t-Butylbenzene

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

MedKoo CAT#: 591598

CAS#: 98-06-6

Description: t-Butylbenzene is a biochemical.


Chemical Structure

img
t-Butylbenzene
CAS# 98-06-6

Theoretical Analysis

MedKoo Cat#: 591598
Name: t-Butylbenzene
CAS#: 98-06-6
Chemical Formula: C10H14
Exact Mass: 134.11
Molecular Weight: 134.220
Elemental Analysis: C, 89.49; H, 10.51

Price and Availability

This product is not in stock, which may be available by custom synthesis. For cost-effective reason, minimum order is 1g (price is usually high, lead time is 2~3 months, depending on the technical challenge). Quote less than 1g will not be provided. To request quote, please email to sales @medkoo.com or click below button.
Note: Price will be listed if it is available in the future.

Request quote for custom synthesis

Synonym: t-Butylbenzene; NSC 6557; NSC-6557; NSC6557

IUPAC/Chemical Name: Benzene, (1,1-dimethylethyl)-

InChi Key: YTZKOQUCBOVLHL-UHFFFAOYSA-N

InChi Code: InChI=1S/C10H14/c1-10(2,3)9-7-5-4-6-8-9/h4-8H,1-3H3

SMILES Code: CC(C1=CC=CC=C1)(C)C

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: >2 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: 2934.99.9001

More Info:

Biological target:
In vitro activity:
In vivo activity:

Preparing Stock Solutions

The following data is based on the product molecular weight 134.22 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.

Recalculate based on batch purity %
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:
In vitro protocol:
In vivo protocol:

Molarity Calculator

Calculate the mass, volume, or concentration required for a solution.
=
x
x
g/mol

*When preparing stock solutions always use the batch-specific molecular weight of the product found on the vial label and SDS / CoA (available online).

Reconstitution Calculator

The reconstitution calculator allows you to quickly calculate the volume of a reagent to reconstitute your vial. Simply enter the mass of reagent and the target concentration and the calculator will determine the rest.

=
÷

Dilution Calculator

Calculate the dilution required to prepare a stock solution.
x
=
x

1: Drath O, Gable RW, Boskovic C. Structural investigation of one- and two-dimensional coordination polymers based on cobalt-bis(dioxolene) units and 1-hydroxy-1,2,4,5-tetrakis(pyridin-4-yl)cyclohexane. Acta Crystallogr C Struct Chem. 2018 Jun 1;74(Pt 6):734-741. doi: 10.1107/S205322961800671X. Epub 2018 May 23. PubMed PMID: 29870010.

2: Belisario-Lara D, Mebel AM, Kaiser RI. Computational Study on the Unimolecular Decomposition of JP-8 Jet Fuel Surrogates III: Butylbenzene Isomers ( n-, s-, and t-C(14)H(10)). J Phys Chem A. 2018 Apr 26;122(16):3980-4001. doi: 10.1021/acs.jpca.8b01836. Epub 2018 Apr 18. PubMed PMID: 29608299.

3: Imakura Y, Nonaka H, Takakusagi Y, Ichikawa K, Maptue NR, Funk AM, Khemtong C, Sando S. Rational Design of [(13) C,D(14) ]Tert-butylbenzene as a Scaffold Structure for Designing Long-lived Hyperpolarized (13) C Probes. Chem Asian J. 2018 Feb 2;13(3):280-283. doi: 10.1002/asia.201701652. Epub 2018 Jan 16. PubMed PMID: 29291256.

4: Beckmann PA, McGhie AR, Rheingold AL, Sloan GJ, Szewczyk ST. Solid-Solid Phase Transitions and tert-Butyl and Methyl Group Rotation in an Organic Solid: X-ray Diffractometry, Differential Scanning Calorimetry, and Solid-State (1)H Nuclear Spin Relaxation. J Phys Chem A. 2017 Aug 24;121(33):6220-6230. doi: 10.1021/acs.jpca.7b06265. Epub 2017 Aug 9. PubMed PMID: 28742961.

5: Nkolo P, Audran G, Bikanga R, Brémond P, Marque SRA, Roubaud V. C-ON bond homolysis of alkoxyamines: when too high polarity is detrimental. Org Biomol Chem. 2017 Jul 26;15(29):6167-6176. doi: 10.1039/c7ob01312d. PubMed PMID: 28692104.

6: Tang H, Lu Y, Zhang L, Wu Z, Hou X, Xia H. Determination of volatile organic compounds exhaled by cell lines derived from hematological malignancies. Biosci Rep. 2017 Jun 21;37(3). pii: BSR20170106. doi: 10.1042/BSR20170106. Print 2017 Jun 30. PubMed PMID: 28507202; PubMed Central PMCID: PMC5479021.

