2-Pentanone, 4-hydroxy-4-methyl-
- Formula: C6H12O2
- Molecular weight: 116.1583
- IUPAC Standard InChIKey: SWXVUIWOUIDPGS-UHFFFAOYSA-N
- CAS Registry Number: 123-42-2
- 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: Acetonyldimethylcarbinol; Diacetone alcohol; Diketone alcohol; Tyranton; 4-Hydroxy-4-methylpentan-2-one; (CH3)2C(OH)CH2C(O)CH3; 4-Hydroxy-4-methyl-2-pentanone; 2-Methyl-2-pentanol-4-one; 4-Methyl-2-pentanon-4-ol; Pyranton A; Diacetonalcohol; Diacetonalcool; Diacetonalkohol; Diacetone-alcool; 4-Hydroxy-2-keto-4-methylpentane; 4-Hydroxy-4-methyl-pentan-2-on; 4-Idrossi-4-metil-pentan-2-one; Diacetone; 4-Hydroxy-4-methylpentanone-2; Pyranton; UN 1148; 2-Hydroxy-2-methyl-4-pentanone; 4-Methyl-4-hydroxy-2-pentanone; Pyraton; NSC 9005; 4-hydroxy-4-methyl-pentanone; 4-Methyl-4-hydroxypentan-2-one
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Normal alkane RI, non-polar column, temperature ramp
Go To: Top, References, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Data compiled by: NIST Mass Spectrometry Data Center, William E. Wallace, director
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | HP-5 MS | VF-5 MS | VF-5 MS | DB-5 MS | DB-5 MS |
Column length (m) | 30. | 60. | 60. | 25. | 25. |
Carrier gas | Helium | Helium | Helium | Helium | Helium |
Substrate | |||||
Column diameter (mm) | 0.25 | 0.32 | 0.32 | 0.30 | 0.30 |
Phase thickness (μm) | 0.25 | 0.25 | 0.25 | 0.25 | 0.25 |
Tstart (C) | 50. | 30. | 30. | 50. | 50. |
Tend (C) | 320. | 260. | 260. | 240. | 240. |
Heat rate (K/min) | 5. | 2. | 2. | 3. | 3. |
Initial hold (min) | 5. | ||||
Final hold (min) | 28. | 28. | |||
I | 847. | 844. | 850. | 838. | 838. |
Reference | Nawrath, Mgode, et al., 2012 | Leffingwell and Alford, 2011 | Leffingwell and Alford, 2011 | Chalchat, Figueredo, et al., 2010 | Chalchat, Figueredo, et al., 2010 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | HP-5 MS | HP-5 MS | HP-5MS | DB-5 | DB-5 |
Column length (m) | 30. | 30. | 30. | 30. | 30. |
Carrier gas | Helium | Helium | He | He | He |
Substrate | |||||
Column diameter (mm) | 0.25 | 0.25 | 0.25 | 0.25 | 0.25 |
Phase thickness (μm) | 0.25 | 0.25 | 0.25 | 0.25 | 0.25 |
Tstart (C) | 70. | 70. | 50. | 60. | 60. |
Tend (C) | 290. | 290. | 280. | 220. | 220. |
Heat rate (K/min) | 5. | 5. | 5. | 4. | 4. |
Initial hold (min) | 4. | 5. | |||
Final hold (min) | 10. | 10. | |||
I | 831. | 839. | 830. | 834. | 834. |
Reference | Lazarevic, Radulovic, et al., 2010 | Radulovic, Blagojevic, et al., 2010 | Cho, Abd El-Aty, et al., 2007 | Morteza-Semnani, Akbarzadeh, et al., 2006 | Morteza-Semnani, Akbarzadeh, et al., 2005 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | DB-5 | HP-5 | HP-5 | BP-1 | DB-5 |
Column length (m) | 30. | 30. | 30. | 50. | 30. |
Carrier gas | He | Helium | Helium | He | He |
Substrate | |||||
Column diameter (mm) | 0.25 | 0.32 | 0.32 | 0.22 | 0.25 |
Phase thickness (μm) | 0.25 | 0.25 | 0.25 | 0.75 | 0.25 |
Tstart (C) | 60. | 40. | 40. | 50. | 60. |
Tend (C) | 220. | 250. | 250. | 200. | 240. |
Heat rate (K/min) | 4. | 5. | 5. | 5. | 3. |
Initial hold (min) | 4. | 2. | 2. | ||
Final hold (min) | 5. | 5. | |||
I | 834. | 809. | 811. | 842. | 840. |
Reference | Morteza-Semnani and Saeedi, 2005 | N/A | N/A | Health Safety Executive, 2000 | Tellez, Canel, et al., 1999 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary |
---|---|---|---|
Active phase | DB-1 | OV-101 | OV-101 |
Column length (m) | 60. | 50. | 50. |
Carrier gas | He | N2 | N2 |
Substrate | |||
Column diameter (mm) | 0.32 | 0.25 | 0.25 |
Phase thickness (μm) | 1.0 | ||
Tstart (C) | 40. | 80. | 80. |
Tend (C) | 280. | 200. | 200. |
Heat rate (K/min) | 2. | 2. | 2. |
Initial hold (min) | |||
Final hold (min) | |||
I | 814. | 810. | 815. |
Reference | Tai and Ho, 1998 | Yang and Sugisawa, 1990 | Yang and Sugisawa, 1990 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI |
References
