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3,3-Dimethyl-1-butanol, also known as a glass-forming material, is an organic compound with the molecular formula C6H14O. It is characterized by its molecular dynamics, which have been studied extensively. 3,3-DIMETHYL-1-BUTANOL serves as a crucial building block in the synthesis of various pharmaceutical compounds and is particularly notable as an important intermediate in the production of Neotame, a potent sweetening agent.

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  • 624-95-3 Structure
  • Basic information

    1. Product Name: 3,3-DIMETHYL-1-BUTANOL
    2. Synonyms: 3,3-DIMETHYL-1-BUTANOL;Dimethylbutanol;3,3-Dimethylbutanol;3,3-Dimethylbutane-1-ol;3,3-dimethyl-1-butano;3,3-dimethyl-butan-1-ol;3,3-dimethylbutan-1-ol;3,3-Dimethylbutylalcohol
    3. CAS NO:624-95-3
    4. Molecular Formula: C6H14O
    5. Molecular Weight: 102.17
    6. EINECS: 210-872-6
    7. Product Categories: Alcohols;C2 to C6;Oxygen Compounds
    8. Mol File: 624-95-3.mol
    9. Article Data: 26
  • Chemical Properties

    1. Melting Point: −60 °C(lit.)
    2. Boiling Point: 143 °C(lit.)
    3. Flash Point: 118 °F
    4. Appearance: colorless liquid
    5. Density: 0.844 g/mL at 25 °C(lit.)
    6. Vapor Pressure: 2.2mmHg at 25°C
    7. Refractive Index: n20/D 1.414(lit.)
    8. Storage Temp.: 2-8°C
    9. Solubility: N/A
    10. PKA: 15.17±0.10(Predicted)
    11. Water Solubility: Slightly soluble in water.
    12. BRN: 1731466
    13. CAS DataBase Reference: 3,3-DIMETHYL-1-BUTANOL(CAS DataBase Reference)
    14. NIST Chemistry Reference: 3,3-DIMETHYL-1-BUTANOL(624-95-3)
    15. EPA Substance Registry System: 3,3-DIMETHYL-1-BUTANOL(624-95-3)
  • Safety Data

    1. Hazard Codes: N/A
    2. Statements: 10
    3. Safety Statements: 23-24/25-23/24/25
    4. RIDADR: UN 1987 3/PG 3
    5. WGK Germany: 3
    6. RTECS:
    7. TSCA: Yes
    8. HazardClass: 3.2
    9. PackingGroup: III
    10. Hazardous Substances Data: 624-95-3(Hazardous Substances Data)

624-95-3 Usage

Uses

Used in Pharmaceutical Synthesis:
3,3-Dimethyl-1-butanol is used as an organic building block for the synthesis of various pharmaceutical compounds. Its versatile chemical structure allows it to be a key component in the development of new drugs and medications.
Used in the Sweetener Industry:
3,3-Dimethyl-1-butanol is used as an intermediate in the synthesis of Neotame, an enhanced sweetening agent. Its role in the production of this high-intensity sweetener makes it a valuable compound in the food and beverage industry, where there is a constant demand for innovative and improved taste-enhancing products.
Used in Material Science:
As a glass-forming material, 3,3-dimethyl-1-butanol has potential applications in material science. Its molecular dynamics make it an interesting subject for research, with possible uses in the development of new materials with unique properties, such as improved strength, flexibility, or thermal stability.

