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1611-57-0

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Basic Information
CAS No.: 1611-57-0
Name: TERT-OCTYL ISOCYANATE
Article Data: 10
Molecular Structure:
Molecular Structure of 1611-57-0 (TERT-OCTYL ISOCYANATE)
Formula: C9H17 N O
Molecular Weight: 155.24
Synonyms: Isocyanicacid, 1,1,3,3-tetramethylbutyl ester (6CI,7CI,8CI); 1,1,3,3-Tetramethylbutylisocyanate; 2,2,4-Trimethylpentan-4-yl isocyanate;2-Isocyanato-2,4,4-trimethylpentane; NSC 6402; tert-Octyl isocyanate
Density: 0.83g/cm3
Boiling Point: 183°Cat760mmHg
Flash Point: 62.6°C
Hazard Symbols:
Risk Codes: 10-20/21/22-36/37/38
Safety:
Hazard Codes Xn
Risk Statements 10-20/21/22-36/37/38
Safety Statements 16-23-26-36/37/39
RIDADR UN 3080 6.1/PG 2
WGK Germany 3
HazardClass 6.1
PackingGroup II
PSA: 29.43000
LogP: 2.53700
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Chemistry

Molecular Structure of 1,1,3,3-Tetramethylbutyl isocyanate (CAS No.1611-57-0):
 
Molecular Formula: C9H17NO
Molecular Weight: 155.23738
CAS No: 1611-57-0
IUPAC Name: 2-Isocyanato-2,4,4-trimethylpentane 
H bond acceptors: 2
H bond donors: 0
Freely Rotating Bonds: 3
Polar Surface Area: 29.43 Å2
Index of Refraction: 1.431
Molar Refractivity: 48.06 cm3
Molar Volume: 185.6 cm3
Surface Tension: 26 dyne/cm
Density: 0.83 g/cm3
Flash Point: 62.6 °C
Enthalpy of Vaporization: 41.93 kJ/mol
Boiling Point: 183 °C at 760 mmHg
Vapour Pressure: 0.787 mmHg at 25°C
InChI: InChI=1/C9H17NO/c1-8(2,3)6-9(4,5)10-7-11/h6H2,1-5H3
InChIKey: XOHBENIMDRFUIH-UHFFFAOYAT
Std. InChI: InChI=1S/C9H17NO/c1-8(2,3)6-9(4,5)10-7-11/h6H2,1-5H3
Std. InChIKey: XOHBENIMDRFUIH-UHFFFAOYSA-N

Safety Profile

Hazard Codes:HarmfulXn
Risk Statements:10-20/21/22-36/37/38
R10:Flammable. 
R20/21/22:Harmful by inhalation, in contact with skin and if swallowed. 
R36/37/38:Irritating to eyes, respiratory system and skin.
Safety Statements:6-23-26-36/37/39
S6:Keep under ... (there follows the name of an inert gas). 
S23:Do not breathe vapour. 
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. 
S36/37/39:Wear suitable protective clothing, gloves and eye/face protection.
RIDADR:UN 3080 6.1/PG 2
WGK Germany:3
HazardClass:6.1
PackingGroup:II

Specification

   1,1,3,3-Tetramethylbutyl isocyanate (CAS No.1611-57-0), its synonyms are Tert-octyl isocyanate ; 1,1,3,3-Tetramethylbutyl isocyanate ; 2,4,4-Ttrimethyl-2-pentyl isocyanate ; 2-Isocyanato-2,4,4-trimethylpentane