Butane,1,4-diisocyanato- supplier

Name
1,4-DIISOCYANATOBUTANE
EINECS
CAS No. 4538-37-8
Article Data24
CAS DataBase
Density 1.05 g/cm³
Solubility
Melting Point 0 °C
Formula C₆H₈N₂O₂
Boiling Point 220.5 °C at 760 mmHg
Molecular Weight 140.142
Flash Point 106.7 °C
Transport Information 2206
Appearance Clear light yellow liquid
Safety 26-27-37/39
Risk Codes 20/21/22-36/37/38
Molecular Structure
Hazard Symbols Xn
Synonyms Isocyanicacid, tetramethylene ester (6CI,7CI,8CI);1,4-Butanediol diisocyanate;1,4-Diisocyanatobutane;1,4-Tetramethylenediisocyanate;Butane1,4-diisocyanate;Butylenediisocyanate;NSC 510650;Tetramethylenediisocyanate;Tetramethylene isocyanate;
PSA 58.86000
LogP 0.43820

Synthetic route

: 102016-85-3
1,4-butamethylene-bis(phenyl carbamate)

A: 4538-37-8
1,4-diisocyanatobutane

B: 108-95-2
phenol

Conditions

Conditions	Yield
In diphenylether at 240℃; for 2h; Inert atmosphere;	A 58% B n/a

: 111-50-2
Adipic acid dichloride

: 4538-37-8
1,4-diisocyanatobutane

Conditions

Conditions	Yield
Stage #1: Adipic acid dichloride With sodium azide In water; acetone Stage #2: In cyclohexane Curtius Rearrangement; Heating; Further stages.;	57%

: 24230-70-4
N,N'-diacetoxy-adipamide

: 4538-37-8
1,4-diisocyanatobutane

Conditions

Conditions	Yield
at 200℃; for 0.5h; Lossen Rearrangement;	2%

: 25021-15-2
adipic diazide

: 4538-37-8
1,4-diisocyanatobutane

Conditions

Conditions	Yield
With benzene

: 75-44-5
phosgene

: 110-60-1
1,4-diaminobutane

: 4538-37-8
1,4-diisocyanatobutane

: 15719-64-9, 15719-76-3, 97762-63-5
methylammonium carbonate

: 110-60-1
1,4-diaminobutane

: 4538-37-8
1,4-diisocyanatobutane

Conditions

Conditions	Yield
With 1,2-dichloro-benzene Behandeln mit Phosgen;
With 1,2-dichloro-benzene Behandeln mit Phosgen;

: 50326-52-8
NN'-diformyl-1,4-diaminobutane

: 4538-37-8
1,4-diisocyanatobutane

Conditions

Conditions	Yield
With bromine In benzene

: 75-44-5
phosgene

: 110-60-1
1,4-diaminobutane

A: 4538-37-8
1,4-diisocyanatobutane

B pyrrolidine-carboxylic acid-(1)-chloride: pyrrolidine-carboxylic acid-(1)-chloride

...Expand

: 75-44-5
phosgene

1.4-diamino-butane dihydrochloride: 1.4-diamino-butane dihydrochloride

: 4538-37-8
1,4-diisocyanatobutane

Conditions

Conditions	Yield
With 1,2-dichloro-benzene at 160 - 180℃;

: 110-56-5
1,4-dichlorobutane

sodium cyanate: sodium cyanate

: 4538-37-8
1,4-diisocyanatobutane

Conditions

Conditions	Yield
With N,N-dimethyl-formamide

: 1071-93-8
adipic acid dihydrazide

: 4538-37-8
1,4-diisocyanatobutane

Conditions

Conditions	Yield
Stage #1: adipic acid dihydrazide With hydrogenchloride; sodium nitrite In water at 0 - 8℃; Curtius Rearrangement; Stage #2: In benzene at 64℃;

: 32315-10-9
bis(trichloromethyl) carbonate

: 110-60-1
1,4-diaminobutane

: 4538-37-8
1,4-diisocyanatobutane

Conditions

Conditions	Yield
With triethylamine In tetrahydrofuran at 0 - 30℃; for 1.5h; Inert atmosphere;

: 4538-37-8
1,4-diisocyanatobutane

: 10523-68-9
adamantan-2-amine hydrochloride

: 1607795-42-5
1,4-(tetramthylene)bis[(adamant-2-yl)urea]

Conditions

Conditions	Yield
With triethylamine In N,N-dimethyl-formamide at 0 - 25℃; for 12h; Inert atmosphere;	99%