Check Digit Verification of cas no

The CAS Registry Mumber 624-95-3 includes 6 digits separated into 3 groups by hyphens. The first part of the number,starting from the left, has 3 digits, 6,2 and 4 respectively; the second part has 2 digits, 9 and 5 respectively.
Calculate Digit Verification of CAS Registry Number 624-95:
(5*6)+(4*2)+(3*4)+(2*9)+(1*5)=73
73 % 10 = 3
So 624-95-3 is a valid CAS Registry Number.
InChI:InChI=1/C6H14O/c1-6(2,3)4-5-7/h7H,4-5H2,1-3H3

624-95-3 Well-known Company Product Price

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  • (Code)Product description
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  • Detail
  • Alfa Aesar

  • (H30194)  3,3-Dimethyl-1-butanol, 97%   

  • 624-95-3

  • 10g

  • 1163.0CNY

  • Detail
  • Alfa Aesar

  • (H30194)  3,3-Dimethyl-1-butanol, 97%   

  • 624-95-3

  • 50g

  • 4009.0CNY

  • Detail

624-95-3SDS

SAFETY DATA SHEETS

According to Globally Harmonized System of Classification and Labelling of Chemicals (GHS) - Sixth revised edition

Version: 1.0

Creation Date: Aug 12, 2017

Revision Date: Aug 12, 2017

1.Identification

1.1 GHS Product identifier

Product name 3,3-Dimethyl-1-Butanol

1.2 Other means of identification

Product number -
Other names 1-Butanol, 3,3-dimethyl-

1.3 Recommended use of the chemical and restrictions on use

Identified uses For industry use only.
Uses advised against no data available

1.4 Supplier's details

1.5 Emergency phone number

Emergency phone number -
Service hours Monday to Friday, 9am-5pm (Standard time zone: UTC/GMT +8 hours).

More Details:624-95-3 SDS

624-95-3Relevant articles and documents

Pd-Catalyzed intermolecular C-H bond arylation reactions: Effect of bulkiness of carboxylate ligands

Tanji, Yutaka,Hamaguchi, Ryo,Tsuji, Yasushi,Fujihara, Tetsuaki

supporting information, p. 3843 - 3846 (2020/04/15)

A bulky carboxylic acid bearing one 1-adamantylmethyl and two methyl substituents at the α-position is demonstrated to work as an efficient carboxylate ligand source in Pd-catalyzed intermolecular C(sp2)-H bond arylation reactions. The reactions proceeded smoothly under mild conditions, taking advantage of the steric bulk of the carboxylate ligands.

Production process 3 and 3 - dimethyl butyraldehyde

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Paragraph 0031; 0034; 0036; 0038; 0040; 0042, (2020/11/13)

The invention belongs to the technical field of chemical synthesis and particularly relates to a production technology of 3,3-dimethylbutyraldehyde. The production technology sequentially comprises the following steps: S1, taking tert-butyl alcohol and ethylene as raw materials, taking n-hexane as a reaction solvent, and catalyzing by using sulfuric acid to synthesize 3,3-dimethyl butyl sulfate; S2, under the action of the catalyst, controlling the temperature to be 30 to 50 DEG C and hydrolyzing to obtain 3,3-dimethylbutanol; S3, performing catalyzed oxidation on the 3,3-dimethylbutanol by using an inhibitor 701 and dimethylethyl nitrite to obtain the 3,3-dimethylbutyraldehyde. The production technology has the advantages of safety, reliability, low cost, good reproducibility and high purity of a final product.

Reactions of carbene-stabilized borenium cations

Cao, Levy L.,Farrell, Jeffrey M.,Lam, Jolie,Stephan, Douglas. W.

, p. 1839 - 1846 (2020/02/20)

