3,5-Octadien-2-one

Formula: C₈H₁₂O
Molecular weight: 124.1803
IUPAC Standard InChI: InChI=1S/C8H12O/c1-3-4-5-6-7-8(2)9/h4-7H,3H2,1-2H3
IUPAC Standard InChIKey: LWRKMRFJEUFXIB-UHFFFAOYSA-N
CAS Registry Number: 38284-27-4
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.
Species with the same structure:
- 3,5-Octadien-2-one, isomer # 1
- 3,5-Octadien-2-one, isomer # 2
Stereoisomers:
Other names: 3,5-Octadiene-2-one; Octa-3,5-dien-2-one; 3,5-Octadienone
Information on this page:
Other data available:
- Mass spectrum (electron ionization)
- Gas Chromatography
Options:
- Switch to calorie-based units

Normal alkane RI, non-polar column, custom temperature program

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

Column type	Capillary	Capillary	Capillary	Capillary	Capillary
Active phase	TR-5 MS	HP-5 MS	HP-5	HP-5MS	MDN-5
Column length (m)	15.	30.	30.		30.
Carrier gas	Helium	Helium	He		Helium
Substrate
Column diameter (mm)	0.25	0.25	0.32		0.25
Phase thickness (μm)	0.25	0.25	0.25		0.25
Program	35 0C (3 min) 2 0C/min -> 60 0C (3 min) 2 0C/min -> 80 0C (3 min) 4 0C/min -> 120 0C (3 min) 5 0C/min -> 150 0C (3 min) 15 0C/min -> 240 0C (10 min)	40 0C (2 min) 4 0C/min -> 220 0C 20 0C/min -> 280 0C	40 0C (2 min) 110 0C (2 min) 3 0C/min -> 170 0C (2 min) 4 0C/min -> 220 0C (2 min) 10 0C/min -> 260 0C (5 min)	not specified	35 0C (1 min) 120 0C/min -> 60 0C 2 0C/min -> 280 0C
I	1070.	1098.	1069.	1090.	1074.
Reference	Kurashov, Mitrukova, et al., 2014	Xie, Sun, et al., 2008	Dou, Li, et al., 2007	Mallia, Escher, et al., 2007	Turchimi, Mentasti, et al., 2004
Comment	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI

References

Go To: Top, Normal alkane RI, non-polar column, custom temperature program, Notes

Kurashov, Mitrukova, et al., 2014
Kurashov, E.A.; Mitrukova, G.G.; Krylova, Yu.V., Variations in the component composition of essential oil of Ceratophyllum demersum (Ceratophyllaceae) during vegetation (in press), Plant Resources (Rastitel'nye Resursy), 2014, 1, 000-000. [all data]

Xie, Sun, et al., 2008
Xie, J.; Sun, B.; Zheng, F.; Wang, S., Volatile flavor constituents in roasted pork of mini-pig, Food Chem., 2008, 109, 3, 506-514, https://doi.org/10.1016/j.foodchem.2007.12.074 . [all data]

Dou, Li, et al., 2007
Dou, H.-L.; Li, C.-M.; Gu, H.-F.; Hao, J.-F., Comparative analysis on aromatic components of green tea and fresh green tea beverage using HS-SPME/GC-MS/GC-olfactometry/RI methods, Journal of Tea Science, 2007, 27, 1, 51-60. [all data]

Mallia, Escher, et al., 2007
Mallia, S.; Escher, F.; Rehberger, B.; Schlichtherle-Cerny, H., Aroma-active secondary oxidation products of butter, 3rd QLIF Congress, Hohenheim, Germany, March 20-23, 2007, 2007, retrieved from http://orgprints.org/view/projects/int_conf_qlif2007.html; http://orgprints.org/9734/. [all data]

Turchimi, Mentasti, et al., 2004
Turchimi, G.N.; Mentasti, T.; Carpino, F.; Panseri, S.; Moretti, V.M.; Valfre, F., Effects of dietary lipid sources on flavour volatile compounds of brown trout (Salmo trurra L.) fillet, J. Appl. Ichtyol., 2004, 20, 1, 71-75, https://doi.org/10.1046/j.0175-8659.2003.00522.x . [all data]

Notes

Go To: Top, Normal alkane RI, non-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.