Butanoic acid, 3,7-dimethyl-2,6-octadienyl ester, (E)-
- Formula: C14H24O
- Molecular weight: 208.3398
- IUPAC Standard InChI: InChI=1S/C14H24O2/c1-5-7-14(15)16-11-10-13(4)9-6-8-12(2)3/h8,10H,5-7,9,11H2,1-4H3/b13-10+
- IUPAC Standard InChIKey: ZSBOMYJPSRFZAL-JLHYYAGUSA-N
- CAS Registry Number: 106-29-6
- 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. - Stereoisomers:
- Other names: Butyric acid, 3,7-dimethyl-2,6-octadienyl ester, (E)-; Geraniol butyrate; Geranyl butyrate; Geranyl butanoate; Geranyl n-butyrate; n-Butyric acid, geranyl ester; (E)-3,7-dimethylocta-2,6-dien-1-yl butyrate; (2E)-3,7-Dimethyl-2,6-octadienyl butyrate
- Permanent link for this species. Use this link for bookmarking this species for future reference.
- Information on this page:
- Other data available:
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Phase change data
Go To: Top, Gas Chromatography, References, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Data compiled as indicated in comments:
AC - William E. Acree, Jr., James S. Chickos
Enthalpy of vaporization
| ΔvapH (kcal/mol) | Temperature (K) | Method | Reference | Comment |
|---|---|---|---|---|
| 16.4 | 384. | A | Stephenson and Malanowski, 1987 | Based on data from 369. to 531. K. See also Stull, 1947.; AC |
Antoine Equation Parameters
log10(P) = A − (B / (T + C))
P = vapor pressure (atm)
T = temperature (K)
View plot Requires a JavaScript / HTML 5 canvas capable browser.
| Temperature (K) | A | B | C | Reference | Comment |
|---|---|---|---|---|---|
| 370.0 to 530.6 | 5.87015 | 2864.561 | -42.58 | Stull, 1947 | Coefficents calculated by NIST from author's data. |
Gas Chromatography
Go To: Top, Phase change data, References, Notes
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, temperature ramp
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | HP-5MS | 1565. | Jalali-Heravi, Zekavat, et al., 2006 | 60. m/0.25 mm/0.25 μm, He, 40. C @ 1. min, 3. K/min, 250. C @ 20. min |
| Capillary | BP-1 | 1531. | Rajeswara Rao, Kaul, et al., 2005 | 30. m/0.32 mm/0.25 μm, 5. K/min, 245. C @ 10. min; Tstart: 60. C |
| Capillary | BP-1 | 1531. | Rao, Kaul, et al., 2005 | 30. m/0.32 mm/0.25 μm, 5. K/min, 245. C @ 10. min; Tstart: 60. C |
| Capillary | BP-1 | 1531. | Raina, Srivastava, et al., 2002 | 25. m/0.55 mm/0.25 μm, N2, 5. K/min, 220. C @ 15. min; Tstart: 60. C |
| Capillary | Cross-Linked Methylsilicone | 1534. | Rajeswara Rao, Kaul, et al., 2002 | 50. m/0.2 mm/0.25 μm, He, 4. K/min; Tstart: 100. C; Tend: 280. C |
| Capillary | BP-1 | 1534. | Rajeswara Rao, 2002 | 25. m/0.5 mm/0.25 μm, N2, 5. K/min, 220. C @ 10. min; Tstart: 60. C |
| Capillary | BP-1 | 1534. | Rao B.R.R., 2002 | 25. m/0.5 mm/0.25 μm, 5. K/min, 220. C @ 10. min; Tstart: 60. C |
| Capillary | BP-1 | 1532. | Jain, Aggarwal, et al., 2001 | 25. m/0.55 mm/0.25 μm, N2, 5. K/min, 220. C @ 15. min; Tstart: 60. C |
| Capillary | HP-1 | 1529. | Rajeswara Rao, 2001 | 25. m/0.2 mm/0.25 μm, He, 4. K/min; Tstart: 100. C; Tend: 220. C |
| Capillary | DB-5 | 1562. | Adams, 2000 | 30. m/0.26 mm/0.25 μm, He, 3. K/min; Tstart: 60. C; Tend: 240. C |
| Capillary | BP-1 | 1534. | Rao, Kaul, et al., 2000 | N2, 5. K/min, 220. C @ 10. min; Column length: 25. m; Column diameter: 0.5 mm; Tstart: 60. C |
| Capillary | BP-1 | 1534. | Rao, Sastry, et al., 2000 | 25. m/0.50 mm/0.25 μm, N2, 5. K/min, 220. C @ 10. min; Tstart: 60. C |
| Capillary | BP-1 | 1534. | Kulkarni, Mallavarapu, et al., 1998 | N2, 5. K/min; Column length: 25. m; Column diameter: 0.25 mm; Tstart: 60. C; Tend: 220. C |
