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

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Column type	Active phase	I	Reference	Comment
Capillary	CP-Sil 8 CB	1190.	de Freitas, Garruti, et al., 2011	30. m/0.25 mm/0.25 μm, Hydrogen; Program: 30 0C 3 0C/min -> 150 0C 20 0C/min -> 220 0C
Capillary	SE-30	1173.	Vinogradov, 2004	Program: not specified

Normal alkane RI, polar column, custom temperature program

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Column type	Active phase	I	Reference	Comment
Capillary	DB-FFAP	1680.	Buettner and Mestres, 2005	30. m/0.32 mm/0.25 μm; Program: 35C(2min) => 40C/min => 60C(2min) => 6C/min => 180C => 10C/min=230C(10min)
Capillary	Carbowax 20M	1673.	Vinogradov, 2004	Program: not specified

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]

Zaikin, 2010
Zaikin, V.G., Personal communication: Retention indices measured during 2010, 2010. [all data]

Chang, Sheng, et al., 1989
Chang, L.P.; Sheng, L.S.; Yang, M.Z.; An, D.K., Retention index of essential oil in temperature-programmed capillary column gas chromatography, Acta Pharm. Sin., 1989, 24, 11, 847-852. [all data]

Isidorov, Krajewska, et al., 2001
Isidorov, V.A.; Krajewska, U.; Dubis, E.N.; Jdanova, M.A., Partition coefficients of alkyl aromatic hydrocarbons and esters in a hexane-acetonitrile system, J. Chromatogr. A, 2001, 923, 1-2, 127-136, https://doi.org/10.1016/S0021-9673(01)00929-3 . [all data]

Woerdenbag, Windono, et al., 2004
Woerdenbag, H.J.; Windono, T.; Bos, R.; Riswan, S.; Quax, W.J., Composition of the essential oils of Kaempferia rotunda L. and Kaempferia angustifolia Roscoe rhizomes from Indonesia, Flavour Fragr. J., 2004, 19, 2, 145-148, https://doi.org/10.1002/ffj.1284 . [all data]

de Freitas, Garruti, et al., 2011
de Freitas, V.M.; Garruti, D. dosS.; Souza Neto, M.A.; Facundo, H.V. daV.; Correia, J.M., Stability of volatile profile and sensory properties of passion fruit during storage in glass bottles, Ciencia e Tecnologia de Alimentos, Campinas, 2011, 31, 2, 349-354, https://doi.org/10.1590/S0101-20612011000200011 . [all data]

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

Buettner and Mestres, 2005
Buettner, A.; Mestres, M., Investigation of the retronasal perception of strawberry aroma aftersmell depending on matrix composition, J. Agric. Food Chem., 2005, 53, 5, 1661-1669, https://doi.org/10.1021/jf048502+ . [all data]

Notes

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Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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