Isophorone diisocyanate supplier

Name
Isophorone diisocyanate
EINECS 223-861-6
CAS No. 4098-71-9
Article Data51
CAS DataBase
Density 1.06 g/cm³
Solubility <0.1 g/100 mL at 25 °C in water
Melting Point -60 °C
Formula C₁₂H₁₈N₂O₂
Boiling Point 286.9 °C at 760 mmHg
Molecular Weight 222.287
Flash Point 116 °C
Transport Information UN 2290
Appearance colourless or slightly yellow liquid
Safety 26-28-38-45-61
Risk Codes 23-36/37/38-42/43-51/53-22
Molecular Structure
Hazard Symbols T,N
Synonyms Isocyanicacid, methylene(3,5,5-trimethyl-3,1-cyclohexylene) ester (7CI,8CI);1,3,3-Trimethyl-1-(isocyanatomethyl)-5-isocyanatocyclohexane;1-Isocyanato-3-(isocyanatomethyl)-3,5,5-trimethylcyclohexane;3,3,5-Trimethyl-5-(isocyanatomethyl)cyclohexyl isocyanate;5-Isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane;IPDI;Isophoronediisocyanate;Z 4770;Isophorone diisocyanate;
PSA 58.86000
LogP 2.24300

Synthetic route

: 2855-13-2
3-aminomethyl-3,5,5-trimethylcyclohexylamine

: 4098-71-9
isophorone diisocyanate

Conditions

Conditions	Yield
	99.9%
With Ni-Fe-Mg-Al-0 composite metal oxide In chlorobenzene at 135℃; under 12001.2 Torr; for 2h;	85.2%
Multi-step reaction with 2 steps 1: phenol / 50 °C / Industry scale 2: 150 °C / 97.51 - 112.51 Torr / Industry scale View Scheme

: 126249-14-7
3-(phenoxycarbonylamino-methyl)-3,5,5-trimethylcyclohexyl carbamic acid phenyl ester

: 4098-71-9
isophorone diisocyanate

Conditions

Conditions	Yield
at 220℃; under 97.5098 Torr; Industry scale;	99.8%
at 150℃; Pyrolysis;	99.8%
at 150℃; under 97.5098 - 112.511 Torr; Product distribution / selectivity; Industry scale;	95%

: 75-44-5
phosgene

: 2855-13-2
3-aminomethyl-3,5,5-trimethylcyclohexylamine

: 4098-71-9
isophorone diisocyanate

Conditions

Conditions	Yield
at 300℃; under 1050.11 Torr; Product distribution / selectivity; Continuous process;	98.5%
at 310℃; under 300.03 Torr; Inert atmosphere;	98.6%
In chlorobenzene at 355 - 360℃; under 375.038 Torr; Inert atmosphere; Large scale;	97.5%

: 1-(methoxycarbonyl)amino-3-(methoxycarbonylamino)methyl-3,5,5-trimethylcyclohexane

: 4098-71-9
isophorone diisocyanate

Conditions

Conditions	Yield
With 2-chloro-1,3,2-benzodioxaborole; triethylamine In toluene 1.) reflux, 5 min, 2.) 0.5 h;	96%
1-ethyl-2,3-dimethylimidazolium tetrafluoroborate at 200 - 240℃; under 48.7549 Torr; for 1.66667h;	81%
With boron trichloride; triethylamine In benzene for 0.5h; Heating; Yield given;

: 75-44-5
phosgene

: IPDA hydrochloride

: 4098-71-9
isophorone diisocyanate

Conditions

Conditions	Yield
at 60 - 130℃; Irradiation;	95%

: 1-(n-butoxy-carbonylamino)-3,3,5-trimethyl-5-(n-butoxy carbonylamino-methyl)-cyclohexane

: 4098-71-9
isophorone diisocyanate

Conditions

Conditions	Yield
1,2-dimethyl-3-butylimidazole perchlorate at 200 - 240℃; under 48.7549 Torr; for 1.66667h;	93%
at 230℃; under 20.252 Torr; Product distribution / selectivity; falling film evaporator; Industry scale;