| Capillary | Methyl Silicone | 1532. | Mallavarapu, Rao, et al., 1998 | N2, 5. K/min; Column length: 25. m; Column diameter: 0.5 mm; Tstart: 60. C; Tend: 220. C |
Kovats' RI, non-polar column, custom temperature program
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | SPB-1 | 1535. | Riu-Aumatell, Castellari, et al., 2004 | 30. m/0.25 mm/0.25 μm; Program: not specified |
| Capillary | HP-5 | 1564. | Sibanda, Chigwada, et al., 2004 | 30. m/0.25 mm/0.25 μm, He; Program: 40C(10min) => 3C/min => 200C => 2C/min => 220C |
| Capillary | BP-1 | 1543. | Raina, Srivastava, et al., 2003 | 25. m/0.32 mm/0.25 μm, N2; Program: 60C => 5C/min => 220C(5min) => 3C/min => 245C(5min) |
| Capillary | HP-5 | 1562. | Shellie and Marriott, 2003 | 30. m/0.25 mm/0.25 μm, He; Program: not specified |
| Capillary | DB-5 | 1562. | Adams, 1998 | 30. m/0.26 mm/0.25 μm; Program: not specified |
Kovats' RI, polar column, isothermal
| Column type | Active phase | Temperature (C) | I | Reference | Comment |
|---|---|---|---|---|---|
| Packed | Carbowax 20M | 150. | 1904. | ter Heide, 1968 | N2, Embacel; Column length: 2.5 m |
Kovats' RI, polar column, temperature ramp
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | HP-Wax | 1906. | Gauvin, Lecomte, et al., 2004 | 50. m/0.2 mm/0.4 μm, He, 4. K/min, 230. C @ 30. min; Tstart: 60. C |
| Capillary | Carbowax 20M | 1907. | Kulkarni, Mallavarapu, et al., 1998 | N2, 5. K/min; Column length: 25. m; Column diameter: 0.25 mm; Tstart: 60. C; Tend: 200. C |
| Capillary | Carbowax 20M | 1889. | Randriamiharisoa and Gaydou, 1987 | He, 2. K/min; Column length: 50. m; Column diameter: 0.3 mm; Tstart: 70. C; Tend: 210. C |
| Capillary | Carbowax 20M | 1833. | Bernhard, Shibamoto, et al., 1983 | 3. K/min; Column length: 100. m; Column diameter: 0.28 mm; Tstart: 80. C; Tend: 200. C |
| Capillary | Carbowax 20M | 1836. | Bernhard, Shibamoto, et al., 1983 | 3. K/min; Column length: 100. m; Column diameter: 0.28 mm; Tstart: 80. C; Tend: 200. C |
Van Den Dool and Kratz RI, non-polar column, temperature ramp
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | DB-1 | 1559. | Sonboli, Azizian, et al., 2007 | 60. m/0.25 mm/0.25 μm, N2, 5. K/min, 250. C @ 10. min; Tstart: 60. C |
| Capillary | DB-1 | 1534. | Ramezani, Behravan, et al., 2006 | 30. m/0.25 mm/0.25 μm, He, 2.5 K/min; Tstart: 50. C; Tend: 265. C |
| Capillary | HP-5MS | 1555. | Saroglou, Dorizas, et al., 2006 | 30. m/0.25 mm/0.25 μm, He, 60. C @ 5. min, 4. K/min; Tend: 280. C |
| Capillary | HP-5MS | 1570. | Saroglou, Dorizas, et al., 2006 | 30. m/0.25 mm/0.25 μm, He, 60. C @ 5. min, 4. K/min; Tend: 280. C |
| Capillary | BP-1 | 1537. | Raina, Kumar, et al., 2004 | 30. m/0.32 mm/0.25 μm, N2, 5. K/min, 220. C @ 13. min; Tstart: 60. C |
| Capillary | HP-5 | 1565. | Shellie and Marriott, 2003 | 30. m/0.25 mm/0.25 μm, He, 3. K/min; Tstart: 40. C; Tend: 240. C |
| Capillary | DB-1 | 1536.9 | Sun and Stremple, 2003 | 30. m/0.25 mm/0.25 μm, He, 3. K/min; Tstart: 40. C; Tend: 325. C |
| Capillary | HP-1 | 1540. | Nath, Sarma, et al., 2002 | 24. m/0.32 mm/0.17 μm, He, 60. C @ 2. min, 4. K/min, 250. C @ 20. min |
| Capillary | HP-5 | 1554. | Couladis, Tsortanidou, et al., 2001 | 30. m/0.25 mm/0.25 μm, He, 3. K/min; Tstart: 60. C; Tend: 380. C |
| Capillary | HP-5 | 1562. | Song, Sawamura, et al., 2000 | 30. m/0.25 mm/0.25 μm, He, 2. K/min; Tstart: 70. C; Tend: 230. C |