: 4538-37-8
1,4-diisocyanatobutane

: 768-94-5
1-Adamantanamine

: 1607795-35-6
1,1'-(butane-1,4-diyl)bis[3-(adamantan-1-yl)urea]

Conditions

Conditions	Yield
In N,N-dimethyl-formamide at 15 - 25℃; for 6h;	99%

: 4538-37-8
1,4-diisocyanatobutane

: 5432-46-2, 10034-19-2, 10034-20-5, 34948-62-4, 110253-00-4
1,3,4,6-tetra-O-acetyl-D-glucosamine hydrochloride

: 1,4-bis<3-(1,3,4,6-tetra-O-acetyl-2-deoxy-β-D-glucopyranos-2-yl)ureido>butane

Conditions

Conditions	Yield
With water; calcium carbonate In dichloromethane Ambient temperature;	98%

: 4538-37-8
1,4-diisocyanatobutane

: 665-66-7
amantadine hydrochloride

: 1607795-35-6
1,1'-(butane-1,4-diyl)bis[3-(adamantan-1-yl)urea]

Conditions

Conditions	Yield
With triethylamine In N,N-dimethyl-formamide at 0 - 25℃; for 12h; Inert atmosphere;	98%
With triethylamine In N,N-dimethyl-formamide at 0 - 25℃; for 12h; Inert atmosphere;

: 4538-37-8
1,4-diisocyanatobutane

: 66183-71-9
ethyl 2-oxopyrrolidine-5-carboxylate

: ethyl 1-({[4-({[2-(ethoxycarbonyl)-5-oxopyrrolidin-1-yl]carbonyl}amino)butyl]amino}carbonyl)-5-oxopyrrolidine-2-carboxylate

Conditions

Conditions	Yield
With sodium hydride In diethyl ether at 20℃; for 1h;	97%

: 4538-37-8
1,4-diisocyanatobutane

: 13392-28-4, 117857-51-9, 117857-52-0, 129277-01-6
rimantadine

: 1607795-36-7
1,1'-(butane-1,4-diyl)bis{3-[1-(adamantan-1-yl)ethyl]urea}

Conditions

Conditions	Yield
In N,N-dimethyl-formamide at 15 - 25℃; for 6h;	97%

: 4538-37-8
1,4-diisocyanatobutane

: 779989-20-7
1-(adamantan-1-yl)-2-aminobutane

: 1,1'-(butane-1,4-diyl)bis{-3-[1-(adamantan-1-yl)butane-2-yl]urea}

Conditions

Conditions	Yield
In N,N-dimethyl-formamide at 15 - 25℃; for 6h;	97%

: 4538-37-8
1,4-diisocyanatobutane

: 21624-07-7
3-(adamantan-1-yloxy)propan-1-amine

: 1,1'-(butane-1,4-diyl)bis{3-[3-(adamantan-1-yloxy)propyl]urea}

Conditions

Conditions	Yield
With triethylamine In N,N-dimethyl-formamide at 20℃; for 12h;	97%

: 4538-37-8
1,4-diisocyanatobutane

: 1501-84-4, 33122-80-4, 33122-81-5, 33298-76-9
rimantadine hydrochloride

: 1607795-36-7
1,1'-(butane-1,4-diyl)bis{3-[1-(adamantan-1-yl)ethyl]urea}

Conditions

Conditions	Yield
With triethylamine In N,N-dimethyl-formamide at 0 - 25℃; for 12h; Inert atmosphere;	96%
With triethylamine In N,N-dimethyl-formamide at 0 - 25℃; for 12h; Inert atmosphere;

: 4538-37-8
1,4-diisocyanatobutane

: 1607795-44-7
with 1-(adamant-1-yl)butan-2-amine hydrochloride

: 1607795-37-8
1,4-(tetramethylene)bis{[(adamant-1-yl)sec-butyl-1]urea}

Conditions

Conditions	Yield
With triethylamine In N,N-dimethyl-formamide at 0 - 25℃; for 12h; Inert atmosphere;	96%

: 4538-37-8
1,4-diisocyanatobutane

: 210907-84-9
3-aminophenylboronic acid pinacolate

: 1,1'-(butane-1,4-diyl)bis(3-(3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)urea)

Conditions

Conditions	Yield
With triethylamine In tetrahydrofuran at 60℃; for 2h;	95%

: 4538-37-8
1,4-diisocyanatobutane

: 2-aminobicyclo[2.2.1]heptane hydrochloride

: 1,1'-(butane-1,4-diyl)bis(3-(bicyclo[2.2.1]heptan-2-yl)urea)

Conditions

Conditions	Yield
With triethylamine In N,N-dimethyl-formamide at 20℃; for 12h;	95%