: 78632-23-2
3-ureidomethyl-3,5,5-trimethylcyclohexyl urea

: 4098-71-9
isophorone diisocyanate

Conditions

Conditions	Yield
at 380℃; Industry scale;	90%
Multi-step reaction with 3 steps 1: 190 °C / Industry scale 2: dibutyltin dilaurate / 260 °C / 195.02 Torr / Industry scale 3: 230 °C / 3.75 Torr / Industry scale View Scheme
Multi-step reaction with 2 steps 1: 210 °C / 150.01 Torr / Industry scale 2: 220 °C / 7.5 Torr / Industry scale View Scheme

: C28H38N2O4

: 4098-71-9
isophorone diisocyanate

Conditions

Conditions	Yield
With isocyanurate at 160 - 250℃; under 6000.6 Torr; for 200h; Inert atmosphere;	90%

: O,O'-diethyl 3,5,5-trimethylcyclohexane-1,3-dicarbamate

: 4098-71-9
isophorone diisocyanate

Conditions

Conditions	Yield
zinc(II) oxide; 1-butyl-2,3-methylimidazolium tetrafluoroborate at 200 - 240℃; under 48.7549 Torr; for 1.66667h;	86%
With boron trichloride; triethylamine In benzene for 0.5h; Heating; Yield given;

: 102-09-0
bis(phenyl) carbonate

: 2855-13-2
3-aminomethyl-3,5,5-trimethylcyclohexylamine

A: 4098-71-9
isophorone diisocyanate

B: 108-95-2
phenol

Conditions

Conditions	Yield
In diphenylether at 20 - 240℃; for 3h; Inert atmosphere;	A 86% B n/a

...Expand

: 1027096-14-5
3-((2,4-di-tert-amylphenyl)oxycarbonylamino-methyl)-3,5,5-trimethylcyclohexyl carbamic acid (2,4-di-tert-amylphenyl) ester

: 4098-71-9
isophorone diisocyanate

Conditions

Conditions	Yield
at 200℃; under 9.75098 Torr; for 11h; Product distribution / selectivity;

: 1027096-13-4
3-((3-methylbutyl)oxycarbonylamino-methyl)-3,5,5-trimethylcyclohexyl carbamic acid (3-methylbutyl) ester

: 4098-71-9
isophorone diisocyanate

Conditions

Conditions	Yield
With 2,4-di-tert-amylphenol; dibutyltin dilaurate at 220℃; under 9.75098 Torr; for 13h; Product distribution / selectivity;
With dibutyltin dilaurate at 270℃; under 97.5098 Torr; Product distribution / selectivity; Industry scale;
dibutyltin dilaurate at 170 - 270℃; under 97.5098 Torr;

: 1068656-79-0
3-((4-nonylphenyl)oxycarbonylamino-methyl)-3,5,5-trimethylcyclohexylcarbamic acid (4-nonylphenyl) ester

: 4098-71-9
isophorone diisocyanate

Conditions

Conditions	Yield
at 200℃; under 9.75098 Torr; Product distribution / selectivity;
at 220℃; under 7.50075 Torr; Industry scale;

: 3-((1-octyloxy)carbonylamidomethyl)-3,5,5-trimethylcyclohexyl carbamic acid (1-octyl) ester

: 4098-71-9
isophorone diisocyanate

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: dibutyltin dilaurate / 260 °C / 195.02 Torr / Industry scale 2: 230 °C / 3.75 Torr / Industry scale View Scheme

: 1266555-00-3
3-((p-dodecylphenyloxy)carbonylamidomethyl)-3,5,5-trimethylcyclohexyl carbamic acid (p-dodecylphenyl) ester

: 4098-71-9
isophorone diisocyanate

Conditions

Conditions	Yield
at 220℃; under 9.75098 Torr; Industry scale;
at 230℃; under 3.75038 Torr; Industry scale;

: 1266554-93-1
3-((4-(α,α-dimethylbenzyl)phenoxy)carbonylaminomethyl)-3,5,5-trimethylcyclohexyl carbamic acid (4-(α,α-dimethylbenzyl)phenyl)ester

