Bicyclo[3.1.0]hex-3-en-2-one, 4-methyl-1-(1-methylethyl)-

Formula: C₁₀H₁₄O
Molecular weight: 150.2176
IUPAC Standard InChI: InChI=1S/C10H14O/c1-6(2)10-5-8(10)7(3)4-9(10)11/h4,6,8H,5H2,1-3H3
IUPAC Standard InChIKey: LTTVJAQLCIHAFV-UHFFFAOYSA-N
CAS Registry Number: 24545-81-1
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-Thujen-2-one; Umbellulon; Umbellulone; THUJEN-2-ONE; 1-Isopropyl-4-methylbicyclo[3.1.0]hex-3-en-2-one; 3-Thujene-2-one; Thuj-3-en-2-one; NSC 22046; 73175-75-4; Umbellunone
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Information on this page:
Other data available:
- Mass spectrum (electron ionization)
- Gas Chromatography
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Normal alkane RI, non-polar column, temperature ramp

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

Column type	Capillary	Capillary	Capillary	Capillary	Capillary
Active phase	DB-5	HP-5	DB-5	HP-5	DB-5
Column length (m)	30.	30.	30.	25.	30.
Carrier gas	He	N2	Helium	H2	Helium
Substrate
Column diameter (mm)	0.26	0.25	0.26	0.2	0.26
Phase thickness (μm)	0.25	0.25	0.25	0.33	0.25
T_start (C)	60.	50.	60.	60.	60.
T_end (C)	240.	240.	290.	240.	290.
Heat rate (K/min)	3.	5.	3.	3.	3.
Initial hold (min)		1.
Final hold (min)		4.
I	1171.	1168.	1171.	1177.	1171.
Reference	Bos, Woerdenbag, et al., 2007	Cheraif, Ben Jannet, et al., 2007	Elfami, Bos, et al., 2007	Oliveira, Leitão, et al., 2007	Elfami, Komar, et al., 2006
Comment	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI

Column type	Capillary	Capillary	Capillary	Capillary	Capillary
Active phase	HP-5	HP-1	CP Sil 8 CB	DB-5	HP-5
Column length (m)	30.	50.	30.	30.
Carrier gas	He	He	He	He
Substrate
Column diameter (mm)	0.25	0.2	0.25	0.25
Phase thickness (μm)	0.25	0.5	0.25	0.25
T_start (C)	60.	60.	50.	40.	40.
T_end (C)	275.	220.	220.	250.	210.
Heat rate (K/min)	4.	2.	3.	2.	2.
Initial hold (min)			2.	5.
Final hold (min)		40.		60.
I	1170.	1144.	1161.	1144.	1168.
Reference	Ghannadi and Zolfaghari, 2003	Valette, Fernandez, et al., 2003	Juteau, Masotti, et al., 2002	Porta, Porcedda, et al., 1999	Collin, Deslauriers, et al., 1993
Comment	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI

Column type	Capillary
Active phase	HP-5
Column length (m)
Carrier gas
Substrate
Column diameter (mm)
Phase thickness (μm)
T_start (C)	40.
T_end (C)	210.
Heat rate (K/min)	2.
Initial hold (min)
Final hold (min)
I	1169.
Reference	Collin, Deslauriers, et al., 1993
Comment	MSDC-RI

References

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

Bos, Woerdenbag, et al., 2007
Bos, R.; Woerdenbag, H.J.; Kayser, O.; Quax, W.J.; Ruslan, K.; Elfami, Essential oil constituents of Piper cubeba L. fils. from Indonesia, J. Essent. Oil Res., 2007, 19, 1, 14-17, https://doi.org/10.1080/10412905.2007.9699217 . [all data]

Cheraif, Ben Jannet, et al., 2007
Cheraif, I.; Ben Jannet, H.; Hammami, M.; Khouja, M.L.; Mighri, Z., Chemical composition and antimicrobial activity of essential oils of Cupressus arizonica Greene, Biochem. Syst. Ecol., 2007, 35, 12, 813-820, https://doi.org/10.1016/j.bse.2007.05.009 . [all data]

Elfami, Bos, et al., 2007
Elfami; Bos, R.; Ruslan, K.; Woerdenbag, H.J.; Kayser, P.; Quax, W.J., Essential Oil Constituents of Piper cubeba from Indonesia, 2007, 53-60. [all data]

Oliveira, Leitão, et al., 2007
Oliveira, D.R.; Leitão, G.G.; Bizzo, H.R.; Lopes, D.; Alviano, D.S.; Alviano, C.S.; Leitão, S.G., Chemical and antimicrobial analyses of essential oil of Lippia origanoides H.B.K, Food Chem., 2007, 101, 1, 236-240, https://doi.org/10.1016/j.foodchem.2006.01.022 . [all data]

Elfami, Komar, et al., 2006
Elfami, R.B.; Komar, R.; Woerdenbag, H.J.; Kayser, P.; Quax, W.J., Essential oil constituents of Piper cubeba from Indonesia, 2006, retrieved from http://dissertations.ub.rug.nl/FILES/facultiew/science/2006/elfahmi/05_c5.pdf. [all data]

Ghannadi and Zolfaghari, 2003
Ghannadi, A.; Zolfaghari, B., Compositional analysis of the essential oil of Lallemantia royleana (Benth. in Wall.) Benth. from Iran, Flavour Fragr. J., 2003, 18, 3, 237-239, https://doi.org/10.1002/ffj.1215 . [all data]

Valette, Fernandez, et al., 2003
Valette, L.; Fernandez, X.; Poulain, S.; Loiseau, A.-M.; Lizzani-Cuvelier, L.; Levieil, R.; Restier, L., Volatile constituents from Romanesco cauliflower, Food Chem., 2003, 80, 3, 353-358, https://doi.org/10.1016/S0308-8146(02)00272-8 . [all data]

Juteau, Masotti, et al., 2002
Juteau, F.; Masotti, V.; Bessière, J.-M., Compositional characteristics of the essential oil of Artemisia campestris var. glutinosa, Biochem. Syst. Ecol., 2002, 30, 11, 1065-1070, https://doi.org/10.1016/S0305-1978(02)00052-2 . [all data]

Porta, Porcedda, et al., 1999
Porta, G.D.; Porcedda, S.; Marongiu, B.; Reverchon, E., Isolation of eucalyptus oil by supercritical fluid extraction, Flavour Fragr. J., 1999, 14, 4, 214-218, https://doi.org/10.1002/(SICI)1099-1026(199907/08)14:4<214::AID-FFJ814>3.0.CO;2-H . [all data]

Collin, Deslauriers, et al., 1993
Collin, G.J.; Deslauriers, H.; Pageau, N.; Gagnon, M., Essential oil of Tansy (Tanacetum vulgare L.) of Canadian origin, J. Essent. Oil Res., 1993, 5, 6, 629-638, https://doi.org/10.1080/10412905.1993.9698296 . [all data]

Notes

Go To: Top, Normal alkane RI, non-polar column, temperature ramp, References

Symbols used in this document:

T_end Final temperature

T_start Initial temperature
Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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