Octanoic acid, 2-methyl-, methyl ester

Formula: C₁₀H₂₀O₂
Molecular weight: 172.2646
IUPAC Standard InChI: InChI=1S/C10H20O2/c1-4-5-6-7-8-9(2)10(11)12-3/h9H,4-8H2,1-3H3
IUPAC Standard InChIKey: PUTZZJOMRXPKCK-UHFFFAOYSA-N
CAS Registry Number: 2177-86-8
Chemical structure:
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Other names: 2-Methyloctanoic acid methyl ester; Methyl ester of 2-methyloctanoic acid; 1-Methyl-heptanecarboxylic acid, methyl ester; Methyl 2-methyloctanoate
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Gas Chromatography

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

Kovats' RI, polar column, isothermal

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Column type	Active phase	Temperature (C)	I	Reference	Comment
Capillary	Carbowax	100.	1421.	Schomburg, 1967	Ar

Normal alkane RI, non-polar column, temperature ramp

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Column type	Active phase	I	Reference	Comment
Capillary	HP-5 MS	1158.	Forero, Quijano, et al., 2008	30. m/0.25 mm/0.25 μm, Helium, 50. C @ 4. min, 4. K/min, 230. C @ 10. min
Capillary	HP-5	1154.	N/A	30. m/0.32 mm/0.25 μm, Helium, 40. C @ 2. min, 5. K/min, 250. C @ 5. min
Capillary	HP-5	1154.	N/A	30. m/0.32 mm/0.25 μm, Helium, 40. C @ 2. min, 5. K/min, 250. C @ 5. min
Capillary	BPX-5	1158.	Wilkes, Kühner, et al., 2003	50. m/0.22 mm/0.25 μm, He, 60. C @ 8. min, 3. K/min; T_end: 340. C

Normal alkane RI, polar column, temperature ramp

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Column type	Active phase	I	Reference	Comment
Capillary	ZB-Wax	1375.	N/A	30. m/0.32 mm/0.25 μm, Helium, 40. C @ 2. min, 5. K/min, 250. C @ 5. min
Capillary	ZB-Wax	1380.	N/A	30. m/0.32 mm/0.25 μm, Helium, 40. C @ 2. min, 5. K/min, 250. C @ 5. min

References

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Schomburg, 1967
Schomburg, G., Struktur und Retentionsverhalten von Offenkettigen und Cyclischen Kohlenwasserstoffen und Deren Einfacher Substitutionsprodukte, Anal. Chim. Acta., 1967, 38, 45-64, https://doi.org/10.1016/S0003-2670(01)80560-2 . [all data]

Forero, Quijano, et al., 2008
Forero, M.D.; Quijano, C.E.; Pino, J.A., Volatile compounds of Chile pepper (Capsicum annuum L. var. glabriusculum) at two ripening stages, Flavour Fragr. J., 2008, 24, 1, 25-30, https://doi.org/10.1002/ffj.1913 . [all data]

Wilkes, Kühner, et al., 2003
Wilkes, H.; Kühner, S.; Bolm, C.; Fischer, T.; Classen, A.; Widdel, F.; Rabus, R., Formation of n-alkane- and cycloalkane-derived organic acids during anaerobic growth of a denitrifying bacterium with crude oil, Org. Geochem., 2003, 34, 9, 1313-1323, https://doi.org/10.1016/S0146-6380(03)00099-8 . [all data]

Notes

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Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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