: 4098-71-9
isophorone diisocyanate

Conditions

Conditions	Yield
at 220℃; under 11.2511 Torr; Industry scale;

: 1266554-97-5
3-((4-(1,1,3,3-tetramethylbutyl)phenoxy)carbonylamino-methyl)-3,5,5-trimethylcyclohexyl carbamic acid (4-(1,1,3,3-tetramethylbutyl)phenyl) ester

: 4098-71-9
isophorone diisocyanate

Conditions

Conditions	Yield
at 210℃; under 7.50075 Torr; Industry scale;

: 7051-17-4
N,N'-hexanediyl-di(carbamic acid (4-(2-(4-hydroxyphenyl)-2-methyl-ethyl)phenyl) ester)

: 4098-71-9
isophorone diisocyanate

Conditions

Conditions	Yield
at 250℃; under 7.50075 Torr; Industry scale;

: 1266554-86-2
3-((2,6-diisopropylphenoxy)carbonylamino-methyl)-3,5,5-trimethylcyclohexyl carbamic acid (2,6-diisopropylphenyl) ester

: 4098-71-9
isophorone diisocyanate

Conditions

Conditions	Yield
at 250℃; under 7.50075 Torr; Industry scale;

: 1267645-98-6
3-((4-chlorophenoxy)carbonylamino-methyl)-3,5,5-trimethylcyclohexyl carbamic acid (4-chlorophenyl) ester

: 4098-71-9
isophorone diisocyanate

Conditions

Conditions	Yield
at 250℃; under 7.50075 Torr; Industry scale;

: 1266554-89-5
3-((4-tert-amylphenoxy)carbonylamino-methyl)-3,5,5-trimethylcyclohexyl carbamic acid (4-tert-amylphenyl) ester

: 4098-71-9
isophorone diisocyanate

Conditions

Conditions	Yield
at 210℃; under 9.75098 Torr; Industry scale;

: 1267646-14-9
3-((4-phenylbutyloxy)carbonylamino-methyl)-3,5,5-trimethylcyclohexyl carbamic acid (4-phenylbutyl) ester

: 4098-71-9
isophorone diisocyanate

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: dibutyltin dilaurate / 250 °C / 300.03 Torr / Industry scale 2: 230 °C / 7.5 Torr / Industry scale View Scheme

: 3-(isodecyloxycarbonylamino-methyl)-3,5,5-trimethylcyclohexyl carbamic acid isodecyl ester

: 4098-71-9
isophorone diisocyanate

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: dibutyltin dilaurate / 230 °C / 150.01 Torr / Industry scale 2: 230 °C / 3.75 Torr / Industry scale View Scheme

: 439680-92-9
3-(nonyloxycarbonylamino-methyl)-3,5,5-trimethylcyclohexyl carbamic acid nonyl ester

: 4098-71-9
isophorone diisocyanate

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: dibutyltin dilaurate / 230 °C / 150.01 Torr / Industry scale 2: 220 °C / 7.5 Torr / Industry scale View Scheme

: 3-((2-phenylphenoxy)carbonylamino-methyl)-3,5,5-trimethylcyclohexyl carbamic acid (2-phenylphenyl) ester

: 4098-71-9
isophorone diisocyanate

Conditions

Conditions	Yield
at 230℃; under 7.50075 Torr; Industry scale;

: 156307-80-1
3-((2-naphthyl)carbonylamino-methyl)-3,5,5-trimethylcyclohexyl carbamic acid (2-naphthyl) ester

: 4098-71-9
isophorone diisocyanate

Conditions

Conditions	Yield
at 240℃; under 7.50075 Torr; Industry scale;

: C12H20F2N2O2

: 4098-71-9
isophorone diisocyanate

Conditions

Conditions	Yield
In chlorobenzene at 140℃; under 760.051 Torr; for 3h; Concentration;