| Capillary | DB-1 | 1539.4 | Chang, Sheng, et al., 1989 | 2. K/min; Column length: 30. m; Column diameter: 0.25 mm; Tstart: 50. C; Tend: 300. C |
| Capillary | DB-1 | 1542.6 | Chang, Sheng, et al., 1989 | 2. K/min; Column length: 30. m; Column diameter: 0.25 mm; Tstart: 50. C; Tend: 300. C |
Van Den Dool and Kratz RI, non-polar column, custom temperature program
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | HP-5MS | 1563.6 | Andriamaharavo, 2014 | 30. m/0.25 mm/0.25 μm, He; Program: 60C (1 min) => 5 C/min => 210C => 10 C/min => 280C (15 min) |
| Capillary | 5 % Phenyl methyl siloxane | 1564. | Sacchetti, Maietti, et al., 2005 | 30. m/0.32 mm/0.15 μm, He; Program: 45C => 1C/min => 100C => 5C/min => 250C (10min) |
| Capillary | HP-5 | 1564. | Isidorov, Krajewska, et al., 2001 | 30. m/0.25 mm/0.25 μm, He; Program: 50C => 6C/min => 100C => 4C/min => 280C |
Normal alkane RI, non-polar column, temperature ramp
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | RTX-1 | 1534. | Dib, Djabou, et al., 2010 | 60. m/0.22 mm/0.25 μm, Helium, 2. K/min, 230. C @ 30. min; Tstart: 60. C |
| Capillary | DB-5 | 1549. | El-Massry, El-Ghorab, et al., 2009 | 30. m/0.25 mm/0.25 μm, Helium, 3. K/min, 220. C @ 40. min; Tstart: 35. C |
| Capillary | DB-1 | 1565. | Pala-Paul, Brophy, et al., 2007 | 50. m/0.25 mm/0.25 μm, He, 4. K/min; Tstart: 95. C; Tend: 240. C |
| Capillary | DB-1 | 1556. | Sonboli, Kanani, et al., 2007 | 60. m/0.25 mm/0.25 μm, Nitrogen, 5. K/min, 250. C @ 10. min; Tstart: 60. C |
| Capillary | HP-5MS | 1562. | Farah, Afifi, et al., 2006 | 30. m/0.25 mm/0.25 μm, He, 2. K/min; Tstart: 50. C; Tend: 250. C |
| Capillary | FSOT-RSL-200 | 1564. | Jirovetz, Eller, et al., 2006 | 30. m/0.32 mm/0.25 μm, Hydrogen, 40. C @ 5. min, 6. K/min, 280. C @ 5. min |
| Capillary | NB-30 | 1523. | Orav, Raal, et al., 2006 | 30. m/0.2 mm/0.25 μm, He, 2. K/min; Tstart: 50. C; Tend: 250. C |
| Capillary | HP-5 | 1566. | Pintore G., Chessa M., et al., 2006 | 30. m/0.25 mm/0.25 μm, He, 60. C @ 10. min, 5. K/min; Tend: 220. C |
| Capillary | DB-5 MS | 1544. | Schirack, Drake, et al., 2006 | 30. m/0.25 mm/0.25 μm, 40. C @ 3. min, 8. K/min, 200. C @ 20. min |
| Capillary | DB-5 | 1563. | Kalvandi, Sefidkon, et al., 2004 | 60. m/0.25 mm/0.25 μm, He, 40. C @ 4. min, 4. K/min; Tend: 280. C |
| Capillary | DB-5 | 1558. | Miyazawa, Fuhita, et al., 2004 | Helium, 2. K/min, 240. C @ 999. min; Column length: 30. m; Column diameter: 0.25 mm; Tstart: 60. C |
| Capillary | DB-5 | 1558. | Miyazawa, Fujita, et al., 2004 | Helium, 2. K/min, 240. C @ 999. min; Column length: 50. m; Column diameter: 0.25 mm; Tstart: 60. C |
| Capillary | DB-1 | 1549. | Palá-Paúl, Pérez-Alonso, et al., 2002 | 50. m/0.25 mm/0.25 μm, N2, 4. K/min; Tstart: 80. C; Tend: 225. C |
| Capillary | BP-1 | 1534. | Gupta, Mallavarapu, et al., 2001 | 30. m/0.25 mm/0.25 μm, N2, 5. K/min; Tstart: 60. C; Tend: 220. C |
| Capillary | SPB-1 | 1540. | Vijayanand, Rao, et al., 2001 | 30. m/0.32 mm/0.25 μm, He, 2. K/min; Tstart: 50. C; Tend: 250. C |
| Capillary | BP-1 | 1529. | Rajeswara, Kaul, et al., 1996 | N2, 5. K/min; Column length: 25. m; Column diameter: 0.50 mm; Tstart: 60. C; Tend: 220. C |
| Capillary | DB-1 | 1531. | Stashenko, Puertas, et al., 1996 | 60. m/0.25 mm/0.25 μm, He, 50. C @ 5. min, 2.5 K/min; Tend: 250. C |
Normal alkane RI, non-polar column, custom temperature program
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | DB-1 | 1544. | Albano, Lima, et al., 2012 | 30. m/0.25 mm/0.25 μm, Hydrogen; Program: 45 0C 3 0C/min -> 175 0C 15 0C/min -> 300 0C (10 min) |
