Butanoic acid, 3-methyl-, 3-methyl-3-butenyl ester

Formula: C₁₀H₁₈O₂
Molecular weight: 170.2487
IUPAC Standard InChI: InChI=1S/C10H18O2/c1-8(2)5-6-12-10(11)7-9(3)4/h9H,1,5-7H2,2-4H3
IUPAC Standard InChIKey: TYOOXFQTUDXXCL-UHFFFAOYSA-N
CAS Registry Number: 54410-94-5
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.
Other names: 3-Methyl-3-buten-1-yl 3-methylbutanoate; 3-Methyl-3-butenyl isovalerate; 3-Methyl-but-3-enyl isovalerate; 3-Methylbutanoic acid, 3-methyl-3-butenyl ester; 3-Methyl-3-butenyl 3-methylbutanoate; 3-Methyl butanoate, 3-methyl-3-butenyl; 3-methylbut-3-en-1-yl 3-methylbutanoate
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Other data available:
- Mass spectrum (electron ionization)
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Gas Chromatography

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

Kovats' RI, non-polar column, temperature ramp

Column type	Active phase	I	Reference	Comment
Capillary	HP-5MS	1115.	Asuming, Beauchamp, et al., 2005	30. m/0.25 mm/0.25 μm, He, 50. C @ 10. min, 3. K/min, 250. C @ 5. min
Capillary	DB-5	1116.	Adams, 2000	30. m/0.26 mm/0.25 μm, He, 3. K/min; T_start: 60. C; T_end: 240. C
Capillary	SE-54	1116.	Adams, 2000, 2	30. m/0.26 mm/0.25 μm, 3. K/min; T_start: 60. C; T_end: 246. C
Capillary	DB-5	1116.	Adams, 2000, 3	30. m/0.26 mm/0.25 μm, He, 3. K/min; T_start: 60. C; T_end: 246. C
Capillary	DB-5	1116.	Adams, 1999	30. m/0.26 mm/0.25 μm, He, 3. K/min; T_start: 60. C; T_end: 246. C

Kovats' RI, non-polar column, custom temperature program

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Column type	Active phase	I	Reference	Comment
Capillary	DB-5	1116.	Adams, 1998	30. m/0.26 mm/0.25 μm; Program: not specified

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

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Column type	Active phase	I	Reference	Comment
Capillary	SPB-5	1115.	Rodríguez-Burruezo, Kollmannsberger, et al., 2004	30. m/0.53 mm/1.5 μm, He, 5. K/min; T_start: 100. C; T_end: 250. C

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

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Column type	Active phase	I	Reference	Comment
Capillary	BPX-5	1122.	Cardeal, da Silva, et al., 2006	30. m/0.25 mm/0.25 μm; Program: 35C(5min) => 3C/min => 210C => 40C/min => 240C (4min)

Normal alkane RI, non-polar column, temperature ramp

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Column type	Active phase	I	Reference	Comment
Capillary	HP-5	1118.	Radulovic, Dordevic, et al., 2010	30. m/0.25 mm/0.25 μm, Hydrogen, 5. K/min; T_start: 70. C; T_end: 290. C
Capillary	HP-5 MS	1116.	Adams, Beauchamp, et al., 2007	30. m/0.25 mm/0.25 μm, Helium, 50. C @ 10. min, 3. K/min, 230. C @ 10. min

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

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Column type	Active phase	I	Reference	Comment
Capillary	CP Sil 8 CB	1115.	Butkienë, Nivinskienë, et al., 2005	50. m/0.32 mm/0.25 μm, He; Program: 50C(5min) => 2C/min => 90C => 15C/min => 240C(4min)

Normal alkane RI, polar column, temperature ramp

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Column type	Active phase	I	Reference	Comment
Capillary	DB-Wax	1372.	Christoph, 2001	60. m/0.25 mm/0.25 μm, He, 3. K/min; T_start: 45. C; T_end: 240. C

Normal alkane RI, polar column, custom temperature program

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Column type	Active phase	I	Reference	Comment
Capillary	Innowax FSC	1379.	Tunalier, Kirimer, et al., 2002	60. m/0.25 mm/0.25 μm; Program: 60C(10min) => 4C/min => 220C(10min) => 1C/min => 240C

References

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Asuming, Beauchamp, et al., 2005
Asuming, W.A.; Beauchamp, P.S.; Descalzo, J.T.; Dev, B.C.; Dev, V.; Frost, S.; Ma, C.W., Essential oil composition of four Lomatium Raf. species and their chemotaxonomy, Biochem. Syst. Ecol., 2005, 33, 1, 17-26, https://doi.org/10.1016/j.bse.2004.06.005 . [all data]

