Pentane, 3-methyl-
- Formula: C6H14
- Molecular weight: 86.1754
- IUPAC Standard InChI: InChI=1S/C6H14/c1-4-6(3)5-2/h6H,4-5H2,1-3H3
- IUPAC Standard InChIKey: PFEOZHBOMNWTJB-UHFFFAOYSA-N
- CAS Registry Number: 96-14-0
- 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: 3-Methylpentane; (C2H5)2CHCH3; UN 1208; UN 2462
- Permanent link for this species. Use this link for bookmarking this species for future reference.
- Information on this page:
- Other data available:
- Data at other public NIST sites:
- Options:
Data at NIST subscription sites:
- NIST / TRC Web Thermo Tables, "lite" edition (thermophysical and thermochemical data)
- NIST / TRC Web Thermo Tables, professional edition (thermophysical and thermochemical data)
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, 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 | Polydimethyl siloxane: CP-Sil 5 CB | Petrocol DH | PONA | OV-1 | 5 % Phenyl methyl siloxane |
| Column length (m) | 60. | 100. | 50. | 100. | 30. |
| Carrier gas | Helium | Helium | Nitrogen | Helium | He |
| Substrate | |||||
| Column diameter (mm) | 0.25 | 0.25 | 0.20 | 0.32 | 0.25 |
| Phase thickness (μm) | 1.0 | 0.50 | 0.50 | 0.25 | 1. |
| Tstart (C) | 45. | 20. | 35. | 30. | 40. |
| Tend (C) | 210. | 220. | 200. | 310. | 250. |
| Heat rate (K/min) | 3.6 | 15. | 2. | 5. | 7. |
| Initial hold (min) | 1.45 | 15. | 15. | 10. | |
| Final hold (min) | 2.72 | 30. | 10. | 5. | 5. |
| I | 582. | 584. | 578. | 578.0 | 576. |
| Reference | Bramston-Cook, 2013 | Supelco, 2012 | Zhang, Ding, et al., 2009 | Krkosova, Kubinec, et al., 2007 | Ramirez R. and Cava R., 2007 |
| Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
| Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
|---|---|---|---|---|---|
| Active phase | 5 % Phenyl methyl siloxane | HP-5 | 5 % Phenyl methyl siloxane | SE-54 | BP-1 |
| Column length (m) | 30. | 60. | 0. | 25. | 50. |
| Carrier gas | He | He | He | He | He |
| Substrate | |||||
| Column diameter (mm) | 0.25 | 0.32 | 0.25 | 0.20 | 0.22 |
| Phase thickness (μm) | 1. | 0.25 | 1. | 0.50 | 0.75 |
| Tstart (C) | 40. | 30. | 40. | 35. | 50. |
| Tend (C) | 250. | 260. | 250. | 250. | 200. |
| Heat rate (K/min) | 7. | 2. | 7. | 5. | 5. |
| Initial hold (min) | 10. | 2. | 10. | 2. | |
| Final hold (min) | 5. | 28. | 5. | ||
| I | 578. | 580.8 | 577. | 595. | 579. |
| Reference | Ramirez R. and Cava R., 2007 | Leffingwell and Alford, 2005 | Ramírez, Estévez, et al., 2004 | Bellesia, Pinetti, et al., 2001 | Health Safety Executive, 2000 |
| Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
| Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
|---|---|---|---|---|---|
| Active phase | Methyl Silicone | OV-101 | SE-54 | DB-1 | OV-1 |
| Column length (m) | 60. | 50. | 50. | 60. | 50. |
| Carrier gas | Helium | He | He | ||
| Substrate | |||||
| Column diameter (mm) | 0.25 | 0.20 | 0.32 | 0.32 | 0.2 |
| Phase thickness (μm) | 0.25 | 0.50 | 1.2 | 0.52 | |
| Tstart (C) | 40. | 30. | 60. | 30. | 35. |
| Tend (C) | 220. | 100. | 200. | 240. | 150. |
| Heat rate (K/min) | 5. | 1. | 4. | 3. | 1.1 |
| Initial hold (min) | 10. | 6. | 2. | 10. | 10. |
| Final hold (min) | |||||
| I | 577.56 | 583. | 578. | 580. | 575.8 |
| Reference | Baraldi, Rapparini, et al., 1999 | Orav, Kailas, et al., 1999 | Guan, Li, et al., 1995 | Ciccioli, Cecinato, et al., 1992 | Durand, Boscher, et al., 1987 |
| 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.