: 78-59-1
3,5,5-Trimethylcyclohex-2-en-1-one

: 4098-71-9
isophorone diisocyanate

Conditions

Conditions	Yield
Multi-step reaction with 4 steps 1.1: sodium methylate / 0.42 h / 120 °C / 7500.75 Torr 2.1: ammonia / 60 °C / 112511 Torr / Flow reactor 3.1: potassium hydroxide; hydrogen / ethanol / 80 °C / 135014 Torr 3.2: 120 °C / 135014 Torr 4.1: chlorobenzene / 2 h / -5 - 140 °C / Large scale View Scheme
Multi-step reaction with 4 steps 1: sodium methylate / 0.42 h / 120 °C / 7500.75 Torr 2: ammonia / 60 °C / 112511 Torr / Flow reactor 3: potassium hydroxide; hydrogen / ethanol / 80 °C / 135014 Torr 4: chlorobenzene / 2 h / -5 - 140 °C / Large scale View Scheme
Multi-step reaction with 5 steps 1.1: sodium methylate / 0.42 h / 120 °C / 7500.75 Torr 2.1: ammonia / 60 °C / 112511 Torr / Flow reactor 3.1: potassium hydroxide; hydrogen / ethanol / 80 °C / 135014 Torr 3.2: 120 °C / 135014 Torr 4.1: hydrogenchloride / 1,2-dichloro-benzene / 3.25 h / 30 - 35 °C / Large scale 5.1: 60 - 130 °C / Irradiation View Scheme
Multi-step reaction with 5 steps 1: sodium methylate / 0.42 h / 120 °C / 7500.75 Torr 2: ammonia / 60 °C / 112511 Torr / Flow reactor 3: potassium hydroxide; hydrogen / ethanol / 80 °C / 135014 Torr 4: hydrogenchloride / 1,2-dichloro-benzene / 3.25 h / 30 - 35 °C / Large scale 5: 60 - 130 °C / Irradiation View Scheme

: 868-77-9
2-methyl-2-propenoic acid 2-hydroxyethyl ester

poly(dimethylsiloxane-co-diphenylsiloxane): poly(dimethylsiloxane-co-diphenylsiloxane)

: 2452-84-8
N,N-bis-(2-hydroxy-ethyl)-4-phenylazo-aniline

: 4098-71-9
isophorone diisocyanate

polysiloxane: polysiloxane

Conditions

Conditions	Yield
Stage #1: poly(dimethylsiloxane-co-diphenylsiloxane); N,N-bis-(2-hydroxy-ethyl)-4-phenylazo-aniline; isophorone diisocyanate; dibutyltin dilaurate In dichloromethane for 90h; Heating / reflux; Stage #2: 2-methyl-2-propenoic acid 2-hydroxyethyl ester; 1,1'-bi-2-naphthol In dichloromethane at 20℃; for 168h;	100%

...Expand

: 868-77-9
2-methyl-2-propenoic acid 2-hydroxyethyl ester

hydroxybutyl-terminated copolymer of dimethylsiloxane and diphenylsiloxane: hydroxybutyl-terminated copolymer of dimethylsiloxane and diphenylsiloxane

: 4098-71-9
isophorone diisocyanate

methacylate-capped prepolymer of polysiloxane containing both dimethylsiloxane and diphenylsiloxane units: methacylate-capped prepolymer of polysiloxane containing both dimethylsiloxane and diphenylsiloxane units

Conditions

Conditions	Yield
Stage #1: hydroxybutyl-terminated copolymer of dimethylsiloxane and diphenylsiloxane; isophorone diisocyanate With dibutyltin dilaurate In dichloromethane for 90h; Heating / reflux; Stage #2: 2-methyl-2-propenoic acid 2-hydroxyethyl ester With 1,1'-bi-2-naphthol In dichloromethane at 20℃; for 168h;	100%

...Expand

: 2216-51-5
(-)-menthol

: 4098-71-9
isophorone diisocyanate

: 1417339-49-1
O,O'-(1'R,2'S,5'R,1''R,2''S,5''R)-bis(5-methyl-2-isopropylcyclohexyl) 1,5,5-trimethylcyclohexan-1,3-dicarbamate

