3-Hexen-1-ol, benzoate, (Z)-
- Formula: C13H16O2
- Molecular weight: 204.2649
- IUPAC Standard InChI: InChI=1S/C13H16O2/c1-2-3-4-8-11-15-13(14)12-9-6-5-7-10-12/h3-7,9-10H,2,8,11H2,1H3/b4-3-
- IUPAC Standard InChIKey: BCOXBEHFBZOJJZ-ARJAWSKDSA-N
- CAS Registry Number: 25152-85-6
- 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. - Species with the same structure:
- Stereoisomers:
- Other names: cis-3-Hexenyl benzoate; Benzoic acid cis-3-hexenyl ester; Benzoic acid, 3-hexenyl ester, (Z)-; (3Z)-3-Hexenyl benzoate; cis-Hexenyl-3-benzoate; Hex-3(Z)-enyl benzoate; (Z)-3-Hexen-1-ol benzoate; (Z)-3-Hexen-1-yl-benzoate; Z-Hex-3-en-1-yl benzoate; 3-Hexenyl benzoate, cis-; (Z)-3-Hexenyl benzoate; 3-(Z)-Hexenyl benzoate; (Z)-hex-3-enyl benzoate
- Information on this page:
- Other data available:
- Options:
Normal alkane RI, non-polar column, temperature ramp
Go To: Top, 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
| Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
|---|---|---|---|---|---|
| Active phase | HP-5 MS | HP-5 MS | HP-1 | SLB-5 MS | HP-5 MS |
| Column length (m) | 30. | 30. | 50. | 30. | 30. |
| Carrier gas | Helium | Helium | Helium | Helium | |
| Substrate | |||||
| Column diameter (mm) | 0.25 | 0.25 | 0.20 | 0.25 | 0.25 |
| Phase thickness (μm) | 0.25 | 0.33 | 0.25 | 0.25 | |
| Tstart (C) | 60. | 60. | 60. | 50. | 50. |
| Tend (C) | 220. | 280. | 250. | 250. | 240. |
| Heat rate (K/min) | 5. | 3. | 2. | 3. | 3. |
| Initial hold (min) | 10. | 2. | |||
| Final hold (min) | 20. | 10. | |||
| I | 1571. | 1570. | 1539. | 1572. | 1615. |
| Reference | Ogunwande, Flamini, et al., 2010 | Baziou, Couladis, et al., 2008 | Breme, Langle, et al., 2008 | Lo Presti, Sciarrone, et al., 2008 | Sarikurkcu, Tepe, et al., 2008 |
| Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
| Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
|---|---|---|---|---|---|
| Active phase | HP-5 | HP-5MS | RTX-5 MS | HP-5 | HP-1 |
| Column length (m) | 30. | 30. | 30. | 60. | 50. |
| Carrier gas | He | He | He | He | He |
| Substrate | |||||
| Column diameter (mm) | 0.25 | 0.25 | 0.25 | 0.25 | 0.2 |
| Phase thickness (μm) | 0.25 | 0.25 | 0.25 | 0.5 | |
| Tstart (C) | 70. | 60. | 60. | 60. | 60. |
| Tend (C) | 240. | 280. | 200. | 250. | 250. |
| Heat rate (K/min) | 5. | 3. | 2. | 3. | 2. |
| Initial hold (min) | 2. | ||||
| Final hold (min) | 10. | 120. | |||
| I | 1575. | 1551. | 1571. | 1579. | 1540. |
| Reference | Asekun, Olusegun, et al., 2007 | Basta, Pavlovic, et al., 2007 | Edris, Chizzola, et al., 2007 | Bertrand, Comte, et al., 2006 | Castel, Fernandez, et al., 2006 |
| Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
| Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
|---|---|---|---|---|---|
| Active phase | HP-101 | DB-5 | FSOT-RSL-200 | Methyl Silicone | ZB-5 |
| Column length (m) | 25. | 30. | 30. | 60. | 60. |
| Carrier gas | He | He | Hydrogen | He | He |
| Substrate | |||||
| Column diameter (mm) | 0.2 | 0.25 | 0.32 | 0.3 | 0.25 |
| Phase thickness (μm) | 0.2 | 0.25 | 0.25 | 0.25 | |
| Tstart (C) | 70. | 60. | 40. | 50. | 40. |
| Tend (C) | 200. | 220. | 280. | 240. | 260. |
| Heat rate (K/min) | 3. | 4. | 6. | 3. | 6. |
| Initial hold (min) | 2. | 5. | 5. | 4.6 | |
| Final hold (min) | 15. | 5. | 1. | ||
| I | 1547. | 1569. | 1565. | 1571. | 1588. |
| Reference | Mastelic, Jerkovic, et al., 2006 | Morteza-Semnani K., Saeedi M., et al., 2006 | Schmidt, Jirovetz, et al., 2006 | Chalchat and Özcan, 2005 | Jürgens and Dötterl, 2004 |
| Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
| Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
|---|---|---|---|---|---|
| Active phase | DB-5 | HP-5 | HP-5 | HP-1 | DB-5MS |
| Column length (m) | 30. | 30. | 30. | 50. | 30. |
| Carrier gas | He | He | He | He | He |
| Substrate | |||||
| Column diameter (mm) | 0.25 | 0.25 | 0.25 | 0.2 | 0.25 |
| Phase thickness (μm) | 0.25 | 0.25 | 0.25 | 0.5 | 0.25 |
| Tstart (C) | 40. | 60. | 60. | 60. | 60. |
| Tend (C) | 250. | 280. | 280. | 220. | 280. |
| Heat rate (K/min) | 2. | 3. | 4. | 2. | 3. |
| Initial hold (min) | 5. | ||||
| Final hold (min) | 20. | 40. | |||
| I | 1565. | 1552. | 1567. | 1542. | 1567. |
| Reference | Senatore, Rigano, et al., 2004 | Pitarokili, Tzakou, et al., 2003 | Sajjadi and Mehregan, 2003 | Valette, Fernandez, et al., 2003 | Congiu, Falconieri, et al., 2002 |
| Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
| Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
|---|---|---|---|---|---|
| Active phase | DB-5 | DB-5MS | HP-5 | HP-5 | DB-1 |
| Column length (m) | 30. | 30. | 30. | 30. | 60. |
| Carrier gas | He | He | N2 | N2 | He |
| Substrate | |||||
| Column diameter (mm) | 0.25 | 0.25 | 0.25 | 0.25 | 0.25 |
| Phase thickness (μm) | 0.25 | 0.25 | 0.25 | 0.25 | 0.25 |
| Tstart (C) | 35. | 60. | 60. | 60. | 50. |
| Tend (C) | 280. | 270. | 220. | 220. | 250. |
| Heat rate (K/min) | 3. | 3. | 5. | 5. | 3.5 |
| Initial hold (min) | 2. | 10. | 10. | 5. | |
| Final hold (min) | 15. | ||||
| I | 1581. | 1573. | 1571. | 1571. | 1545. |
| Reference | Krauze-Baranowska, Mardarowicz, et al., 2002 | Zoghbi, Andrade, et al., 2002 | Campeol, Flamini, et al., 2001 | Flamini, Cioni, et al., 2001 | Stashenko, Torres, et al., 1995 |
| Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
| Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
|---|---|---|---|---|---|
| Active phase | DB-1 | DB-1 | OV-101 | SE-30 | DB-1 |
| Column length (m) | 60. | 60. | 45. | 25. | 60. |
| Carrier gas | He | N2 | |||
| Substrate | |||||
| Column diameter (mm) | 0.32 | 0.32 | 0.25 | 0.22 | 0.32 |
| Phase thickness (μm) | |||||
| Tstart (C) | 50. | 50. | 100. | 100. | 50. |
| Tend (C) | 230. | 250. | 180. | 250. | |
| Heat rate (K/min) | 4. | 4. | 3. | 6. | 4. |
| Initial hold (min) | 0.1 | 0.1 | |||
| Final hold (min) | 10. | 5. | 5. | ||
| I | 1542. | 1542. | 1564. | 1552. | 1540. |
| Reference | Binder, Benson, et al., 1990 | Binder and Flath, 1989 | Wu, Zhao, et al., 1987 | Korhonen, 1986 | Flath, Mon, et al., 1983 |
| Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
References
Go To: Top, Normal alkane RI, non-polar column, temperature ramp, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Ogunwande, Flamini, et al., 2010
Ogunwande, I.A.; Flamini, G.; Cioni, P.L.; Omikorede, O.; Azeez, R.A.; Ayodele, A.A.; Kamil, Y.O.,
Aromatic plants growing in Nigeria: essential oil constituents of Cassia alata (Linn.) Roxb. and Helianthus annuus L.,
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Baziou, Couladis, et al., 2008
Baziou, P.; Couladis, M.; Petrakis, P.V.; Verykokidou, E.; Harvala, C.,
Composition and antioxidant activity of the essential oil of Hypericum perfoliatum from Greece, 2008, retrieved from http://www.amapseec.org/cmapseec.1/Papers/papp065.htm. [all data]
Breme, Langle, et al., 2008
Breme, K.; Langle, S.; Fernandez, X.; Meierhenrich, U.J.; Brevard, H.; Joulain, D.,
Character impact odorants from Brassicaceae by aroma extracts dilution analysis (AEDA): Brassica cretica and Brassica insularis,
Flavour Fragr. J., 2008, 24, 2, 88-93, https://doi.org/10.1002/ffj.1912
