3-Hexanol, 4-methyl-

Formula: C₇H₁₆O
Molecular weight: 116.2013
IUPAC Standard InChI: InChI=1S/C7H16O/c1-4-6(3)7(8)5-2/h6-8H,4-5H2,1-3H3
IUPAC Standard InChIKey: NZPGYIBESMMUFU-UHFFFAOYSA-N
CAS Registry Number: 615-29-2
Chemical structure:
This structure is also available as a 2d Mol file or as a computed 3d SD file
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Other names: 2-Ethyl-3-pentanol; 4-Methyl-3-hexanol; 4-Methylhexan-3-ol; 3-Methyl-4-hexanol; 3-Pentanol, 2-ethyl-
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Other data available:
- Phase change data
- Mass spectrum (electron ionization)
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IR Spectrum

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Data compiled by: Coblentz Society, Inc.

SOLUTION (10% CCl4 FOR 3800-1330, 10% CS2 FOR 1330-450 CM^-1) VS SOLVENT; DOW KBr FOREPRISM-GRATING; DIGITIZED BY COBLENTZ SOCIETY (BATCH II) FROM HARD COPY; 2 cm^-1 resolution

Data compiled by: NIST Mass Spectrometry Data Center, William E. Wallace, director

gas; HP-GC/MS/IRD

Gas Chromatography

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Data compiled by: NIST Mass Spectrometry Data Center, William E. Wallace, director

Van Den Dool and Kratz RI, non-polar column, temperature ramp

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Column type	Active phase	I	Reference	Comment
Capillary	SPB-1	721.	Huang, Bruechert, et al., 1987	60. m/0.25 mm/0.25 μm, He, 35. C @ 10. min, 2. K/min, 235. C @ 40. min
Capillary	SPB-1	721.	Huang, Bruechert, et al., 1987	60. m/0.25 mm/0.25 μm, He, 35. C @ 10. min, 2. K/min, 235. C @ 40. min

Normal alkane RI, polar column, custom temperature program

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Column type	Active phase	I	Reference	Comment
Capillary	DB-Wax	1583.	Welke, Manfroi, et al., 2012	30. m/0.25 mm/0.25 μm, Helium; Program: not specified

References

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Huang, Bruechert, et al., 1987
Huang, T.-C.; Bruechert, L.J.; Hartman, T.G.; Rosen, R.T.; Ho, C.-T., Effect of lipids and carbohydrates on thermal generation of volatiles from commercial zein, J. Agric. Food Chem., 1987, 35, 6, 985-990, https://doi.org/10.1021/jf00078a030 . [all data]

Welke, Manfroi, et al., 2012
Welke, J.E.; Manfroi, V.; Zanus, M.; Lazarotto, M.; Zini, C.A., Characterization of the volatile profile of Brazilian merlot wines through comprehensive two dimensional gas chromatography time-of-flight mass spectrometric detection, J. Chromatogr. A, 2012, 1226, 124-139, https://doi.org/10.1016/j.chroma.2012.01.002 . [all data]

Notes

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Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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