7: Lim HH, Shin HS. Sensitive Determination of Volatile Organic Compounds and Aldehydes in Tattoo Inks. J Chromatogr Sci. 2017 Feb;55(2):109-116. doi: 10.1093/chromsci/bmw163. Epub 2016 Oct 31. PubMed PMID: 27799251.

8: Stok JE, Chow S, Krenske EH, Farfan Soto C, Matyas C, Poirier RA, Williams CM, De Voss JJ. Direct Observation of an Oxepin from a Bacterial Cytochrome P450-Catalyzed Oxidation. Chemistry. 2016 Mar 18;22(13):4408-12. doi: 10.1002/chem.201600246. Epub 2016 Feb 16. PubMed PMID: 26811874.

9: Leitner DM, Pandey HD. Asymmetric energy flow in liquid alkylbenzenes: A computational study. J Chem Phys. 2015 Oct 14;143(14):144301. doi: 10.1063/1.4932227. PubMed PMID: 26472373.

10: Wickramasinghe S, Atnagulov A, Conn BEC, Yoon B, Barnett RN, Griffith WP, Landman U, Bigioni TP. M3Ag17(SPh)12 Nanoparticles and Their Structure Prediction. J Am Chem Soc. 2015 Sep 16;137(36):11550-3. doi: 10.1021/jacs.5b05422. Epub 2015 Sep 2. Erratum in: J Am Chem Soc. 2016 May 18;138(19):6312. PubMed PMID: 26301320.

11: Wang X, Mallory FB, Mallory CW, Odhner HR, Beckmann PA. Solid state ¹H spin-lattice relaxation and isolated-molecule and cluster electronic structure calculations in organic molecular solids: the relationship between structure and methyl group and t-butyl group rotation. J Chem Phys. 2014 May 21;140(19):194304. doi: 10.1063/1.4874157. PubMed PMID: 24852535.

12: Gritti F, Guiochon G. Mass transfer mechanism in chiral reversed phase liquid chromatography. J Chromatogr A. 2014 Mar 7;1332:35-45. doi: 10.1016/j.chroma.2014.01.040. Epub 2014 Jan 31. PubMed PMID: 24529955.

13: Pein BC, Sun Y, Dlott DD. Controlling vibrational energy flow in liquid alkylbenzenes. J Phys Chem B. 2013 Sep 19;117(37):10898-904. doi: 10.1021/jp406528u. Epub 2013 Sep 4. PubMed PMID: 23957690.

14: Audran G, Brémond P, Marque SR, Obame G. Chemically triggered C-ON bond homolysis in alkoxyamines. 6. Effect of the counteranion. J Org Chem. 2013 Aug 2;78(15):7754-7. doi: 10.1021/jo401227a. Epub 2013 Jul 15. PubMed PMID: 23855482.

15: Audran G, Brémond P, Marque SR, Obame G. Chemically triggered C-ON bond homolysis of alkoxyamines. 5. Cybotactic effect. J Org Chem. 2012 Nov 2;77(21):9634-40. doi: 10.1021/jo3016665. Epub 2012 Oct 10. PubMed PMID: 23051106.

16: Kaczorek E, Sałek K, Guzik U, Jesionowski T, Cybulski Z. Biodegradation of alkyl derivatives of aromatic hydrocarbons and cell surface properties of a strain of Pseudomonas stutzeri. Chemosphere. 2013 Jan;90(2):471-8. doi: 10.1016/j.chemosphere.2012.07.065. Epub 2012 Aug 25. PubMed PMID: 22925424.

17: Fuse S, Tago H, Maitani MM, Wada Y, Takahashi T. Sequential coupling approach to the synthesis of nickel(II) complexes with N-aryl-2-amino phenolates. ACS Comb Sci. 2012 Oct 8;14(10):545-50. doi: 10.1021/co3000665. Epub 2012 Aug 31. PubMed PMID: 22916832.

18: de Oliveira CP, Rodriguez-Lafuente A, Soares Nde F, Nerin C. Multiple headspace-solid-phase microextraction as a powerful tool for the quantitative determination of volatile radiolysis products in a multilayer food packaging material sterilized with γ-radiation. J Chromatogr A. 2012 Jun 29;1244:61-8. doi: 10.1016/j.chroma.2012.05.013. Epub 2012 May 9. PubMed PMID: 22609166.

19: Luo P, Dinnocenzo JP, Merkel PB, Young RH, Farid S. Bimolecular electron transfers that deviate from the Sandros-Boltzmann dependence on free energy: steric effect. J Org Chem. 2012 Feb 17;77(4):1632-9. doi: 10.1021/jo202385f. Epub 2012 Jan 30. PubMed PMID: 22283183.

20: Lei H, Fettinger JC, Power PP. Reduction of terphenyl Co(II) halide derivatives in the presence of arenes: insertion of Co(I) into a C-F bond. Inorg Chem. 2012 Feb 6;51(3):1821-6. doi: 10.1021/ic202116s. Epub 2012 Jan 19. PubMed PMID: 22260398.