Conditions

Conditions	Yield
With MoCl2O2(dmf)2 In dichloromethane at 20℃; for 2h; Inert atmosphere;	100%

: 4098-71-9
isophorone diisocyanate

: 818-61-1
2-hydroxyethyl acrylate

: 124451-79-2
C17H26N2O5

Conditions

Conditions	Yield
With dibutyltin dilaurate; 4-methoxy-phenol at 65 - 70℃; for 2.5h; Heating;	97.9%
With dibutyltin dilaurate; 4-methoxy-phenol In acetone at 50℃; for 12h; Inert atmosphere;

: 4098-71-9
isophorone diisocyanate

: 75-65-0
tert-butyl alcohol

: 1417340-16-9
O,O'-di-tert-butyl 3,5,5-trimethylcyclohexane-1,3-dicarbamate

Conditions

Conditions	Yield
With MoCl2O2(dmf)2 In dichloromethane at 20℃; for 1h; Inert atmosphere;	97%

: 4098-71-9
isophorone diisocyanate

: 134-32-7
1-amino-naphthalene

: C31H34N4O2

Conditions

Conditions	Yield
In toluene at 100℃; for 1h;	94.1%

: 6940-45-0
5-(2-hydroxyethyl)-6-methyl-2-aminouracil

: 4098-71-9
isophorone diisocyanate

: 942139-45-9
C31H47N7O6

Conditions

Conditions	Yield
at 90℃; for 12h;	93%

: 6940-45-0
5-(2-hydroxyethyl)-6-methyl-2-aminouracil

: 4098-71-9
isophorone diisocyanate

: 709028-42-2
C31H47N7O6

Conditions

Conditions	Yield
at 90℃; for 12h; Neat (no solvent);	93%

: 4098-71-9
isophorone diisocyanate

: 107-19-7
propargyl alcohol

: 114267-39-9
di(prop-2-yn-1-yl) isophorone dicarbamate

Conditions

Conditions	Yield
With dibutyltin(II) dilaurate In toluene at 60℃; for 48h;	92%
With dibutyltin dilaurate In tetrahydrofuran at 20 - 80℃; Inert atmosphere;	90%

: 112-92-5
1-octadecanol

: 4098-71-9
isophorone diisocyanate

: 3-(octadecyloxycarbonylamino-methyl)-3,5,5-trimethylcyclohexyl carbamic acid octadecyl ester

Conditions

Conditions	Yield
With dibutyltin dilaurate In hexane for 1h; Reflux;	90%

: 4098-71-9
isophorone diisocyanate

: 6284-40-8
1-deoxy-1-(methylamino)-D-glucitol

hyperbranched poly(urea-urethane) copolymer, polycondensation, Mw 20480; monomer(s): isophorone diisocyanate; N-methyl-D-glucamine: hyperbranched poly(urea-urethane) copolymer, polycondensation, Mw 20480; monomer(s): isophorone diisocyanate; N-methyl-D-glucamine

Conditions

Conditions	Yield
In N,N-dimethyl acetamide at 80℃; for 120h;	86%

: 4098-71-9
isophorone diisocyanate

: 111-42-2
2,2'-iminobis[ethanol]

hyperbranched poly(urea-urethane) copolymer, polycondensation, degree of branching 48.5 percent, Mw 126900; monomer(s): isophorone diisocyanate; diethanolamine: hyperbranched poly(urea-urethane) copolymer, polycondensation, degree of branching 48.5 percent, Mw 126900; monomer(s): isophorone diisocyanate; diethanolamine

Conditions

Conditions	Yield
In N,N-dimethyl acetamide at 0 - 80℃; for 125h;	85%

: 4098-71-9
isophorone diisocyanate

: 115-70-8
2-ethyl-2-amino-propane-1,3-diol

hyperbranched poly(urea-urethane) copolymer, polycondensation, degree of branching 56.5 percent, Mw 21970; monomer(s): isophorone diisocyanate; 2-amino-2-ethyl-1,3-propanediol: hyperbranched poly(urea-urethane) copolymer, polycondensation, degree of branching 56.5 percent, Mw 21970; monomer(s): isophorone diisocyanate; 2-amino-2-ethyl-1,3-propanediol