In this paper we probe the reactivity of the borenium cations [C3H2(NCH2C6H4)(NCH2Ph)BH][B(C6F5)4] 2 and [C3H2(NCH2C6H4)2B][B(C6F5)4] 3. The reactions of 2 with cyclohexene or 3,3-dimethyl-1-butene gave the alkyl-aryl borenium salts [PhCH2(CHN)2CCH2C6H4BR][B(C6F5)4] (R = Cy 4, CH2CH2tBu 5) while the corresponding reactions with diphenylacetylene, 1-hexyne and 1-phenyl-1-propyne gave the aryl-alkenyl borenium cation salts [PhCH2(CHN)2CCH2C6H4BC(R1)C(H)R2][B(C6F5)4] (R1 = R2 = Ph 6, R1 = H, R2 = C4H97, R1 = Me, R2 = Ph 8a, R1 = Ph, R2 = Me 8b). In contrast, the reaction of 2 with ethynyldiphenylphosphane or 2-vinylpyridine lead to the formation of the adducts, [PhCH2(CHN)2CCH2C6H4B(H)P(Ph2)CCH][B(C6F5)4] 9, [PhCH2(CHN)2CCH2C6H4B(H)NC5H4C(H)CH2][B(C6F5)4] 10, respectively, while the more bulky donor H2CC(Ph)PMes2 gave 1,2-hydroboration of the phosphinoalkene affording [PhCH2(CHN)2CCH2C6H4BCH2CH(Ph)PMes2][B(C6F5)4] 11. In another vein of reactivity, one or two equivalents of the FLP, PtBu3/B(C6F5)3 is shown to react with 3 to give the zwitterionic borenium-borate species [C2H2(NCH(BC(CHNCH2C6H4)2)C6H4)(NCH(B(C6F5)3)C6H4)CB] 12 and the anionic bis-borate species[tBu3PH][C2H2(NCH(B(C6F5)3)2C6H4)2CB] 13. The implications of these findings are discussed.

Failure and Redemption of Statistical and Nonstatistical Rate Theories in the Hydroboration of Alkenes

Bailey, Johnathan O.,Singleton, Daniel A.

supporting information, p. 15710 - 15723 (2017/11/14)

Our previous work found that canonical forms of transition state theory incorrectly predict the regioselectivity of the hydroboration of propene with BH3 in solution. In response, it has been suggested that alternative statistical and nonstatistical rate theories can adequately account for the selectivity. This paper uses a combination of experimental and theoretical studies to critically evaluate the ability of these rate theories, as well as dynamic trajectories and newly developed localized statistical models, to predict quantitative selectivities and qualitative trends in hydroborations on a broader scale. The hydroboration of a series of terminally substituted alkenes with BH3 was examined experimentally, and a classically unexpected trend is that the selectivity increases as the alkyl chain is lengthened far from the reactive centers. Conventional and variational transition state theories can predict neither the selectivities nor the trends. The canonical competitive nonstatistical model makes somewhat better predictions for some alkenes but fails to predict trends, and it performs poorly with an alkene chosen to test a specific prediction of the model. Added nonstatistical corrections to this model make the predictions worse. Parametrized Rice-Ramsperger-Kassel-Marcus (RRKM)-master equation calculations correctly predict the direction of the trend in selectivity versus alkene size but overpredict its magnitude, and the selectivity with large alkenes remains unpredictable with any parametrization. Trajectory studies in explicit solvent can predict selectivities without parametrization but are impractical for predicting small changes in selectivity. From a lifetime and energy analysis of the trajectories, "localized RRKM-ME" and "competitive localized noncanonical" rate models are suggested as steps toward a general model. These provide the best predictions of the experimental observations and insight into the selectivities.

Chemoselective continuous-flow hydrogenation of aldehydes catalyzed by platinum nanoparticles dispersed in an amphiphilic resin

Osako, Takao,Torii, Kaoru,Hirata, Shuichi,Uozumi, Yasuhiro

, p. 7371 - 7377 (2017/11/09)

A chemoselective continuous-flow hydrogenation of aldehydes catalyzed by a dispersion of platinum nanoparticles in an amphiphilic polymer (ARP-Pt) has been developed. Aromatic and aliphatic aldehydes bearing various reducible functional groups, such as keto, ester, or amide groups, readily underwent flow hydrogenation in aqueous solutions within 22 s in a continuous-flow system containing ARP-Pt to give the corresponding primary benzylic or aliphatic alcohols in ≤99% yield with excellent chemoselectivity. Moreover, the long-term continuous-flow hydrogenation of benzaldehyde for 8 days was realized, and the total turnover number of the catalyst reached 997. The flow hydrogenation system provides an efficient and practical method for the chemoselective hydrogenation of aldehydes bearing reducible functional groups.

