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Merck
CN

55624

3-Hydroxy-3-methylbutyronitrile

≥97.0% (GC)

Synonym(s):

β-Hydroxyisovaleronitrile

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About This Item

Linear Formula:
HOC(CH3)2CH2CN
CAS Number:
13635-04-6
Molecular Weight:
99.13
UNSPSC Code:
12352100
NACRES:
NA.22
PubChem Substance ID:
57651542
MDL number:
MFCD00043123
Beilstein/REAXYS Number:
1738209
Assay:
≥97.0% (GC)

Key Documents

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InChI

1S/C5H9NO/c1-5(2,7)3-4-6/h7H,3H2,1-2H3

SMILES string

CC(C)(O)CC#N

InChI key

CWPMDJFBWQJRGT-UHFFFAOYSA-N

assay

≥97.0% (GC)

refractive index

n20/D 1.430

bp

114-116 °C/30 mmHg (lit.)

density

0.959 g/mL at 20 °C (lit.)

functional group

hydroxyl, nitrile

storage temp.

2-8°C

Quality Level

100

Related Categories

General description

3-Hydroxy-3-methylbutyronitrile is a β-hydroxynitrile. It undergoes thermal degradation in gas phase via a six-membered cyclic transition state. 3-Hydroxy-3-methylbutyronitrile can be synthesized from 2-hydroxy-2-methyl-1-bromopropane.

Application

3-Hydroxy-3-methylbutyronitrile may be used to synthesize 1,1-dimethylcyanoethyl bromoacetate.

pictograms

Exclamation mark
GHS07

signalword

Warning

Hazard Classifications

Acute Tox. 4 Inhalation - Acute Tox. 4 Oral

Storage Class

6.1C - Combustible acute toxic Cat.3 / toxic compounds or compounds which causing chronic effects

wgk

WGK 3

flash_point_f

206.6 °F - closed cup

flash_point_c

97 °C - closed cup

ppe

Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter

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Certificates of Analysis (COA)

Lot/Batch Number
BCCJ6989
BCBZ4270
BCBR8259V
1429583
BCBH0689V

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Elimination kinetics of β-hydroxynitriles in the gas phase.
Chuchani G, et al.
Journal of Physical Organic Chemistry, 12, 19-23 (1999)
Theoretical study of the thermolysis reaction of β-hydroxynitriles in the gas phase.
Chamorro E, et al.
International Journal of Quantum Chemistry, 91(5), 618-625 (2003)
Douglas J Dellinger et al.
Journal of the American Chemical Society, 125(4), 940-950 (2003-01-23)
Phosphonoacetate and thiophosphonoacetate oligodeoxynucleotides were prepared via a solid-phase synthesis strategy. Under Reformatsky reaction conditions, novel esterified acetic acid phosphinodiamidites were synthesized and condensed with appropriately protected 5'-O-(4, 4'-dimethoxytrityl)-2'-deoxynucleosides to yield 3'-O-phosphinoamidite reactive monomers. These synthons when activated with tetrazole

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