Pinacolin | CAS#75-97-8 | sonan metabolite

MedKoo Cat#: 558484 | Name: Pinacolin

Featured

Description:

WARNING: This product is for research use only, not for human or veterinary use.

Pinacolin is a metabolite of soman.

Chemical Structure

Pinacolin

CAS#75-97-8

Theoretical Analysis

MedKoo Cat#: 558484

Name: Pinacolin

CAS#: 75-97-8

Chemical Formula: C6H12O

Exact Mass: 100.0888

Molecular Weight: 100.16

Elemental Analysis: C, 71.95; H, 12.08; O, 15.97

Price and Availability

Size	Price	Availability	Quantity
100g	USD 425.00
500g	USD 880.00

Bulk Inquiry

Buy Now

Add to Cart

Related CAS #

No Data

Synonym

3,3-Dimethyl-2-butanone; 3,3 Dimethyl 2 butanone; 3,3Dimethyl2butanone; Pinacolin; Pinacoline; Pinacolone; Pinakolin;

IUPAC/Chemical Name

2-Butanone, 3,3-dimethyl-

InChi Key

PJGSXYOJTGTZAV-UHFFFAOYSA-N

InChi Code

InChI=1S/C6H12O/c1-5(7)6(2,3)4/h1-4H3

SMILES Code

CC(C(C)(C)C)=O

Appearance

Solid powder

Purity

>98% (or refer to the Certificate of Analysis)

Shipping Condition

Shipped under ambient temperature as non-hazardous chemical. This product is stable enough for a few weeks during ordinary shipping and time spent in Customs.

Storage Condition

Dry, dark and at 0 - 4 C for short term (days to weeks) or -20 C for long term (months to years).

Solubility

Soluble in DMSO

Shelf Life

>3 years if stored properly

Drug Formulation

This drug may be formulated in DMSO

Stock Solution Storage

0 - 4 C for short term (days to weeks), or -20 C for long term (months).

HS Tariff Code

2934.99.03.00

More Info

Product Data

Product Data

Instruction

View handling instruction

Biological target:

Pinacolin is a metabolite of soman.

In vitro activity:

TBD

In vivo activity:

TBD

Preparing Stock Solutions

The following data is based on the product molecular weight 100.16 Batch specific molecular weights may vary from batch to batch due to the degree of hydration, which will affect the solvent volumes required to prepare stock solutions.

Concentration / Solvent Volume / Mass	1 mg	5 mg	10 mg
1 mM	1.15 mL	5.76 mL	11.51 mL
5 mM	0.23 mL	1.15 mL	2.3 mL
10 mM	0.12 mL	0.58 mL	1.15 mL
50 mM	0.02 mL	0.12 mL	0.23 mL

Formulation protocol:

TBD

In vitro protocol:

TBD

In vivo protocol:

