Acetic acid, phenyl-, isopentyl ester
- Formula: C13H18O2
- Molecular weight: 206.2808
- IUPAC Standard InChI: InChI=1S/C13H18O2/c1-11(2)8-9-15-13(14)10-12-6-4-3-5-7-12/h3-7,11H,8-10H2,1-2H3
- IUPAC Standard InChIKey: QWBQBUWZZBUFHN-UHFFFAOYSA-N
- CAS Registry Number: 102-19-2
- 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: Benzeneacetic acid, 3-methylbutyl ester; Isoamyl phenylacetate; Isopentyl phenylacetate; Phenylacetic acid, isopentyl ester; Phenylacetic acid isoamyl ester; Isopentyl alcohol, phenylacetate; Phenylacetic acid, 3-methylbutyl ester; 3-Methylbutyl phenylacetate; NSC 60582
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- Other data available:
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Gas Chromatography
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Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
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 |
|---|---|---|---|---|---|
| Packed | SE-30 | 200. | 1477. | Haken, Hartley, et al., 1983 | Chromosorb W AW DMCS; Column length: 3.7 m |
Van Den Dool and Kratz RI, non-polar column, temperature ramp
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | RTX-5 | 1471.7 | Ádámová, Orinák, et al., 2005 | 30. m/0.25 mm/0.25 μm, N2, 40. C @ 2. min, 5. K/min, 300. C @ 10. min |
| Capillary | HP-5 | 1503. | David, Scanlan, et al., 2000 | 50. m/0.32 mm/1.05 μm, He, 2. K/min; Tstart: 50. C; Tend: 290. C |
Normal alkane RI, non-polar column, temperature ramp
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | ZB-1 | 1460. | Mierendorff, Stahl-Biskup, et al., 2008 | 30. m/0.25 mm/0.25 μm, Nitrogen, 3. K/min; Tstart: 45. C; Tend: 230. C |
| Capillary | DB-5 | 1490. | Masotti, Juteau, et al., 2003 | 50. m/0.2 mm/0.25 μm, He, 50. C @ 2. min, 3. K/min; Tend: 220. C |
Normal alkane RI, non-polar column, custom temperature program
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | Polydimethyl siloxane with 5 % Ph groups | 1490. | Robinson, Adams, et al., 2012 | Program: not specified |
| Capillary | Polydimethyl siloxane with 5 % Ph groups | 1499. | Robinson, Adams, et al., 2012 | Program: not specified |
| Capillary | RTX-5 | 1470. | Ádámová, Orinák, et al., 2005 | 30. m/0.25 mm/0.25 μm, N2; Program: not specified |
| Capillary | SE-30 | 1468. | Vinogradov, 2004 | Program: not specified |
| Capillary | HP-5 | 1503.0 | David, Scanlan, et al., 2002 | 50. m/0.32 mm/1.05 μm, He; Program: not specified |
Normal alkane RI, polar column, temperature ramp
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | Innowax | 2016. | 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
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | Innowax FSC | 2016. | Polatoglu, Demirci, et al., 2010 | 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 | 1991. | Vinogradov, 2004 | Program: not specified |
References
Go To: Top, Gas Chromatography, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Haken, Hartley, et al., 1983
Haken, J.K.; Hartley, H.N.T.; Srisukh, D.,
Retention increments of aromatic esters,
Chromatographia, 1983, 17, 11, 589-596, https://doi.org/10.1007/BF02261941
. [all data]
Ádámová, Orinák, et al., 2005
Ádámová, M.; Orinák, A.; Halás, L.,
Retention indices as identification tool in pyrolysis-capillary gas chromatography,
J. Chromatogr. A, 2005, 1087, 1-2, 131-141, https://doi.org/10.1016/j.chroma.2005.01.003
. [all data]
David, Scanlan, et al., 2000
David, F.; Scanlan, F.; Sandra, P.,
Retention time locking in flavor analysis, Proceedings 23rd ISCC; CD-ROM, 2000, retrieved from http://www.richrom.com/assets/CD23PDF. [all data]
Mierendorff, Stahl-Biskup, et al., 2008
Mierendorff, H.-G.; Stahl-Biskup, E.; Posthumus, M.A.; van Beek, T.A.,
Composition of commercial Cape chamomile oil (Eriocephalus punctuatus / Eriocephalus tenuifolius), 2008, retrieved from http://www.chemische-analysen-hamburg.de/Publikationen?CapeChamomileOil/. [all data]
Masotti, Juteau, et al., 2003
Masotti, V.; Juteau, F.; Bessière, J.M.; Viano, J.,
Seasonal and phenological variations of the essential oil from the narrow endemic species Artemisia molinieri and its biological activities,
J. Agric. Food Chem., 2003, 51, 24, 7115-7121, https://doi.org/10.1021/jf034621y
. [all data]
Robinson, Adams, et al., 2012
Robinson, A.L.; Adams, D.O.; Boss, P.K.; Heymann, H.; Solomon, P.S.; Trengove, R.D.,
Influence of geographic origine on the sensory characteristics and wine composition of Vitus viniferas cv. Cabernet Sauvignon wines from Australia (Supplemental data),
Am. J. Enol. Vitic., 2012, 64, 4, 467-476, https://doi.org/10.5344/ajev.2012.12023
. [all data]
Vinogradov, 2004
Vinogradov, B.A.,
Production, composition, properties and application of essential oils, 2004, retrieved from http://viness.narod.ru. [all data]
David, Scanlan, et al., 2002
David, F.; Scanlan, F.; Sandra, P.; Szelewski, M.,
Analysis of essential oil compounds using retention time locked methods and retention time databases, 2002, retrieved from http://www.chem.agilent.com. [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]
Polatoglu, Demirci, et al., 2010
Polatoglu, K.; Demirci, F.; Demirci, B.; Goren, N.; Baser, K.H.C.,
Antimicrobial activity and essential oil composition of a new T. argyrophyllum (C. Koch) Tvzel var. argyrophyllium chemotype,
J. Oleo Sci., 2010, 59, 6, 307-313, https://doi.org/10.5650/jos.59.307
. [all data]
Notes
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- Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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