Bramston-Cook, 2013
Bramston-Cook, R.,
Kovats indices for C2-C13 hydrocarbons and selected oxygenated/halocarbons with 100 % dimethylpolysiloxane columns, 2013, retrieved from http://lotusinstruments.com/monographs/List .... [all data]
Supelco, 2012
Supelco, CatalogNo. 24160-U,
Petrocol DH Columns. Catalog No. 24160-U, 2012, retrieved from http://www.sigmaaldrich.com/etc/medialib/docs/Supelco/Datasheet/1/w97949.Par.0001.File.tmp/w97949.pdf. [all data]
Zhang, Ding, et al., 2009
Zhang, X.; Ding, L.; Sun, Z.; Song, L.; Sun, T.,
Study on quantitative structure-retention relationships for hydrocarbons in FCC gasoline,
Chromatographia, 2009, 70, 3/4, 511-518, https://doi.org/10.1365/s10337-009-1174-0
. [all data]
Krkosova, Kubinec, et al., 2007
Krkosova, Z.; Kubinec, R.; Addova, G.; Jurdakova, H.; Blasko, J.; Ostrovsky, I.; Sojak, L.,
Gas chromatographic - mass spectrometric characterization of monomethylalkanes from fuel diesel,
Petroleum Coal, 2007, 49, 3, 51-62. [all data]
Ramirez R. and Cava R., 2007
Ramirez R.; Cava R.,
Volatile profiles of dry-cured meat products from three different Iberian x Duroc genotypes,
J. Agric. Food Chem., 2007, 55, 5, 1923-1931, https://doi.org/10.1021/jf062810l
. [all data]
Leffingwell and Alford, 2005
Leffingwell, J.C.; Alford, E.D.,
Volatile constituents of Perique tobacco,
Electron. J. Environ. Agric. Food Chem., 2005, 4, 2, 899-915. [all data]
Ramírez, Estévez, et al., 2004
Ramírez, M.R.; Estévez, M.; Morcuende, D.; Cava, R.,
Effect of the type of frying culinary fat on volatile compounds isolated in fried pork loin chops by using SPME-GC-MS,
J. Agric. Food Chem., 2004, 52, 25, 7637-7643, https://doi.org/10.1021/jf049207s
. [all data]
Bellesia, Pinetti, et al., 2001
Bellesia, F.; Pinetti, A.; Tirillini, B.; Bianchi, A.,
Temperature-dependent evolution of volatile organic compounds in Tuber borchii from Italy,
Flavour Fragr. J., 2001, 16, 1, 1-6, https://doi.org/10.1002/1099-1026(200101/02)16:1<1::AID-FFJ936>3.0.CO;2-Y
. [all data]
Health Safety Executive, 2000
Health Safety Executive,
MDHS 96 Volatile organic compounds in air - Laboratory method using pumed solid sorbent tubes, solvent desorption and gas chromatography
in Methods for the Determination of Hazardous Substances (MDHS) guidance, Crown, Colegate, Norwich, 2000, 1-24, retrieved from http://www.hse.gov.uk/pubns/mdhs/pdfs/mdhs96.pdf. [all data]
Baraldi, Rapparini, et al., 1999
Baraldi, R.; Rapparini, F.; Rossi, F.; Latella, A.; Ciccioli, P.,
Volatile organic compound emissions from flowers of the most occurring and economically important species of fruit trees,
Phys. Chem. Earth, 1999, 24, 6, 729-732, https://doi.org/10.1016/S1464-1909(99)00073-8
. [all data]
Orav, Kailas, et al., 1999
Orav, A.; Kailas, T.; Muurisepp, M.; Kann, J.,
Composition of the oil from waste tires. 1. Fraction boiling at yp to 160 0C,
Proc. Estonian Acad. Sci. Chem., 1999, 48, 1, 30-39. [all data]
Guan, Li, et al., 1995
Guan, Y.; Li, L.; Zhou, L.,
Live retention database for compound identification in capillary gas chromatography,
Chin. J. Chromatogr., 1995, 13, 5, 851-857. [all data]
Ciccioli, Cecinato, et al., 1992
Ciccioli, P.; Cecinato, A.; Brancaleoni, E.; Frattoni, M.; Liberti, A.,
Use of carbon adsorption traps combined with high resolution gas chromatography - mass spectrometry for the analysis of polar and non-polar C4-C14 hydrocarbons involved in photochemical smog formation,
J. Hi. Res. Chromatogr., 1992, 15, 2, 75-84, https://doi.org/10.1002/jhrc.1240150205
. [all data]
Durand, Boscher, et al., 1987
Durand, J.P.; Boscher, Y.; Petroff, N.; Berthelin, M.,
Automatic Gas Chromatographic Determination of Gasoline Components. Application to Octane Number Determination,
J. Chromatogr., 1987, 395, 229-240, https://doi.org/10.1016/S0021-9673(01)94113-5
. [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.
- Customer support for NIST Standard Reference Data products.