Bicyclo[3.1.0]hexane, 4-methylene-1-(1-methylethyl)-

Formula: C₁₀H₁₆
Molecular weight: 136.2340
IUPAC Standard InChI: InChI=1S/C10H16/c1-7(2)10-5-4-8(3)9(10)6-10/h7,9H,3-6H2,1-2H3
IUPAC Standard InChIKey: NDVASEGYNIMXJL-UHFFFAOYSA-N
CAS Registry Number: 3387-41-5
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.
Stereoisomers:
- cis-sabinene
Other names: 1-Isopropyl-4-methylenebicyclo[3.1.0]hexane; 4(10)-Thujene; Sabinen; Sabinene; (+)-Sabinene; THUJENE, 4(10)-; NSC 407278; Sabinene [ (1R, 5R)-(+), (1S, 5S)-(-) ]; α-Sabinene; Thuja-2,4(10)-diene; Sabinene (β-Thujene); 4-thujene; 1-isopropyl-4-methylenebicyclo[3.1.0]hexane (sabinene); β-Sabinene; thuj-4(10)-ene
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Van Den Dool and Kratz RI, polar column, temperature ramp

Go To: Top, References, Notes

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

Column type	Capillary	Capillary	Capillary	Capillary	Capillary
Active phase	BP-20	BP-20	HP-Innowax	BP-20	RTX-Wax
Column length (m)	50.	50.	30.	50.	60.
Carrier gas	He	He	He	He	He
Substrate
Column diameter (mm)	0.22	0.22	0.25	0.22	0.22
Phase thickness (μm)	0.25	0.25	0.25	0.25	0.25
T_start (C)	60.	60.	60.	60.	60.
T_end (C)	220.	220.	280.	220.	230.
Heat rate (K/min)	2.	2.	3.	2.	2.
Initial hold (min)
Final hold (min)	20.	20.		20.	30.
I	1120.	1123.	1130.	1125.	1109.
Reference	Castilho, Liu, et al., 2007	Duquesnoy, Castola, et al., 2007	Kundakovic, Fokialakis, et al., 2007	Lesueur, de Rocca Serra, et al., 2007	Muselli, Rossi, et al., 2007
Comment	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI

Column type	Capillary	Capillary	Capillary	Capillary	Capillary
Active phase	HP-20M	BP-20	BP-20	HP-Wax	BP-20
Column length (m)	50.	50.	50.	30.	50.
Carrier gas	Helium	He	He	N2	He
Substrate
Column diameter (mm)	0.20	0.22	0.25	0.25	0.22
Phase thickness (μm)	0.20	0.25	0.25	0.25	0.25
T_start (C)	70.	60.	60.	60.	60.
T_end (C)	180.	220.	220.	220.	220.
Heat rate (K/min)	4.	2.	2.	5.	2.
Initial hold (min)	4.			10.
Final hold (min)	15.	20.	20.		20.
I	1097.	1116.	1124.	1116.	1122.
Reference	Politeo, Jukic, et al., 2007	Boti, Bighelli, et al., 2006	Bousmaha, Boti, et al., 2006	Flamini, Tebano, et al., 2006	Gonny, Cavaleiro, et al., 2006
Comment	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI

Column type	Capillary	Capillary	Capillary	Capillary	Capillary
Active phase	DB-Wax	Supelcowax-10	Supelcowax-10	FFAP	CP-Wax 52CB
Column length (m)	60.	30.	30.	20.	60.
Carrier gas	He	He	He	He
Substrate
Column diameter (mm)	0.32	0.2	0.2	0.25	0.25
Phase thickness (μm)	0.25	0.2	0.2	0.25	0.25
T_start (C)	35.	70.	70.	90.	35.
T_end (C)	220.	220.	220.	220.	203.
Heat rate (K/min)	3.	3.	3.	4.	3.
Initial hold (min)				2.	4.
Final hold (min)		15.	15.
I	1111.	1128.	1127.	1146.	1101.
Reference	Pala-Paul, Copeland, et al., 2006	Pinto, Pina-Vaz, et al., 2006	Salgueiro L.R., Pinto E., et al., 2006	Agnihotri, Agarwal, et al., 2005	Alasalvar, Taylor, et al., 2005
Comment	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI

Column type	Capillary	Capillary	Capillary	Capillary	Capillary
Active phase	BP-20	DB-Wax	RTX-Wax	PEG	Supelcowax-10
Column length (m)	50.	60.	60.	30.	60.
Carrier gas	He	N2		N2	He
Substrate
Column diameter (mm)	0.22	0.25	0.22	0.32	0.25
Phase thickness (μm)	0.25	0.25	0.25	0.25	0.25
T_start (C)	60.	70.	60.	50.	40.
T_end (C)	220.	230.	220.	220.	280.
Heat rate (K/min)	2.	2.	2.	2.	4.
Initial hold (min)		2.		3.	2.
Final hold (min)	20.	20.	20.	15.
I	1122.	1133.	1114.	1127.	1124.
Reference	Boti J.B., Koukoua G., et al., 2005	Choi, 2005	Cozzani, Muselli, et al., 2005	Dob, Berramdane, et al., 2005	Elmore, Nisyrios, et al., 2005
Comment	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI

Column type	Capillary	Capillary	Capillary	Capillary	Capillary
Active phase	DB-Wax	DB-Wax	Innowax	DB-Wax	Supelcowax-10
Column length (m)	30.	30.	50.	60.	60.
Carrier gas	He	He	He	N2	He
Substrate
Column diameter (mm)	0.25	0.25	0.25	0.25	0.2
Phase thickness (μm)	0.25	0.25	0.25	0.25	0.2
T_start (C)	40.	40.	50.	70.	60.
T_end (C)	250.	250.	220.	230.	200.
Heat rate (K/min)	3.	3.	2.	2.	2.
Initial hold (min)			3.	2.
Final hold (min)	20.	20.	20.	20.	10.
I	1110.	1112.	1119.	1131.	1091.
Reference	Fanciullino, Gancel, et al., 2005	Gancel, Ollitrault, et al., 2005	Lee, Lee, et al., 2005	Njoroge, Koaze, et al., 2005	Smadja, Rondeau, et al., 2005
Comment	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI

Column type	Capillary	Capillary	Capillary	Capillary	Capillary
Active phase	BP-20	Megawax	DB-Wax	HP-Wax	DB-Wax
Column length (m)	50.	30.	30.	30.	60.
Carrier gas	He	He	N2	N2	He
Substrate
Column diameter (mm)	0.22	0.25	0.25	0.25	0.32
Phase thickness (μm)	0.25	0.25	0.25	0.25	0.25
T_start (C)	60.	40.	60.	60.	32.
T_end (C)	230.	220.	220.	220.	220.
Heat rate (K/min)	2.	2.	5.	5.	3.
Initial hold (min)		6.	10.	10.
Final hold (min)	35.	10.
I	1115.	1105.	1128.	1130.	1115.
Reference	Vellutini, Baldovini, et al., 2005	Verzera, Trozzi, et al., 2005	Bertoli, Menichini, et al., 2004	Bertoli, Pistelli, et al., 2004	Brophy, Goldsack, et al., 2004
Comment	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI

Column type	Capillary	Capillary	Capillary	Capillary	Capillary
Active phase	Supelcowax-10	RTX-Wax	HP-Wax	HP-Wax	BP-20
Column length (m)	30.	30.	30.	30.	50.
Carrier gas	He	He	N2	N2
Substrate
Column diameter (mm)	0.2	0.25	0.25	0.25	0.22
Phase thickness (μm)	0.2	0.25	0.25	0.25	0.25
T_start (C)	70.	45.	60.	60.	60.
T_end (C)	220.	240.	240.	240.	220.
Heat rate (K/min)	3.	3.	3.	3.	2.
Initial hold (min)		6.
Final hold (min)	15.	10.			20.
I	1126.	1109.	1126.	1126.	1123.
Reference	Cavaleiro, Salgueiro, et al., 2004	Dugo, Mondello, et al., 2004	Flamini, Cioni, et al., 2004	Flamini, Cioni, et al., 2004	Gonny, Bradesi, et al., 2004
Comment	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI

Column type	Capillary	Capillary	Capillary	Capillary	Capillary
Active phase	BP-20	DB-Wax	HP-Wax	HP-Wax	HP-20M
Column length (m)	50.	30.	30.	30.	50.
Carrier gas	He	He	N2	N2	He
Substrate
Column diameter (mm)	0.22	0.25	0.25	0.25	0.2
Phase thickness (μm)	0.25	0.25	0.25	0.25	0.2
T_start (C)	60.	40.	60.	60.	70.
T_end (C)	220.	200.	220.	220.	180.
Heat rate (K/min)	2.	4.	5.	5.	4.
Initial hold (min)		5.	10.	10.	4.
Final hold (min)	20.	20.			10.
I	1119.	1114.	1132.	1126.	1092.
Reference	Tam, Thuam, et al., 2004	Yu, Kim, et al., 2004	Bader, Caponi, et al., 2003	Bader, Caponi, et al., 2003, 2	Bezic, Skocibusic, et al., 2003
Comment	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI

Column type	Capillary	Capillary	Capillary	Capillary	Capillary
Active phase	DB-Wax	RTX-Wax	DB-Wax	HP-Wax	DB-Wax
Column length (m)	30.	60.	60.	30.	60.
Carrier gas	He	He	N2	N2	H2
Substrate
Column diameter (mm)	0.25	0.22	0.25	0.25	0.32
Phase thickness (μm)	0.25	0.25	0.25	0.25	0.25
T_start (C)	40.	60.	70.	60.	40.
T_end (C)	250.	230.	230.	220.	245.
Heat rate (K/min)	3.	2.	2.	5.	1.5
Initial hold (min)			2.	10.
Final hold (min)	20.	45.	20.		20.
I	1103.	1118.	1134.	1126.	1112.
Reference	Brat, Rega, et al., 2003	Cavalli, Tomi, et al., 2003	Choi, 2003	Emilio Tomei, Manganelli, et al., 2003	Gancel, Ollitrault, et al., 2003
Comment	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI

Column type	Capillary	Capillary	Capillary	Capillary	Capillary
Active phase	HP-20M	CP-Wax 52CB	RTX-Wax	Megawax	Innowax
Column length (m)	50.	50.	30.	30.	30.
Carrier gas	He	He	He	He	He
Substrate
Column diameter (mm)	0.2	0.25	0.25	0.25	0.25
Phase thickness (μm)	0.2	0.2	0.25	0.25	0.5
T_start (C)	70.	32.	45.	40.	60.
T_end (C)	180.	220.	250.	220.	260.
Heat rate (K/min)	4.	1.	3.	2.	3.
Initial hold (min)	4.	1.	6.	6.
Final hold (min)	10.			10.	10.
I	1117.	1105.	1108.	1105.	1121.
Reference	Jerkovic, Mastelic, et al., 2003	Kjeldsen, Christensen, et al., 2003	Shellie, Marriott, et al., 2003	Verzera, Trozzi, et al., 2003	Couladis, Chinou, et al., 2002
Comment	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI

Column type	Capillary	Capillary	Capillary	Capillary	Capillary
Active phase	BP-20	RTX-Wax	CP-Wax 52CB	BP-20	BP-20
Column length (m)	50.	30.	50.	50.	50.
Carrier gas	He	He		He
Substrate
Column diameter (mm)	0.22	0.25	0.25	0.22	0.22
Phase thickness (μm)	0.25	0.25	0.2	0.25	0.25
T_start (C)	60.	45.	32.	60.	60.
T_end (C)	220.	250.	220.	220.	220.
Heat rate (K/min)	2.	3.	1.	2.	2.
Initial hold (min)		6.	1.
Final hold (min)	20.	10.			20.
I	1119.	1107.	1105.	1119.	1120.
Reference	Lota, de Rocca Serra, et al., 2002	Mondello, Zappia, et al., 2002	Kjeldsen, Christensen, et al., 2001	Lota, Serra, et al., 2001	Baldovini, Ristorcelli, et al., 2000
Comment	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI

Column type	Capillary	Capillary	Capillary	Capillary	Capillary
Active phase	DB-Wax	DB-Wax	DB-Wax	CP-Wax 52CB	CP-Wax 52CB
Column length (m)	60.	60.	60.	25.	25.
Carrier gas	He	He	He
Substrate
Column diameter (mm)	0.50	0.53	0.53	0.25	0.25
Phase thickness (μm)	1.0	1.0	1.0	0.15	0.15
T_start (C)	60.	50.	50.	40.	40.
T_end (C)	225.	220.	220.	220.	220.
Heat rate (K/min)	3.	3.	3.	3.	3.
Initial hold (min)				5.	5.
Final hold (min)
I	1120.	1120.	1120.	1130.	1130.
Reference	Brophy, Goldsack, et al., 2000	Brophy, Goldsack, et al., 2000, 2	Brophy, Goldsack, et al., 2000, 3	Chagonda, Makanda, et al., 2000	Chagonda, Makanda, et al., 2000
Comment	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI

Column type	Capillary	Capillary	Capillary	Capillary	Capillary
Active phase	DB-Wax	DB-Wax	BP-20	BP-20	Megawax
Column length (m)	60.	30.	50.	50.	30.
Carrier gas	N2	He	He	He	He
Substrate
Column diameter (mm)	0.25	0.25	0.22	0.22	0.25
Phase thickness (μm)	0.25	0.25	0.25	0.25	0.25
T_start (C)	70.	40.	60.	60.	40.
T_end (C)	230.	200.	230.	230.	220.
Heat rate (K/min)	2.	2.	2.	2.	2.
Initial hold (min)	2.	5.			6.
Final hold (min)	20.	20.	35.	35.	10.
I	1135.	1114.	1119.	1119.	1105.
Reference	Choi and Sawamura, 2000	Kim, Thuy, et al., 2000	Lota, de Rocca Serra, et al., 2000	Lota, de Rocca Serra, et al., 2000	Verzera, Trozzi, et al., 2000
Comment	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI

Column type	Capillary	Capillary	Capillary	Capillary	Capillary
Active phase	DB-Wax	CP-Wax 52CB	CP-Wax 52CB	CP-Wax 52CB	HP-Innowax
Column length (m)	60.	50.	50.	50.	60.
Carrier gas	He				He
Substrate
Column diameter (mm)	0.53	0.32	0.32	0.32	0.25
Phase thickness (μm)
T_start (C)	50.	60.	60.	40.	32.
T_end (C)	220.	220.	220.	220.	220.
Heat rate (K/min)	3.	4.	4.	4.	2.
Initial hold (min)		5.	5.	5.	1.
Final hold (min)		30.	30.	30.	40.
I	1120.	1110.	1110.	1107.	1121.
Reference	Brophy, Goldsack, et al., 1999	Chevance and Farmer, 1999	Chevance and Farmer, 1999, 2	Chevance and Farmer, 1999, 2	Christensen, Jakobsen, et al., 1999
Comment	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI

Column type	Capillary	Capillary	Capillary	Capillary	Capillary
Active phase	BP-20	BP-20	BP-20	Innowax	Carbowax 20M
Column length (m)	50.	50.	50.	60.	25.
Carrier gas	He	He	He	He	H2
Substrate
Column diameter (mm)	0.22	0.22	0.22	0.25	0.25
Phase thickness (μm)	0.25	0.25	0.25	0.25	0.3
T_start (C)	60.	60.	60.	50.	50.
T_end (C)	230.	230.	220.	180.	200.
Heat rate (K/min)	2.	2.	2.	2.5	3.
Initial hold (min)				5.	1.
Final hold (min)	35.	35.	20.		20.
I	1119.	1119.	1120.	1156.	1132.
Reference	Lota, Serra, et al., 1999	Lota, Serra, et al., 1999	Mazzoni, Tomi, et al., 1999	Stashenko, Cervantes, et al., 1999	Bicchi, Rubiolo, et al., 1998
Comment	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI

Column type	Capillary	Capillary	Capillary	Capillary	Capillary
Active phase	DB-Wax	SP-1000	DB-Wax	DB-Wax	DB-Wax
Column length (m)	60.	85.	60.	60.	60.
Carrier gas	He	He	He	He
Substrate
Column diameter (mm)	0.32	0.5	0.32	0.32	0.25
Phase thickness (μm)					0.25
T_start (C)	35.	60.	65.	35.	40.
T_end (C)	220.	225.	225.	220.	200.
Heat rate (K/min)	3.	3.	3.	3.	3.
Initial hold (min)					5.
Final hold (min)					60.
I	1115.	1120.	1120.	1120.	1108.
Reference	Brophy, Forster, et al., 1998	Brophy, Forster, et al., 1998, 2	Brophy, Goldsack, et al., 1998	Brophy, Goldsack, et al., 1998, 2	Cha, Kim, et al., 1998
Comment	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI

Column type	Capillary	Capillary	Capillary	Capillary	Capillary
Active phase	DB-Wax	DB-Wax	SP-1000	BP-20	BP-20
Column length (m)	30.	60.	85.	50.	50.
Carrier gas		He	He	He	He
Substrate
Column diameter (mm)	0.32	0.32	0.5	0.22	0.22
Phase thickness (μm)	0.5			0.25	0.25
T_start (C)	40.	65.	65.	60.	60.
T_end (C)	245.	225.	225.	230.	230.
Heat rate (K/min)	3.	3.	3.	2.	2.
Initial hold (min)	3.
Final hold (min)	20.			35.	35.
I	1115.	1120.	1120.	1122.	1118.
Reference	Ollé, Baumes, et al., 1998	Brophy, Goldsack, et al., 1997	Brophy, Goldsack, et al., 1997, 2	Mariotti, Costa, et al., 1997	Mariotti, Tomi, et al., 1997
Comment	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI

Column type	Capillary	Capillary	Capillary	Capillary	Capillary
Active phase	DB-Wax	CP-Wax 52CB	Supelcowax-10	Carbowax 20M	Carbowax 20M
Column length (m)	25.	50.	60.	60.	50.
Carrier gas	He	H2	He	He	He
Substrate
Column diameter (mm)	0.25	0.23	0.25	0.32	0.2
Phase thickness (μm)	0.25	0.12	0.25	0.425	0.2
T_start (C)	50.	50.	60.	45.	30.
T_end (C)	240.	200.	230.	300.	170.
Heat rate (K/min)	4.	1.5	5.	3.	4.
Initial hold (min)	3.	10.	5.	3.	2.
Final hold (min)		10.	20.	20.	20.
I	1119.	1114.	1125.	1118.	1127.
Reference	Möllenbeck, König, et al., 1997	Chyau, Mau, et al., 1996	Granicher, Christen, et al., 1995	Mondello, Dugo, et al., 1995	Píry, Príbela, et al., 1995
Comment	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI

Column type	Capillary	Capillary	Capillary	Capillary	Capillary
Active phase	DB-Wax	HP-20M	HP-FFAP	Carbowax 20M	DB-Wax
Column length (m)	60.	50.	50.	50.	30.
Carrier gas	He	He	He	He	He
Substrate
Column diameter (mm)	0.25	0.25	0.25	0.25	0.32
Phase thickness (μm)	0.25				0.5
T_start (C)	50.	60.	60.	60.	40.
T_end (C)	150.	190.	210.	180.	220.
Heat rate (K/min)	2.	3.	3.	2.	3.
Initial hold (min)	10.			4.
Final hold (min)	20.
I	1107.	1123.	1147.	1103.	1118.
Reference	Combariza, Tirado, et al., 1994	Chung, Eiserich, et al., 1993	Chung, Eiserich, et al., 1993	Kawakami, Sachs, et al., 1990	Le Quere and Latrasse, 1990
Comment	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI

Column type	Capillary
Active phase	Carbowax 20M
Column length (m)	60.
Carrier gas	He
Substrate
Column diameter (mm)	0.32
Phase thickness (μm)
T_start (C)	50.
T_end (C)	225.
Heat rate (K/min)	1.5
Initial hold (min)
Final hold (min)	80.
I	1110.
Reference	Chen and Ho, 1988
Comment	MSDC-RI

References

Go To: Top, Van Den Dool and Kratz RI, polar column, temperature ramp, Notes

Castilho, Liu, et al., 2007
Castilho, P.; Liu, K.; Rodrigues, A.I.; Feio, S.; Tomi, F.; Casanova, J., Composition and antimicrobial activity of the essential oil of Clinopodium ascendens (Jordan) Sampaio from Madeira, Flavour Fragr. J., 2007, 22, 2, 139-144, https://doi.org/10.1002/ffj.1771 . [all data]

Duquesnoy, Castola, et al., 2007
Duquesnoy, E.; Castola, V.; Casanova, J., Composition and chemical variability of the twig oil of Abies alba Miller from Corsica, Flavour Fragr. J., 2007, 22, 4, 293-299, https://doi.org/10.1002/ffj.1796 . [all data]

Kundakovic, Fokialakis, et al., 2007
Kundakovic, T.; Fokialakis, N.; Kovacevic, N.; Chinou, I., Essential oil composition of Achillea lingulata and A. umbellata, Flavour Fragr. J., 2007, 22, 3, 184-187, https://doi.org/10.1002/ffj.1778 . [all data]

Lesueur, de Rocca Serra, et al., 2007
Lesueur, D.; de Rocca Serra, D.; Bighelli, A.; Hoi, T.M.; Ban, N.K.; Thai, T.H.; Casanova, J., Chemical composition and antibacterial activity of the essential oil of Michelia foveolata Merryll ex Dandy from Vietnam, Flavour Fragr. J., 2007, 22, 4, 317-321, https://doi.org/10.1002/ffj.1799 . [all data]

Muselli, Rossi, et al., 2007
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Politeo, Jukic, et al., 2007
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Choi, H.-S., Character impact odorants of Citrus Hallabong [(C. unshiu Marcov × C. sinensis Osbeck) × C. reticulata Blanco] cold-pressed peel oil, J. Agric. Food Chem., 2003, 51, 9, 2687-2692, https://doi.org/10.1021/jf021069o . [all data]

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Choi, H.-S.; Sawamura, M., Composition of the essential oil of Citrus tamurana Hort. ex Tanaka (Hyuganatsu), J. Agric. Food Chem., 2000, 48, 10, 4868-4873, https://doi.org/10.1021/jf000651e . [all data]

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Chevance, F.F.V.; Farmer, L.J., Identification of major volatile odor compounds in frankfurters, J. Agric. Food Chem., 1999, 47, 12, 5151-5160, https://doi.org/10.1021/jf990515d . [all data]

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Cha, Kim, et al., 1998
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Notes

Go To: Top, Van Den Dool and Kratz RI, 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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