Conditions

Conditions	Yield
In N,N-dimethyl acetamide at 60℃; for 150h;	85%

: 122-99-6
2-Phenoxyethanol

: 4098-71-9
isophorone diisocyanate

: C28H38N2O6

Conditions

Conditions	Yield
With dibutyltin diacetate In tetrahydrofuran at 20 - 40℃; for 4.5h;	84%

: 4098-71-9
isophorone diisocyanate

: 110-97-4
diisopropanolamine

hyperbranched poly(urea-urethane) copolymer, polycondensation, degree of branching 45.8 percent, Mw 28680; monomer(s): isophorone diisocyanate; di(2-hydroxypropyl)amine: hyperbranched poly(urea-urethane) copolymer, polycondensation, degree of branching 45.8 percent, Mw 28680; monomer(s): isophorone diisocyanate; di(2-hydroxypropyl)amine

Conditions

Conditions	Yield
In N,N-dimethyl acetamide at 80℃; for 240h;	81%

: 52559-37-2
N-hydroxyethyl-4-bromine-1,8-naphthalimide

: 4098-71-9
isophorone diisocyanate

: C25H26BrN3O5

Conditions

Conditions	Yield
With DBDTL In acetonitrile at 85℃;	80%

: 4098-71-9
isophorone diisocyanate

: 1446-61-3
leelamine

: C52H80N4O2

Conditions

Conditions	Yield
In chloroform for 3h; Reflux;	80%

: 4098-71-9
isophorone diisocyanate

: 77-86-1
2-amino-2-hydroxymethyl-1,3-propanediol

hyperbranched poly(urea-urethane) copolymer, polycondensation, degree of branching 70.5 percent, Mw 82310; monomer(s): isophorone diisocyanate; tris(hydroxymethyl)aminomethane: hyperbranched poly(urea-urethane) copolymer, polycondensation, degree of branching 70.5 percent, Mw 82310; monomer(s): isophorone diisocyanate; tris(hydroxymethyl)aminomethane

Conditions

Conditions	Yield
In N,N-dimethyl acetamide at 60℃; for 120h;	79%

: 4098-71-9
isophorone diisocyanate

: 818-61-1
2-hydroxyethyl acrylate

: C22H34N2O8

Conditions

Conditions	Yield
With dibutyltin(II) dilaurate; 2,6-di-tert-butyl-4-methyl-phenol In benzene at 70℃; for 6h;	75%
With dibutyltin dilaurate; 4-methoxy-phenol at 70 - 80℃; for 6h;
With dibutyltin dilaurate at 45 - 80℃; for 3h; Inert atmosphere;

Isophorone diisocyanate Consensus Reports

EPA Extremely Hazardous Substances List. Reported in EPA TSCA Inventory.

Isophorone diisocyanate Standards and Recommendations

OSHA PEL: TWA 0.005 ppm (skin)
ACGIH TLV: TWA 0.005 ppm (skin)
DFG MAK: 0.01 ppm (0.092 mg/m³)
NIOSH REL: (Diisocyanates) 10H TWA 0.005 ppm; CL 0.02 ppm/10M
DOT Classification: 3; Label: Flammable Liquid; DOT Class: 6.1; Label: KEEP AWAY FROM FOOD (UN 2290)

Isophorone diisocyanate Specification

The IUPAC name of Isophorone diisocyanate is 5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane. With the CAS registry number 4098-71-9 and EINECS 223-861-6, it is also named as Isophorone diamine diisocyanate. The product's category is Organics. It is colourless or slightly yellow liquid which may be sensitive to moisture and can react with all substances containing active hydrogen, such as acids, amines, water, phenols, mercaptans, amides, urea. When heated to decomposition, Isophorone diisocyanate emits toxic fumes of nitrogen oxides. So the storage environment should be well-ventilated, low-temperature and dry.