TBD

1: Maşlakcı Z. Hydrogen bonding guest-water interactions in pinacolone, tert- butyl amine, and tert-butylmethyl ether: a theoretical study on energetics, structure, and topological + . J Mol Model. 2023 Mar 24;29(4):110. doi: 10.1007/s00894-023-05519-2. PMID: 36964310. 2: Liu C, Xiang X, Wan Y, Yang J, Li Y, Zhang X, Qi Z, He L, Liu W, Li X. Design, Synthesis and Structure-Activity Relationship of Novel Pinacolone Sulfonamide Derivatives against Botrytis cinerea as Potent Antifungal Agents. Molecules. 2022 Aug 25;27(17):5468. doi: 10.3390/molecules27175468. PMID: 36080238; PMCID: PMC9458130. 3: Goel B, Tripathi N, Bhardwaj N, Kumar A, Jain SK. Iodine-mediated one-step synthesis of ipomone from gibberellic acid. Nat Prod Res. 2023 Oct- Nov;37(19):3237-3244. doi: 10.1080/14786419.2022.2065487. Epub 2022 Apr 16. PMID: 35430931. 4: Kondo Y, Alavi S, Takeya S, Ohmura R. Characterization of the Clathrate Hydrate Formed with Fluoromethane and Pinacolone: The Thermodynamic Stability and Volumetric Behavior of the Structure H Binary Hydrate. J Phys Chem B. 2021 Jan 14;125(1):328-337. doi: 10.1021/acs.jpcb.0c09818. Epub 2020 Dec 24. PMID: 33356275. 5: Zimmermann C, Fischer TL, Suhm MA. Pinacolone-Alcohol Gas-Phase Solvation Balances as Experimental Dispersion Benchmarks. Molecules. 2020 Nov 3;25(21):5095. doi: 10.3390/molecules25215095. PMID: 33153022; PMCID: PMC7662480. 6: Chaudhri N, Zeller M, Brückner C. Stepwise Reduction of Octaethyl-β,β'-dioxochlorin Isomers: Access to Structurally and Electronically Diverse Hydroporphyrins. J Org Chem. 2020 Nov 6;85(21):13951-13964. doi: 10.1021/acs.joc.0c01989. Epub 2020 Oct 21. PMID: 33085480. 7: Lin JL, Lai PC, Li KL, Chung YY, Wu YZ, Shih YC. Isopropoxy Tetramethyl Dioxaborolane on TiO2: Reaction Pathway and Formation of a Visible- Light-Sensitive Photocatalyst. ACS Omega. 2019 Oct 29;4(20):18530-18539. doi: 10.1021/acsomega.9b02197. PMID: 31737811; PMCID: PMC6854563. 8: Pellis A, Byrne FP, Sherwood J, Vastano M, Comerford JW, Farmer TJ. Safer bio-based solvents to replace toluene and tetrahydrofuran for the biocatalyzed synthesis of polyesters. Green Chem. 2019 Apr 7;21(7):1686-1694. doi: 10.1039/c8gc03567a. Epub 2019 Mar 7. PMID: 31303861; PMCID: PMC6592162. 9: Krajewski SM, Crossman AS, Akturk ES, Suhrbier T, Scappaticci SJ, Staab MW, Marshak MP. Sterically encumbered β-diketonates and base metal catalysis. Dalton Trans. 2019 Jul 16;48(28):10714-10722. doi: 10.1039/c9dt02293g. PMID: 31245797. 10: Kalinin VI, Silchenko AS, Avilov SA, Stonik VA. Non-holostane aglycones of sea cucumber triterpene glycosides. Structure, biosynthesis, evolution. Steroids. 2019 Jul;147:42-51. doi: 10.1016/j.steroids.2018.11.010. Epub 2018 Nov 22. PMID: 30468785. 11: Suresh M, Kumari A, Das D, Singh RB. Total Synthesis of Onitin. J Nat Prod. 2018 Sep 28;81(9):2111-2114. doi: 10.1021/acs.jnatprod.8b00335. Epub 2018 Jul 12. PMID: 30001125. 12: Ghoufi A, Dražević E, Szymczyk A. Interactions of Organics within Hydrated Selective Layer of Reverse Osmosis Desalination Membrane: A Combined Experimental and Computational Study. Environ Sci Technol. 2017 Mar 7;51(5):2714-2719. doi: 10.1021/acs.est.6b05153. Epub 2017 Feb 14. PMID: 28169536. 13: Guang J, Liu Q, Hopson R, Kagan G, Li W, Monroe TB, Williard PG. Conformational Polymorphism of Lithium Pinacolone Enolate. J Am Chem Soc. 2016 Nov 23;138(46):15177-15188. doi: 10.1021/jacs.6b08177. Epub 2016 Nov 11. PMID: 27762552. 14: Liu X, Fabos V, Taylor S, Knight DW, Whiston K, Hutchings GJ. One-Step Production of 1,3-Butadiene from 2,3-Butanediol Dehydration. Chemistry. 2016 Aug 22;22(35):12290-4. doi: 10.1002/chem.201602390. Epub 2016 Jul 26. PMID: 27392112. 15: Liu WR, Ying GG, Zhao JL, Liu YS, Hu LX, Yao L, Liang YQ, Tian F. Photodegradation of the azole fungicide climbazole by ultraviolet irradiation under different conditions: Kinetics, mechanism and toxicity evaluation. J Hazard Mater. 2016 Nov 15;318:794-801. doi: 10.1016/j.jhazmat.2016.06.033. Epub 2016 Jun 16. PMID: 27378240. 16: Guang J, Liu QP, Hopson R, Williard PG. Lithium pinacolone enolate solvated by hexamethylphosphoramide. J Am Chem Soc. 2015 Jun 17;137(23):7347-56. doi: 10.1021/jacs.5b01906. Epub 2015 May 15. PMID: 25933508. 17: Veraldi S, Barbareschi M, Guanziroli E, Bettoli V, Minghetti S, Capitanio B, Sinagra JL, Sedona P, Schianchi R. Treatment of mild to moderate acne with a fixed combination of hydroxypinacolone retinoate, retinol glycospheres and papain glycospheres. G Ital Dermatol Venereol. 2015 Apr;150(2):143-7. PMID: 25876142. 18: Rao CN, Khan FA. BF3-Et2O mediated skeletal rearrangements of norbornyl appended cyclopentanediols. Org Biomol Chem. 2015 Mar 7;13(9):2768-75. doi: 10.1039/c4ob02423k. PMID: 25602974. 19: More NY, Jeganmohan M. A regioselective synthesis of benzopinacolones through aerobic dehydrogenative α-arylation of the tertiary sp3 C-H bond of 1,1-diphenylketones with aromatic and heteroaromatic compounds. Chemistry. 2015 Jan 12;21(3):1337-42. doi: 10.1002/chem.201404308. Epub 2014 Nov 13. PMID: 25394565. 20: Pigeon P, Görmen M, Kowalski K, Müller-Bunz H, McGlinchey MJ, Top S, Jaouen G. Atypical McMurry cross-coupling reactions leading to a new series of potent antiproliferative compounds bearing the key [ferrocenyl-ene-phenol] motif. Molecules. 2014 Jul 17;19(7):10350-69. doi: 10.3390/molecules190710350. PMID: 25036149; PMCID: PMC6271948.