Go To: Top, Normal alkane RI, non-polar column, temperature ramp, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Nawrath, Mgode, et al., 2012
Nawrath, T.; Mgode, G.F.; Weetjens, B.; Kaufmann, S.H.E.; Schulz, S.,
The volatiles of pathogenic and nonpathogenic mycobacteria aand related bacteria,
Beilstein J. Org. Chem., 2012, 8, 290-297, https://doi.org/10.3762/bjoc.8.31
. [all data]
Leffingwell and Alford, 2011
Leffingwell, J.; Alford, E.D.,
Volatile constituents of the giant pufball mushroom (Calvatia gigantea),
Leffingwell Rep., 2011, 4, 1-17. [all data]
Chalchat, Figueredo, et al., 2010
Chalchat, J.-C.; Figueredo, G.; Ozcan, M.M.; Unver, A.,
Effect of hydrodistillation and microwave distillation extraction methods on chemical composition of essential oil of pickling herb and myrtle plants,
South Western J. of Agriculture, 2010, 1, 2, 133-141. [all data]
Lazarevic, Radulovic, et al., 2010
Lazarevic, J.; Radulovic, N.; Palic, R.; Zlatkovic, B.,
Chemical Analusis of volatile constituents of Berula erecta (Hudson) Coville subsp. erecta (Apiaceae) from Serbia,
J. Essential Oil. Res., 2010, 22, 3, 153-156, https://doi.org/10.1080/10412905.2010.9700290
. [all data]
Radulovic, Blagojevic, et al., 2010
Radulovic, N.; Blagojevic, P.; Palic, R.,
Comparative study of the leaf volatiles of Arctostaphylos uva-ursi (L.) Spreng. and Vaccinium vitis-idaea L. (Ericaceae),
Molecules, 2010, 15, 9, 6168-6185, https://doi.org/10.3390/molecules15096168
. [all data]
Cho, Abd El-Aty, et al., 2007
Cho, S.-K.; Abd El-Aty, A.M.; Choi, J.-H.; Kim, M.R.; Shim, J.H.,
Optimized conditions for the extraction of secondary volatile metabolites in Angelica roots by accelerated solvent extraction,
J. Pharm. Biomed. Anal., 2007, 44, 5, 1154-1158, https://doi.org/10.1016/j.jpba.2007.03.011
. [all data]
Morteza-Semnani, Akbarzadeh, et al., 2006
Morteza-Semnani, K.; Akbarzadeh, M.; Changizi, S.,
Essential oils composition of Stachys byzantina, S. inflata, S. lavandulifolia and S. laxa from Iran,
Flavour Fragr. J., 2006, 21, 2, 300-303, https://doi.org/10.1002/ffj.1594
. [all data]
Morteza-Semnani, Akbarzadeh, et al., 2005
Morteza-Semnani, K.; Akbarzadeh, M.; Rostami, B.,
The essential oil composition of Teucrium chamaedrys L. from Iran,
Flavour Fragr. J., 2005, 20, 5, 544-546, https://doi.org/10.1002/ffj.1479
. [all data]
Morteza-Semnani and Saeedi, 2005
Morteza-Semnani, K.; Saeedi, M.,
The essential oil composition of Phlomis bruguieri Desf. from Iran,
Flavour Fragr. J., 2005, 20, 3, 344-346, https://doi.org/10.1002/ffj.1459
. [all data]
Health Safety Executive, 2000
Health Safety Executive,
MDHS 96 Volatile organic compounds in air - Laboratory method using pumed solid sorbent tubes, solvent desorption and gas chromatography
in Methods for the Determination of Hazardous Substances (MDHS) guidance, Crown, Colegate, Norwich, 2000, 1-24, retrieved from http://www.hse.gov.uk/pubns/mdhs/pdfs/mdhs96.pdf. [all data]
Tellez, Canel, et al., 1999
Tellez, M.R.; Canel, C.; Rimando, A.M.; Duke, S.O.,
Differential accumulation of isoprenoids in glanded and glandless Artemisia annua L,
Phytochemistry, 1999, 52, 6, 1035-1040, https://doi.org/10.1016/S0031-9422(99)00308-8
. [all data]
Tai and Ho, 1998
Tai, C.-Y.; Ho, C.-T.,
Influence of glutathione oxidation and pH on thermal formation of Maillard-type volatile compounds,
J. Agric. Food Chem., 1998, 46, 6, 2260-2265, https://doi.org/10.1021/jf971111t
. [all data]
Yang and Sugisawa, 1990
Yang, R.; Sugisawa, H.,
Citrus Suachi Hort. ex Shirai. Volatile components in Sudachi (Citrus Sudachi Hort. ex Shirai) juice,
Nippon Shokuhin Kogyo Gakkaishi, 1990, 37, 12, 946-952, https://doi.org/10.3136/nskkk1962.37.12_946
. [all data]
Notes
Go To: Top, Normal alkane RI, non-polar column, temperature ramp, References
- Symbols used in this document:
Tend Final temperature Tstart Initial temperature - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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