1-Hexyn-3-ol, 3,5-dimethyl-
- Formula: C8H14O
- Molecular weight: 126.1962
- IUPAC Standard InChI: InChI=1S/C8H14O/c1-5-8(4,9)6-7(2)3/h1,7,9H,6H2,2-4H3
- IUPAC Standard InChIKey: NECRQCBKTGZNMH-UHFFFAOYSA-N
- CAS Registry Number: 107-54-0
- 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: Surfynol; Surfynol 61; 3,5-Dimethyl-1-hexyne-3-ol; 3,5-Dimethyl-1-hexyn-3-ol; DL-3,5-Dimethyl-1-hexyn-3-ol; 3,5-dimethylhex-1-yn-3-ol
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Phase change data
Go To: Top, IR Spectrum, Mass spectrum (electron ionization), 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:
BS - Robert L. Brown and Stephen E. Stein
TRC - Thermodynamics Research Center, NIST Boulder Laboratories, Chris Muzny director
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| Tboil | 423.7 | K | N/A | Aldrich Chemical Company Inc., 1990 | BS |
| Tboil | 423. to 424. | K | N/A | Farchan Laboratories, 1990 | BS |
| Tboil | 423.65 | K | N/A | Hickman and Kenyon, 1957 | Uncertainty assigned by TRC = 3. K; TRC |
IR Spectrum
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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
Gas Phase Spectrum
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Notice: Concentration information is not available for this spectrum and, therefore, molar absorptivity values cannot be derived.
Additional Data
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| Owner | NIST Standard Reference Data Program Collection (C) 2018 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved. |
|---|---|
| Origin | Sadtler Research Labs Under US-EPA Contract |
| State | gas |
Mass spectrum (electron ionization)
Go To: Top, Phase change data, IR Spectrum, 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 by: NIST Mass Spectrometry Data Center, William E. Wallace, director
Spectrum
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Additional Data
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Due to licensing restrictions, this spectrum cannot be downloaded.
| Owner | NIST Mass Spectrometry Data Center Collection (C) 2014 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved. |
|---|---|
| Origin | NIST Mass Spectrometry Data Center |
| NIST MS number | 341056 |
Gas Chromatography
Go To: Top, Phase change data, IR Spectrum, Mass spectrum (electron ionization), 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
Normal alkane RI, non-polar column, custom temperature program
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | Siloxane, 5 % Ph | 1414. | VOC BinBase, 2012 | Program: not specified |
| Capillary | Polydimethyl siloxane, 5 % phenyl | 1414. | Skogerson, Wohlgemuth, et al., 2011 | Program: not specified |
References
Go To: Top, Phase change data, IR Spectrum, Mass spectrum (electron ionization), Gas Chromatography, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Aldrich Chemical Company Inc., 1990
Aldrich Chemical Company Inc.,
Catalog Handbook of Fine Chemicals, Aldrich Chemical Company, Inc., Milwaukee WI, 1990, 1. [all data]
Farchan Laboratories, 1990
Farchan Laboratories,
Research Chemicals Catalog, Farchan Laboratories, Gainesville, FL, 1990, 91. [all data]
Hickman and Kenyon, 1957
Hickman, J.R.; Kenyon, J.,
Reolution of 3,5-Dimethyl-1-hexyn-3-ol. Reduction of its (+)-Isomeride to (-)-3,5-Dimethyl-3-hexanol,
J. Chem. Soc., 1957, 1957, 4677. [all data]
VOC BinBase, 2012
VOC BinBase,
The volatile compound BinBase (VOC BinBase), 2012, retrieved from http://fiehnlab.ucdavis.edu/projects/VocBinBase and http://binbase.sourceforge.net. [all data]
Skogerson, Wohlgemuth, et al., 2011
Skogerson, K.; Wohlgemuth, G.; Fiehn, O.,
VocBinNase, 2011, retrieved from http://fiehnlab.ucdavis.edu/projects//VocBinBase. [all data]
Notes
Go To: Top, Phase change data, IR Spectrum, Mass spectrum (electron ionization), Gas Chromatography, References
- Symbols used in this document:
Tboil Boiling point - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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