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Dokumente

303666

2-Butinsäure

Name: 2-Butinsäure
Brand: ALDRICH

98%

Synonym(e):

Tetrolsäure

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About This Item

Lineare Formel:

CH₃C≡CCO₂H

CAS-Nummer:

590-93-2

Molekulargewicht:

84.07

EG-Nummer:

209-695-7

MDL-Nummer:

MFCD00004363

UNSPSC-Code:

12352100

PubChem Substanz-ID:

24858137

NACRES:

NA.22

Assay

98%

Form

solid

mp (Schmelzpunkt)

78-80 °C (lit.)

SMILES String

CC#CC(O)=O

InChI

1S/C4H4O2/c1-2-3-4(5)6/h1H3,(H,5,6)

InChIKey

LUEHNHVFDCZTGL-UHFFFAOYSA-N

Allgemeine Beschreibung

The rotational spectrum of 2-butynoic acid was measured by pulsed supersonic-jet Fourier transform microwave spectroscopy.

Anwendung

Synthon employed in a variety of reactions, including cycloacylation of phenols to flavones and chromones, and cyclization to γ-butyrolactones.

Piktogramme

GHS05

Signalwort

Danger

H-Sätze

H314

P-Sätze

P260 - P280 - P303 + P361 + P353 - P304 + P340 + P310 - P305 + P351 + P338 - P363

Gefahreneinstufungen

Eye Dam. 1 - Skin Corr. 1B

Lagerklassenschlüssel

8A - Combustible corrosive hazardous materials

WGK

WGK 3

Persönliche Schutzausrüstung

Eyeshields, Faceshields, Gloves, type P3 (EN 143) respirator cartridges

Analysenzertifikate (COA)

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Almost free methyl top internal rotation: Rotational spectrum of 2-butynoic acid.

Ilyushin V, et al.

Journal of Molecular Spectroscopy, 267(1), 186-190 (2011)

gamma.-Alkylation of 2-butynoic acid. Route to controlled prenol homologation.

Pitzele BS, et al.

The Journal of Organic Chemistry, 40(2), 269-270 (1975)

Computational study of solvent effects on the molecular self-assembly of tetrolic acid in solution and implications for the polymorph formed from crystallization.

Jie Chen et al.

The journal of physical chemistry. B, 112(26), 7794-7802 (2008-06-06)

The solution behavior of a model compound, tetrolic acid (TTA), is studied via molecular dynamics simulations in four organic solvents. The results suggest that strong interactions between TTA and solvent molecules (ethanol or dioxane) prevent the formation of carboxylic acid

Linking solution chemistry to crystal nucleation: the case of tetrolic acid.

S Parveen et al.

Chemical communications (Cambridge, England), (12)(12), 1531-1533 (2005-03-17)

The application of FTIR spectroscopy to concentrated solutions of tetrolic acid shows, for the first time, a direct relationship between molecular self association in solution and H-bonded motifs in the subsequently crystallised solid phases.

Biological assessments of experimental cavity cleansers: correlation between in vitro and in vivo studies.

I A Mjör et al.

Journal of dental research, 61(8), 967-972 (1982-08-01)

Adhesive bonding of resins to dentin surfaces requires the removal of the layer of debris caused by the cutting. Certain isotonic acidic solutions can do this rapidly. Five solutions were evaluated using cell cultures and pulp studies in monkeys. At

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