Adams, 2000
Adams, R.P., Systematics of Juniperus section Juniperus based on leaf essential oils and random amplified polymorphic DNAs (RAPDs), Biochem. Syst. Ecol., 2000, 28, 6, 515-528, https://doi.org/10.1016/S0305-1978(99)00089-7 . [all data]

Adams, 2000, 2
Adams, R.P., Systematics of the one seeded Juniperus of the eastern hemisphere based on leaf essential oils and random amplified polymorphic DNAs (RAPDs), Biochem. Syst. Ecol., 2000, 28, 6, 529-543, https://doi.org/10.1016/S0305-1978(99)00096-4 . [all data]

Adams, 2000, 3
Adams, R.P., The serrate leaf margined Juniperus (Section Sabina) of the western hemisphere: systematics and evolution based on leaf essential oils and Random Amplified Polymorphic DNAs (RAPDs), Biochem. Syst. Ecol., 2000, 28, 10, 975-989, https://doi.org/10.1016/S0305-1978(00)00022-3 . [all data]

Adams, 1999
Adams, R.P., Systematics of multi-seeded eastern hemisphere Juniperus based on leaf essential oils and RAPD DNA fingerprinting, Biochem. Syst. Ecol., 1999, 27, 7, 709-725, https://doi.org/10.1016/S0305-1978(99)00016-2 . [all data]

Adams, 1998
Adams, R.P., The essential oils and chemotaxonomy of Juniperus sect. Juniperus, Biochem. Syst. Ecol., 1998, 26, 6, 637-645, https://doi.org/10.1016/S0305-1978(98)00020-9 . [all data]

Rodríguez-Burruezo, Kollmannsberger, et al., 2004
Rodríguez-Burruezo, A.; Kollmannsberger, H.; Prohens, J.; Nitz, S.; Nuez, F., Analysis of the volatile aroma constituents of parental and hybrid clones of pepino (Solanum muricatum), J. Agric. Food Chem., 2004, 52, 18, 5663-5669, https://doi.org/10.1021/jf040107w . [all data]

Cardeal, da Silva, et al., 2006
Cardeal, Z.L.; da Silva, M.D.R.G.; Marriott, P.J., Comprehensive two-dimensional gas chromatography/mass spectrometric analysis of pepper volatiles, Rapid Commun. Mass Spectrom., 2006, 20, 19, 2823-2836, https://doi.org/10.1002/rcm.2665 . [all data]

Radulovic, Dordevic, et al., 2010
Radulovic, N.S.; Dordevic, N.D.; Palic, R.M., Volatiles of Pleurospermum austriacum (L.) Hoffm. (Apiaceae), J. Serbian Chem. Soc., 2010, 75, 12, 1-11, https://doi.org/10.2298/JSC100323127R . [all data]

Adams, Beauchamp, et al., 2007
Adams, R.P.; Beauchamp, P.S.; Dev, V.; Dutz, S.M., New Natural Products Isolated from One-Seeded Juniperus of the Southwestern United States: Isolation and Occurence of 2-Ethenyl-3-methyl Phanol and Its Derivatives, J. Essent. Oil Res., 2007, 19, 2, 146-152, https://doi.org/10.1080/10412905.2007.9699247 . [all data]

Butkienë, Nivinskienë, et al., 2005
Butkienë, R.; Nivinskienë, O.; Mockutë, D., α-Pinene chemotype of leaf (needle) essential oils of Juniperus communis L. growing wild in Vilnius district, Chemija, 2005, 16, 1, 53-60. [all data]

Christoph, 2001
Christoph, F., Chemische Zuzammensetzung und antimikrobielle Eigenschaften der ätherischen Öle von Leptospermum scoparium J. R. et G. Forst. und anderer Teebaumöle der Gattungen Kunzea, Leptospermum und Melaleuca unter besonderer Berücksichtigung von Handelsölen, Dissertation, University of Hamburg, Germany, 2001, 196. [all data]

Tunalier, Kirimer, et al., 2002
Tunalier, Z.; Kirimer, N.; Baser, K.H.C., The composition of essential oils from various parts of Juniperus foetidissima, Chem. Nat. Compd. (Engl. Transl.), 2002, 38, 1, 43-47, https://doi.org/10.1023/A:1015725630556 . [all data]

Notes

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Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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