The other characteristics of Isophorone diisocyanate can be summarized as:
(1)ACD/LogP: 4.67; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.67; (4)ACD/LogD (pH 7.4): 4.67; (5)ACD/BCF (pH 5.5): 2077.62; (6)ACD/BCF (pH 7.4): 2077.62; (7)ACD/KOC (pH 5.5): 8247.27; (8)ACD/KOC (pH 7.4): 8247.27; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Index of Refraction: 1.519; (13)Molar Refractivity: 63.62 cm³; (14)Molar Volume: 209.4 cm³; (15)Polarizability: 25.22×10^-24 cm³; (16)Surface Tension: 38.3 dyne/cm; (17)Enthalpy of Vaporization: 52.6 kJ/mol; (18)Vapour Pressure: 0.00257 mmHg at 25°C; (19)Rotatable Bond Count: 3; (20)Exact Mass: 222.136828; (21)MonoIsotopic Mass: 222.136828; (22)Topological Polar Surface Area: 58.9; (23)Heavy Atom Count: 16; (24)Complexity: 352.

Preparation of Isophorone diisocyanate:
First, converting the acetone with a catalyst to produce isophorone. Secondly, reacting the isophorone with hydrogen cyanide to form isophorone nitrile. Thirdly, reacting the isophorone nitrile with ammonia, hydrogen and a catalyst, to form a mixture of isophorone diamine conformers (25/75 cis/trans). Fourthly, reacting the isophorone diamine with phosgene to form a crude mixture containing IPDI conformers (25/75 cis/trans). Finally, distilling the crude Isophorone diisocyanate to extract pure Isophorone diisocyanate.

Uses of Isophorone diisocyanate:
It is used in processing polyurethane plastics. It also can be used in enamel coatings which are resistant to abrasion and degradation from ultraviolet light. What's more, it can react with 4-nitro-7-piperazin-1-yl-benzo[1,2,5]oxadiazole to get C₃₂H₄₀N₁₂O₈. This reaction needs solvent CH₂Cl₂. The reaction time is 2 hours. The yield is 45%.

Safety information of Isophorone diisocyanate:
When you are using this chemical, please be cautious about it as the following:It is not only harmful if swallowed, but also irritating to eyes, respiratory system and skin. And it is also toxic to aquatic organisms, may cause long-term adverse effects in the aquatic environment. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. After contact with skin, wash immediately with plenty of soap-suds. What's more, in case of insufficient ventilation, wear suitable respiratory equipment. In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.) So people should avoid release it to the environment. Refer to special instructions / safety data sheets.

People can use the following data to convert to the molecule structure:
1. SMILES:O=C=N\C1CC(C\N=C=O)(CC(C1)(C)C)C
2. InChI:InChI=1/C12H18N2O2/c1-11(2)4-10(14-9-16)5-12(3,6-11)7-13-8-15/h10H,4-7H2,1-3H3
3. InChIKey:NIMLQBUJDJZYEJ-UHFFFAOYAN

The following are the toxicity data of Isophorone diisocyanate:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
cat	LD50	oral	1mL/kg (1mL/kg)		National Technical Information Service. Vol. OTS0528418,
guinea pig	LC50	inhalation	118mg/m³/1H (118mg/m³)	BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) LUNGS, THORAX, OR RESPIRATION: DYSPNEA	National Technical Information Service. Vol. OTS0543418,
mouse	LDLo	oral	2500uL/kg (2.5mL/kg)		National Technical Information Service. Vol. OTS0528418,
rat	LC50	inhalation	123mg/m³/4H (123mg/m³)		"Documentation of the Threshold Limit Values and Biological Exposure Indices," 5th ed., Cincinnati, OH, American Conference of Governmental Industrial Hygienists, Inc., 1986Vol. 5, Pg. 334(86), 1986.
rat	LD50	oral	4825mg/kg (4825mg/kg)		National Technical Information Service. Vol. OTS0530238,
rat	LDLo	skin	1mL/kg (1mL/kg)		National Technical Information Service. Vol. OTS0528418,

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