: 4538-37-8
1,4-diisocyanatobutane

: 822-98-0
Norbornylamine

: 1,1'-(butane-1,4-diyl)bis(3-(bicyclo[2.2.1]heptan-2-yl)urea)

Conditions

Conditions	Yield
With triethylamine In N,N-dimethyl-formamide at 0 - 20℃; for 8h;	95%

: 4538-37-8
1,4-diisocyanatobutane

: DL-(±)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-amine hydrochloride

: 1,1'-(butane-1,4-diyl)bis(3-(1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl)urea)

Conditions

Conditions	Yield
With triethylamine In N,N-dimethyl-formamide at 20℃; for 12h;	94%

: 4538-37-8
1,4-diisocyanatobutane

: 4481-88-3
bornylamine

: 1,1'-(butane-1,4-diyl)bis(3-(1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl)urea)

Conditions

Conditions	Yield
With triethylamine In N,N-dimethyl-formamide at 0 - 20℃; for 8h;	94%

: 4538-37-8
1,4-diisocyanatobutane

: 80860-07-7
7-diethylamino-2-imino-2H-1-benzopyran-3-carbonitrile

: 1209400-38-3
1,1'-(butane-1,4-diyl)bis{3-[3-cyano-7-(diethylamino)-2H-chromen-2-ylidene]urea}

Conditions

Conditions	Yield
In chloroform at 0 - 20℃;	88%

: 4538-37-8
1,4-diisocyanatobutane

: 246018-53-1
4,6-diisopropyl-1,3-bis[methylene-(N'-2-aminophenylureylene)]-m-xylene

: C34H44N8O4

Conditions

Conditions	Yield
In N,N-dimethyl-formamide Cycloaddition;	85%

: 629-11-8
1,6-hexanediol

: 4538-37-8
1,4-diisocyanatobutane

: C18H30N4O6

Conditions

Conditions	Yield
With dibutyltin dilaurate In diethyl ether at 0 - 20℃; for 4h; Inert atmosphere; Schlenk technique;	85%

: 173998-77-1
N-(tert-butyloxycarbonyl)-S-methylisothiourea

: 4538-37-8
1,4-diisocyanatobutane

: N1,N4-bis{[(tert-butoxycarbonylamino)(methylsulfanyl)methylene]aminocarbonyl}butane-1,4-diamine

Conditions

Conditions	Yield
With triethylamine In dichloromethane at 20℃; for 2.5h;	83%

: 4538-37-8
1,4-diisocyanatobutane

: 102613-59-2
5-Diazoimidazole-4-carboxamide

: C14H14N12O4

Conditions

Conditions	Yield
In dimethyl sulfoxide at 25℃; for 12h;	82%

: 4538-37-8
1,4-diisocyanatobutane

: 57260-73-8
N-BOC-1,2-diaminoethane

: di-tert-butyl (4,11-dioxo-3,5,10,12-tetraazatetradecane-1,14-diyl)biscarbamate

Conditions

Conditions	Yield
In chloroform at 20℃; for 1h;	82%

: 4538-37-8
1,4-diisocyanatobutane

: 2,3,4,5,6-Penta-O-acetyl-1-amino-1-deoxy-D-glucitol hydrochloride

: C38H58N4O22

Conditions

Conditions	Yield
With N-ethyl-N,N-diisopropylamine In dichloromethane for 12h;	81%

: 4538-37-8
1,4-diisocyanatobutane

: 2491-20-5
L-alanine methyl ester hydrochloride

: 1535206-13-3
methyl (2S)-2-[[4-[[[(1S)-2-methoxy-1-methyl-2-oxo-ethyl]carbamoyl]amino]butylcarbamoyl]amino]propanoate

Conditions

Conditions	Yield
With triethylamine In chloroform at 70℃; for 1h;	81%

: 4538-37-8
1,4-diisocyanatobutane

: 109792-60-1
tert-butyl (12-aminododecyl)carbamate

: C40H80N6O6

Conditions

Conditions	Yield
With N-ethyl-N,N-diisopropylamine In chloroform at 20℃; for 3h; Inert atmosphere;	80%

: 617-89-0
furan-2-ylmethanamine

: 4538-37-8
1,4-diisocyanatobutane

: 1,1'-(butane-1,4-diyl)bis(3-(furan-2-ylmethyl)urea)

Conditions

Conditions	Yield
With triethylamine In N,N-dimethyl-formamide at 0 - 20℃; for 8h;	80%