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Lo Presti, Sciarrone, et al., 2008
Lo Presti, M.; Sciarrone, D.; Crupi, M.C.; Costa, R.; Ragusa, S.; Dugo, G.; Mondello, L.,
Evaliation of the volatile and chiral composition in Pistacia lentiscus L. essential oil,
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Sarikurkcu, Tepe, et al., 2008
Sarikurkcu, C.; Tepe, B.; Daferera, D.; Polissiou, M.; Harmandar, M.,
Studies on the anioxidant activity of the essential oil and methanol extract of Marrubium globosum subsp. globosum (lamiaceae) by three different chemical assays,
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Asekun, Olusegun, et al., 2007
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The volatile constituents of the leaves and flowers of Kigelia africana Benth.,
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Basta, Pavlovic, et al., 2007
Basta, A.; Pavlovic, M.; Couladis, M.; Tzakou, O.,
Essential oil composition of the flowerheads of Chrysanthemum coronarium L. from Greece,
Flavour Fragr. J., 2007, 22, 3, 197-200, https://doi.org/10.1002/ffj.1781
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Edris, Chizzola, et al., 2007
Edris, A.E.; Chizzola, R.; Franz, C.,
Isolation and characterization of the volatile aroma compounds from the concrete headspace and the absolute of Jasminum sambac (L.) Ait. (Oleaceae) flowers grown in Egypt,
Eur. Food Res. Technol., 2007, https://doi.org/10.1007/s00217-007-0623-y
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Bertrand, Comte, et al., 2006
Bertrand, C.; Comte, G.; Piola, F.,
Solid-phase microextraction of volatile compounds from flowers of two Brunfelsia species,
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Castel, Fernandez, et al., 2006
Castel, C.; Fernandez, X.; Lizzani-Cuvelier, L.; Perichet, C.; Lavoine, S.,
Characterization of the Chemical Composition of a Byproduct from Siam Benzoin Gum,
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Mastelic, Jerkovic, et al., 2006
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Volatile constituents from flowers, leaves, bark and wood of Prunus mahaleb L.,
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Morteza-Semnani K., Saeedi M., et al., 2006
Morteza-Semnani K.; Saeedi M.; Changizi S.,
The essential oil composition of Hypericum scabrum L. from Iran,
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Schmidt, Jirovetz, et al., 2006
Schmidt, E.; Jirovetz, L.; Buchbauer, G.; Eller, G.A.; Stoilova, I.; Krastanov, A.; Stoyanova, A.; Geisseler, M.,
Composition and antioxidant activities of the essential oil of cinnamon (Cinnamomum zeylanicum Blume) leaves from Sri Lanka,
Jeobp, 2006, 9, 2, 170-182. [all data]
Chalchat and Özcan, 2005
Chalchat, J.-C.; Özcan, M.,
Constituents of the essential oil of Sideritis erythantha Boiss. Heldr. Var. erythrantha,
Gen. Appl. Plant Physiology, 2005, 31, 1-2, 65-70. [all data]
Jürgens and Dötterl, 2004
Jürgens, A.; Dötterl, S.,
Chemical composition of anther volatiles in Ranunculaceae: genera-specific profiles in Aemone, Aquilegia, Caltha, Pulsatilla, Ranunculus, and Trollius species,
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Senatore, Rigano, et al., 2004
Senatore, F.; Rigano, D.; de Fusco, R.; Bruno, M.,
Composition of the essential oil from flowerheads of Chrysanthemum coronarium L. (Asteraceae) growing wild in Southern Italy,
Flavour Fragr. J., 2004, 19, 2, 149-152, https://doi.org/10.1002/ffj.1285
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Pitarokili, Tzakou, et al., 2003
Pitarokili, D.; Tzakou, O.; Loukis, A.; Harvala, C.,