| Capillary | RTX-1 | 1530. | Dib, Djabou, et al., 2010 | 60. m/0.22 mm/0.25 μm, Helium; Program: not specified |
| Capillary | HP-5 MS | 1562. | Sharififar, Mozaffarian, et al., 2007 | 30. m/0.25 mm/0.25 μm, Helium; Program: not specified |
| Capillary | CP Sil 8 CB | 1562. | Judpentienë and Mockutë, 2004 | 50. m/0.32 mm/0.25 μm, He; Program: 60C(2min) => 5C/min => 160C(1min) => 10C/min => 250C (5min) |
| Capillary | SE-30 | 1532. | Vinogradov, 2004 | Program: not specified |
| Capillary | DB-1 | 1544. | Baratta, Dorman, et al., 1998 | 30. m/0.25 mm/0.25 μm, He; Program: 45C => 3C/min => 175C => 15C/min => 240C (10min) |
Normal alkane RI, polar column, temperature ramp
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | RTX-Wax | 1877. | Dib, Djabou, et al., 2010 | 60. m/0.22 mm/0.25 μm, Helium, 2. K/min, 230. C @ 30. min; Tstart: 60. C |
| Capillary | NB-20M | 1877. | Orav, Raal, et al., 2006 | 30. m/0.2 mm/0.25 μm, He, 2. K/min; Tstart: 50. C; Tend: 250. C |
| Capillary | DB-Wax | 1888. | Schirack, Drake, et al., 2006 | 30. m/0.25 mm/0.25 μm, 40. C @ 3. min, 8. K/min, 200. C @ 20. min |
| Capillary | Carbowax 20M | 1872. | Babu and Kaul, 2005 | 60. m/0.25 mm/0.25 μm, N2, 40. C @ 2. min, 10. K/min, 190. C @ 15. min |
| Capillary | CP-Wax 52CB | 1872. | Chagonda, Makanda, et al., 2000 | 50. m/0.30 mm/0.25 μm, He, 40. C @ 5. min, 3. K/min; Tend: 220. C |
| Capillary | DB-Wax | 1900. | Tamura, Boonbumrung, et al., 2000 | Nitrogen, 40. C @ 10. min, 2. K/min; Column length: 60. m; Column diameter: 0.25 mm; Tend: 200. C |
| Capillary | DB-Wax | 1890. | Werkhoff, Güntert, et al., 1998 | 60. m/0.32 mm/0.25 μm, H2, 3. K/min; Tstart: 60. C; Tend: 220. C |
| Capillary | DB-Wax | 1871. | Stashenko, Puertas, et al., 1996 | 60. m/0.25 mm/0.25 μm, He, 50. C @ 5. min, 2.5 K/min; Tend: 180. C |
Normal alkane RI, polar column, custom temperature program
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | Carbowax 20M | 1872. | Vinogradov, 2004 | Program: not specified |
| Capillary | HP-Innowax | 1901. | Baser, Demirci, et al., 2002 | 60. m/0.25 mm/0.25 μm, He; Program: 60 0C (10 min) 4 K/min -> 220 0C (10 min) 1 K/min -> 240 0C |
| Capillary | Innowax | 1901. | Baser, Nuriddinov, et al., 2002 | 60. m/0.25 mm/0.25 μm, He; Program: 60C(10min) => 4C/min => 220C(10min) => 1C/min => 240C |
References
Go To: Top, Phase change data, Gas Chromatography, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Stephenson and Malanowski, 1987
Stephenson, Richard M.; Malanowski, Stanislaw,
Handbook of the Thermodynamics of Organic Compounds, 1987, https://doi.org/10.1007/978-94-009-3173-2
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Vapor Pressure of Pure Substances. Organic and Inorganic Compounds,
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Jalali-Heravi, Zekavat, et al., 2006
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Characterization of essential oil components of Iranian geranium oil using gas chromatography-mass spectrometry combined with chemometric resolution techniques,
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Rajeswara Rao, Kaul, et al., 2005
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Chemical profiles of primary and secondary essential oils of palmarosa (Cymbopogon martinii (Roxb.) Wats var. motia Burk.),
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Notes
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