2-Propenoic acid, 3-phenyl-, 2-methylpropyl ester

Formula: C₁₃H₁₆O₂
Molecular weight: 204.2649
IUPAC Standard InChI: InChI=1S/C13H16O2/c1-11(2)10-15-13(14)9-8-12-6-4-3-5-7-12/h3-9,11H,10H2,1-2H3/b9-8+
IUPAC Standard InChIKey: IQZUZPKOFSOVET-CMDGGOBGSA-N
CAS Registry Number: 122-67-8
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: Cinnamic acid, isobutyl ester; Isobutyl cinnamate; Labdanol; Isobutyl cinammate
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Other data available:
- IR Spectrum
- Mass spectrum (electron ionization)
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Gas Chromatography

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

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

Column type	Active phase	I	Reference	Comment
Packed	SE-30	1598.	van den Dool and Kratz, 1963	Celite; T_start: 75. C; T_end: 228. C

Normal alkane RI, non-polar column, temperature ramp

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Column type	Active phase	I	Reference	Comment
Capillary	HP-1	1601.	Fernandez, Lizzani-Cuvelier, et al., 2003	50. m/0.2 mm/0.5 μm, He, 2. K/min, 220. C @ 45. min; T_start: 60. C

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

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Column type	Active phase	I	Reference	Comment
Capillary	SE-30	1619.	Vinogradov, 2004	Program: not specified
Capillary	OV-1, SE-30, Methyl silicone, SP-2100, OV-101, DB-1, etc.	1598.	Waggott and Davies, 1984	Hydrogen; Column length: 50. m; Column diameter: 0.32 mm; Program: not specified

Normal alkane RI, polar column, custom temperature program

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Column type	Active phase	I	Reference	Comment
Capillary	HP-Innowax	2230.	Narain, Galvao, et al., 2007	30. m/0.25 mm/0.25 μm, Helium; Program: 30 0C (5 min) 5 0C/min -> 100 0C (5 min) 1 0C/min -> 130 0C 10 0C/min -> 195 0C (45 min)
Capillary	Carbowax 20M	2255.	Vinogradov, 2004	Program: not specified

References

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van den Dool and Kratz, 1963
van den Dool, H.; Kratz, P. Dec., A generalization of the retention index system including linear temperature programmed gas-liquid partition chromatography, J. Chromatogr., 1963, 11, 463-471, https://doi.org/10.1016/S0021-9673(01)80947-X . [all data]

Fernandez, Lizzani-Cuvelier, et al., 2003
Fernandez, X.; Lizzani-Cuvelier, L.; Loiseau, A.-M.; Périchet, C.; Delbecque, C., Volatile constituents of benzoin gums: Siam and Sumatra. Part 1., Flavour Fragr. J., 2003, 18, 4, 328-333, https://doi.org/10.1002/ffj.1230 . [all data]

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

Waggott and Davies, 1984
Waggott, A.; Davies, I.W., Identification of organic pollutants using linear temperature programmed retention indices (LTPRIs) - Part II, 1984, retrieved from http://dwi.defra.gov.uk/research/completed-research/reports/dwi0383.pdf. [all data]

Narain, Galvao, et al., 2007
Narain, N.; Galvao, M. deS.; Ferreira, D.DaS.; Navarro, D.M.A.F., Flavor biogeneration in Mangaba (Hancornia speciosa Gomes) fruit, BioEng. Campinas, 2007, 1, 1, 25-31. [all data]

Notes

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Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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