Volatile metabolites from Salvia fruticosa as antifungal agents in soilborne pathogens,
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Sajjadi and Mehregan, 2003
Sajjadi, S.E.; Mehregan, I.,
Composition of the essential oil of Stachys Iaxa Boiss. Buhse,
Iran. J. Pharm. Res., 2003, 57-58. [all data]
Valette, Fernandez, et al., 2003
Valette, L.; Fernandez, X.; Poulain, S.; Loiseau, A.-M.; Lizzani-Cuvelier, L.; Levieil, R.; Restier, L.,
Volatile constituents from Romanesco cauliflower,
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Congiu, Falconieri, et al., 2002
Congiu, R.; Falconieri, D.; Marongiu, B.; Piras, A.; Porcedda, S.,
Extraction and isolation of Pistacia lentiscus L. essential oil by supercritical CO2,
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Krauze-Baranowska, Mardarowicz, et al., 2002
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Zoghbi, Andrade, et al., 2002
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Volatile constituents from Adenocalymma alliaceum Miers and Petiveria alliacea L., two medicinal herbs of the Amazon,
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Campeol, Flamini, et al., 2001
Campeol, E.; Flamini, G.; Chericoni, S.; Catalano, S.; Cremonini, R.,
Volatile compounds from three cultivars of Olea europaea from Italy,
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Flamini, Cioni, et al., 2001
Flamini, G.; Cioni, P.L.; Morelli, I.; Maccioni, S.; Monti, G.,
Composition of the essential oil of Teucrium fruticans L. from the Maremma Regional Park (Tuscany, Italy),
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Stashenko, Torres, et al., 1995
Stashenko, E.E.; Torres, W.; Morales, J.R.M.,
A study of the compositional variation of the essential oil of ylang-ylang (Cananga odorata Hook Fil. et Thomson, forma genuina) during flower development,
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Binder, R.G.; Benson, M.E.; Flath, R.A.,
Volatile Components of Safflower,
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Binder and Flath, 1989
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Volatile components of pineapple guava,
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Wu, Zhao, et al., 1987
Wu, C.; Zhao, D.; Sun, S.; Ma, Y.; Wang, Q.; Lu, S.,
The minor chemical components of the absolute oil from the flower,
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Korhonen, 1986
Korhonen, I.O.O.,
Gas-Liquid Chromatographic Analyses. XLVII. Retention Increments of Some Lower Saturated Branched-Chain, Unsaturated and Chlorinated Esters of Benzoic, 4-Nitrobenzoic and 3,5-Dinitrobenzoic Acids on SE-30 and OV-351 Capillary Columns,
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Flath, Mon, et al., 1983
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Volatile components of Acacia sp. blossoms,
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. [all data]
Notes
Go To: Top, Normal alkane RI, non-polar column, temperature ramp, References
- Symbols used in this document:
Tend Final temperature Tstart Initial temperature - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
- The National Institute of Standards and Technology (NIST) uses its best efforts to deliver a high quality copy of the Database and to verify that the data contained therein have been selected on the basis of sound scientific judgment. However, NIST makes no warranties to that effect, and NIST shall not be liable for any damage that may result from errors or omissions in the Database.
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