A 3, 3 - dimethyl butyl preparation method (by machine translation)

-

Paragraph 0015-0026, (2018/01/13)

The invention discloses a 3, 3 - dimethyl butyl preparation of the preparation method, characterized in that in the ethanol, 3, 3 - dimethyl butyric acid under the acid catalysis ester, then under the action of the borohydride one pot method to obtain the final product 3, 3 - dimethyl-butanol. This invention abolishes the existing literature reports of flammable and explosive reagent (such as lithium aluminum hydride) and a solvent (such as ethyl ether) reaction conditions; in addition, the invention uses the one pot method to obtain the final product, high yield, purity is good, the price of raw materials used low, source is wide, the final product cost, applied to industrial production. (by machine translation)

Vanadium-Catalyzed Oxidative Debenzylation of O-Benzyl Ethers at ppm Level

Urgoitia, Garazi,SanMartin, Raul,Herrero, María Teresa,Domínguez, Esther

, p. 3307 - 3312 (2016/10/21)

An advantageous methodology for the oxidative debenzylation of ethers has been developed. Very low amounts of a catalyst system based on vanadyl acetylacetonate and a triazole type pincer ligand allow the selective oxidative cleavage of a number of O-benzyl ethers in the presence of oxygen as the sole oxidant. The methodology tolerates a number of functional groups such as halo-, alkoxy-, or trifluoromethylarenes, alkyne, alkene, ether, and acetal units. Large-scale deprotections can be also carried out by the optimized procedure, which is amenable to enantioenriched reactants as well. (Figure presented.).

Organoborane-Catalyzed Hydrogenation of Unactivated Aldehydes with a Hantzsch Ester as a Synthetic NAD(P)H Analogue

Hamasaka, Go,Tsuji, Hiroaki,Uozumi, Yasuhiro

supporting information, p. 2037 - 2041 (2015/09/01)

We have developed a method for the hydrogenation of unactivated aldehydes, using a Hantzsch ester as a NAD(P)H analogue in the presence of an electron-deficient triarylborane as a Lewis acid catalyst. Thus, tris[3,5-bis(trifluoromethyl)phenyl]borane efficiently catalyzes the hydrogenation of aliphatic aldehydes with a Hantzsch ester in 1,4-dioxane at 100 °C to give the corresponding aliphatic primary alcohols in up to 97% yield. Aromatic aldehydes also undergo the hydrogenation, even at 25 °C, to furnish the corresponding aromatic primary alcohols in up to 100% yield.

Development of a ruthenium/Phosphite catalyst system for domino hydroformylation-reduction of olefins with carbon dioxide

Liu, Qiang,Wu, Lipeng,Fleischer, Ivana,Selent, Detlef,Franke, Robert,Jackstell, Ralf,Beller, Matthias

supporting information, p. 6888 - 6894 (2014/06/09)

An efficient domino ruthenium-catalyzed reverse water-gas-shift (RWGS)-hydroformylation-reduction reaction of olefins to alcohols is reported. Key to success is the use of specific bulky phosphite ligands and triruthenium dodecacarbonyl as the catalyst. Compared to the known ruthenium/chloride system, the new catalyst allows for a more efficient hydrohydroxymethylation of terminal and internal olefins with carbon dioxide at lower temperature. Unwanted hydrogenation of the substrate is prevented. Preliminary mechanism investigations uncovered the homogeneous nature of the active catalyst and the influence of the ligand and additive in individual steps of the reaction sequence.

The active role of NHC ligands in platinum-mediated tandem hydroboration-cross coupling reactions

Lillo, Vanesa,Mata, Jose A.,Segarra, Anna M.,Peris, Eduardo,Fernandez, Elena

, p. 2184 - 2186 (2008/02/08)

Stable N-heterocyclic platinum-carbene complexes are the first example of platinum-mediated regioselective H-B addition to vinylarenes and alkynes, allowing consecutive cross coupling reactions with the same catalytic system. The Royal Society of Chemistry.

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