: 4538-37-8
1,4-diisocyanatobutane

: 929-06-6
2-(2-Aminoethoxy)ethanol

: 1-[2-(2-hydroxy-ethoxy)-ethyl]-3-(4-{3-[2-(2-hydroxy-ethoxy)-ethyl]-ureido}-butyl)-urea

Conditions

Conditions	Yield
In 1,4-dioxane Ambient temperature;	76%

: 4538-37-8
1,4-diisocyanatobutane

: 5680-79-5
glycine ethyl ester hydrochloride

: 1535206-12-2
methyl 2-[[4-[[(2-methoxy-2-oxo-ethyl)carbamoyl]amino]butylcarbamoyl]amino]acetate

Conditions

Conditions	Yield
With triethylamine In chloroform at 70℃; for 18h;	76%

: 4538-37-8
1,4-diisocyanatobutane

: 134179-38-7
2-(2-(2-(2-azidoethoxy)ethoxy)ethoxy)ethylamine

: 1,1'-butane-1,4-diylbis[3-(2-{2-[2-(2-azidoethoxy)ethoxy]ethoxy}ethyl)urea]

Conditions

Conditions	Yield
With triethylamine In chloroform at 20℃; for 0.166667h; Cooling with ice;	76%

: 111-26-2
hexan-1-amine

: 4538-37-8
1,4-diisocyanatobutane

: 108-95-2
phenol

: phenyl (4-(3-hexylureido)butyl)carbamate

Conditions

Conditions	Yield
Stage #1: 1,4-diisocyanatobutane; phenol With N-ethyl-N,N-diisopropylamine In dichloromethane at 20℃; for 1h; Stage #2: hexan-1-amine In dichloromethane for 0.5h;	75%

...Expand

Butane,1,4-diisocyanato- Specification

The CAS register number of Butane,1,4-diisocyanato- is 4538-37-8. It also can be called as Butylenediisocyanate and the IUPAC name about this chemical is 1,4-diisocyanatobutane. The molecular formula about this chemical is C₆H₈N₂O₂ and the molecular weight is 140.14.

Physical properties about Butane,1,4-diisocyanato- are: (1)ACD/LogP: 2.27; (2)ACD/LogD (pH 5.5): 2.27; (3)ACD/LogD (pH 7.4): 2.27; (4)ACD/BCF (pH 5.5): 31.25; (5)ACD/BCF (pH 7.4): 31.25; (6)ACD/KOC (pH 5.5): 408.93; (7)ACD/KOC (pH 7.4): 408.93; (8)#H bond acceptors: 4; (9)#Freely Rotating Bonds: 5; (10)Polar Surface Area: 58.86 Å²; (11)Index of Refraction: 1.483; (12)Molar Refractivity: 38 cm³; (13)Molar Volume: 132.9 cm³; (14)Polarizability: 15.06x10^-24cm³; (15)Surface Tension: 41.2 dyne/cm; (16)Density: 1.05 g/cm³; (17)Flash Point: 106.7 °C; (18)Enthalpy of Vaporization: 45.69 kJ/mol; (19)Boiling Point: 220.5 °C at 760 mmHg; (20)Vapour Pressure: 0.113 mmHg at 25 °C.

Uses of Butane,1,4-diisocyanato-: it can be used to produce C₁₄H₁₄N₁₂O₄ with 3-Diazopyrazol-4-carboxamid. This reaction will need solvent of dimethylsulfoxide. The reaction time is 12 hours with reaction temperature of 25 °C. The yield is about 82%.

Butane,1,4-diisocyanato- can be used to produce C14H14N12O4 with 3-Diazopyrazol-4-carboxamid.

When you are using this chemical, please be cautious about it as the following:
This chemical is harmful by inhalation, in contact with skin and if swallowed. It may cause damage to health. It is irritating to eyes, respiratory system and skin. If you want to use this chemical, wear suitable gloves and eye/face protection. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. If it stains your clothing, take off immediately all contaminated clothing. If you want to store it, you should keep the container tightly sealed in dry, cool places with protection gas of N₂. It can reacts with strong oxidizing agents and ethyl alcohol.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C=N/CCCC/N=C=O
(2)InChI: InChI=1/C6H8N2O2/c9-5-7-3-1-2-4-8-6-10/h1-4H2
(3)InChIKey: OVBFMUAFNIIQAL-UHFFFAOYAR
(4)Std. InChI: InChI=1S/C6H8N2O2/c9-5-7-3-1-2-4-8-6-10/h1-4H2
(5)Std. InChIKey: OVBFMUAFNIIQAL-UHFFFAOYSA-N

Product Name

1,4-DIISOCYANATOBUTANE

Synthetic route

Butane,1,4-diisocyanato- Specification

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