1-Butanol, 3-methyl-, benzoate
- Formula: C12H16O2
- Molecular weight: 192.2542
- IUPAC Standard InChI: InChI=1S/C12H16O2/c1-10(2)8-9-14-12(13)11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3
- IUPAC Standard InChIKey: MLLAPOCBLWUFAP-UHFFFAOYSA-N
- CAS Registry Number: 94-46-2
- 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: Isopentyl alcohol, benzoate; Isoamyl benzoate; Isopentyl benzoate; Benzoic acid isoamyl ester; Benzoic acid, isopentyl ester; Benzoic acid, 1-(3-methyl)butyl ester; 1-(3-Methyl)butyl benzoate; Benzoic acid, 3-methylbutyl ester; 3-Methyl-1-butyl benzoate; 3-Methylbutyl benzoate; 1-Butanol, 3-methyl-, 1-benzoate; NSC 9284
- Permanent link for this species. Use this link for bookmarking this species for future reference.
- Information on this page:
- Other data available:
- Options:
Data at NIST subscription sites:
NIST subscription sites provide data under the NIST Standard Reference Data Program, but require an annual fee to access. The purpose of the fee is to recover costs associated with the development of data collections included in such sites. Your institution may already be a subscriber. Follow the links above to find out more about the data in these sites and their terms of usage.
Normal alkane RI, polar column, custom temperature program
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 | Innowax FSC | HP-Innowax FSC | Carbowax 20M | HP-Innowax FSC | Innowax FSC |
| Column length (m) | 60. | 60. | 60. | 60. | |
| Carrier gas | N2 | He | Helium | ||
| Substrate | |||||
| Column diameter (mm) | 0.25 | 0.25 | 0.25 | 0.25 | |
| Phase thickness (μm) | 0.25 | 0.25 | 0.25 | 0.25 | |
| Program | 60C(10min) => 4C/min => 220C(10min) => 1C/min => 240C | 60C(10min) => 4C/min => 220C(10min) => 1C/min => 240C | not specified | 60C(10min) => 4C/min => 220C(10min) => 1C/min => 240C | 60 0C (10 min) 4 0C/min -> 220 0C (10 min) 1 0C/min -> 240 0C |
| I | 1930. | 1932. | 1894. | 1937. | 1937. |
| Reference | Iscan, Kirimer, et al., 2006 | Kivcak, Akay, et al., 2004 | Vinogradov, 2004 | Tabanca, Kirimer, et al., 2001 | Kirimer, Tabanca, et al., 1999 |
| Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
| Column type | Capillary |
|---|---|
| Active phase | Carbowax 400, Carbowax 20M, Carbowax 1540, Carbowax 4000, Superox 06, PEG 20M, etc. |
| Column length (m) | 50. |
| Carrier gas | Hydrogen |
| Substrate | |
| Column diameter (mm) | 0.32 |
| Phase thickness (μm) | |
| Program | not specified |
| I | 1921. |
| Reference | Waggott and Davies, 1984 |
| Comment | MSDC-RI |
References
Go To: Top, Normal alkane RI, polar column, custom temperature program, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Iscan, Kirimer, et al., 2006
Iscan, G.; Kirimer, N.; Kurkcuoglu, M.; Arabaci, T.; Kupeli, E.; Baser, K.H.C.,
Biological Activity and Composition of the Essential Oils of Achillea schischkinii Sosn. and Achillea aleppica DC. subsp. aleppica,
J. Agric. Food Chem., 2006, 54, 1, 170-173, https://doi.org/10.1021/jf051644z
. [all data]
Kivcak, Akay, et al., 2004
Kivcak, B.; Akay, S.; Demirci, B.; Baser, K.H.C.,
Chemical composition of essential oils from leaves and twigs of Pistacia lentiscus, Pistacia lentiscus var. chia, and Pistacia terebinthus from Turkey,
Pharm. Biol, 2004, 42, 4-5, 360-366, https://doi.org/10.1080/13880200490519677
. [all data]
Vinogradov, 2004
Vinogradov, B.A.,
Production, composition, properties and application of essential oils, 2004, retrieved from http://viness.narod.ru. [all data]
Tabanca, Kirimer, et al., 2001
Tabanca, N.; Kirimer, N.; Can Baser, K.H.,
The composition of essential oils from two varieties of Sideritis erythrantha var. erythrantha and var. cedretorum,
Turk. J. Chem., 2001, 25, 201-208. [all data]
Kirimer, Tabanca, et al., 1999
Kirimer, N.; Tabanca, N.; Ozek, T.; Basher, K.H.C.; Tumen, G.,
Composition of essential oils from two endemic Sideritis species of Turkey,
Chem. Natural Comp., 1999, 35, 1, 61-64, https://doi.org/10.1007/BF02238211
. [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]
Notes
Go To: Top, Normal alkane RI, polar column, custom temperature program, References
- 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.
- Customer support for NIST Standard Reference Data products.