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Merck
CN

428345

1,1,3,3-Tetramethylbutyl isocyanate

98%

Synonym(s):

tert-Octyl isocyanate

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About This Item

Linear Formula:
(CH3)3CCH2C(CH3)2NCO
CAS Number:
1611-57-0
Molecular Weight:
155.24
NACRES:
NA.22
PubChem Substance ID:
24866810
UNSPSC Code:
12352100
MDL number:
MFCD00209615
Assay:
98%
Form:
liquid

Key Documents

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InChI

1S/C9H17NO/c1-8(2,3)6-9(4,5)10-7-11/h6H2,1-5H3

SMILES string

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

InChI key

XOHBENIMDRFUIH-UHFFFAOYSA-N

assay

98%

form

liquid

refractive index

n20/D 1.426 (lit.)

bp

170-172 °C (lit.)

density

0.859 g/mL at 25 °C (lit.)

functional group

amine, isocyanate

storage temp.

2-8°C

General description

1,1,3,3-Tetramethylbutyl isocyanate is a sterically hindered isocyanate. Its synthesis from tert-octylamine has been reported.

Application

1,1,3,3-Tetramethylbutyl isocyanate may be used in the synthesis of amides by Grignard reaction.

signalword

Danger

Hazard Classifications

Acute Tox. 4 Dermal - Acute Tox. 4 Inhalation - Acute Tox. 4 Oral - Eye Irrit. 2 - Flam. Liq. 3 - Resp. Sens. 1 - Skin Irrit. 2 - Skin Sens. 1 - STOT SE 3

target_organs

Respiratory system

Storage Class

3 - Flammable liquids

wgk

WGK 3

flash_point_f

118.4 °F - closed cup

flash_point_c

48 °C - closed cup

ppe

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

Regulatory Information

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Certificates of Analysis (COA)

Lot/Batch Number
77397KJV
77397KJ
04612HJ
03629HG
02908BU

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Effect of oxidized states of heteroatoms and of orthogonal. pi. systems on radical stabilities.
Luedtke AE and Timberlake JW.
The Journal of Organic Chemistry, 50(2), 268-270 (1985)
Facile Synthesis of Sterically Hindered and Electron-Deficient Secondary Amides from Isocyanates.
Schafer G, et al.
Angewandte Chemie (International Edition in English), 51(36), 9173-9175 (2012)

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