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Basic Information

Molecular Structure:
CAS No.:	123-72-8
Name:	Butyraldehyde
Article Data:	1035

Formula:	C₄H₈O
Molecular Weight:	72.1069
Synonyms:	Butyraldehyde(8CI);Butal;Butaldehyde;Butanaldehyde;Butyl aldehyde;Butyral;Butyricaldehyde;Butyrylaldehyde;NSC 62779;n-Butanal;n-Butyl aldehyde;n-Butyraldehyde;n-Butyric aldehyde;Butanal;
EINECS:	204-646-6
Density:	0.784 g/cm³
Melting Point:	-96 °C
Boiling Point:	77.6 °C at 760 mmHg
Flash Point:	12°F
Solubility:	water: 7.1 g/100 mL (25 °C)
Appearance:	colourless liquid with a very unpleasant smell
Hazard Symbols:	F
Risk Codes:	11
Safety:	9-29-33
Transport Information:	UN 1129 3/PG 2
PSA:	17.07000
LogP:	0.98540

Synthetic route

: 71-36-3
butan-1-ol

: 123-72-8
butyraldehyde

Conditions

Conditions	Yield
With oxidase In water at 40℃; for 1.5h; Reformatsky Reaction; Enzymatic reaction;	100%
With tetramethylammonium monofluorochromate(VI) In dichloromethane at 20℃; for 2h;	98%
With DIQCC In dichloromethane at 20℃; for 0.5h;	98%

: 123-73-9
trans-Crotonaldehyde

: 123-72-8
butyraldehyde

Conditions

Conditions	Yield
palladium on charcoal In hexane	100%
With sodium tetrahydroborate; nickel dichloride In methanol; water at 20℃; for 0.25h;	75%
With hydrogen; aluminum oxide; titanium-palladium at 100℃;

: 109-74-0
propyl cyanide

: 123-72-8
butyraldehyde

Conditions

Conditions	Yield
With potassium carbonate In water; dimethyl sulfoxide at 60℃; for 8h; High pressure; Green chemistry;	99.9%
Stage #1: propyl cyanide With diisobutylaluminium hydride In toluene at -20℃; for 0.222222h; Flow reactor; Stage #2: With water; sodium L-tartrate In toluene at 0℃; chemoselective reaction;	64%
With Diisobutylaluminium hydride(1 M solution in tetrahydrofuran, 4.9 mL, 4.9 mmol) In dichloromethane at -78℃; for 1h;

: 123-73-9
crotonaldehyde

: 123-72-8
butyraldehyde

Conditions

Conditions	Yield
With hydrogen In 1,4-dioxane at 20℃; for 12h;	99%
With hydrogen; potassium carbonate In acetone at 20℃; under 760.051 Torr; for 0.25h; Concentration; Reagent/catalyst; chemoselective reaction;	99%
With ammonium formate; PdMCM-41 In methanol at 69.84℃; for 1.5h;	88%

: 187737-37-7
propene

: 201230-82-2
carbon monoxide

: 123-72-8
butyraldehyde

Conditions

Conditions	Yield
With tributylphosphine; hydrogen; cobalt(II) acetate In methanol at 85℃; under 63755.1 Torr; for 30h; Irradiation;	99%
With tributylphosphine; hydrogen; cobalt(II) acetate In methanol at 85℃; under 63755.1 Torr; for 30h; Product distribution; Irradiation; other educt and product, different catalysts, temperatures times pressures with and without irradiation;	99%
With hydrogen; 2,7-bis(SO3Na)-4,5-bis(PPh2)-9,9-Me2-xanthene Rh complex at 100℃; under 9075.91 Torr; for 0.00472222h;	95.6%

: 21303-03-7
butyric acid Li-salt

: 123-72-8
butyraldehyde

Conditions

Conditions	Yield
With 9-borabicyclo[3.3.1]nonane dimer In tetrahydrofuran for 1h; Ambient temperature;	97%

: 111-92-2
dibutylamine

: 123-72-8
butyraldehyde

Conditions

Conditions	Yield
With tert.-butylhydroperoxide In methanol; decane at 60℃; for 2.75h;	96%
With zinc dichromate trihydrate at 20℃; grinding; neat (no solvent); chemoselective reaction;	92%
With dipotassium peroxodisulfate; sodium carbonate In water for 0.333333h; Rate constant; Irradiation; pH: 11.5, rate constant (k M-1s-1);

: 29949-17-5
1,1-diacetoxybutane

: 123-72-8
butyraldehyde

Conditions

Conditions	Yield
With 2,6-dicarboxypyridinium chlorochromate In acetonitrile at 20℃; for 0.25h;	95%
With N-Bromosuccinimide; water; silica gel at 20℃; for 0.0666667h; neat (no solvent); chemoselective reaction;	94%
With cellulose sulfonic acid In acetonitrile at 50℃; for 0.5h;	87%

: 10424-98-3
butanal N,N-dimethylhydrazone

: 123-72-8
butyraldehyde

Conditions

Conditions	Yield
With iron(II) sulfate In chloroform at 20℃; for 0.75h; Hydrolysis;	95%

: 123-73-9
trans-Crotonaldehyde

A: 123-72-8
butyraldehyde

B: 71-36-3
butan-1-ol

Conditions

Conditions	Yield
With (acetylacetonato)dicarbonylrhodium (l); hydrogen In water; toluene at 60℃; under 37503.8 Torr; for 22h; chemoselective reaction;	A 94% B 6%
With bis(1,5-cyclooctadiene)diiridium(I) dichloride; hydrogen In water; toluene at 60℃; under 37503.8 Torr; for 22h; chemoselective reaction;

Raw Materials

156-54-7

760-78-1

334-48-5

Downstream Products

30458-34-5

94-32-6

496-77-5

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Specification

The Butanal, with the CAS registry number 123-72-8 and EINECS registry number 204-646-6, is the aldehyde derivative of butane. It is a colourless flammable liquid with an acrid smell, and miscible with most organic solvents. The molecular formula of this chemical is C₄H₈O.

The physical properties of Butanal are as followings: (1)ACD/LogP: 0.91; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.91; (4)ACD/LogD (pH 7.4): 0.91; (5)ACD/BCF (pH 5.5): 2.88; (6)ACD/BCF (pH 7.4): 2.88; (7)ACD/KOC (pH 5.5): 74.13; (8)ACD/KOC (pH 7.4): 74.13; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 17.07 Å²; (13)Index of Refraction: 1.369; (14)Molar Refractivity: 20.76 cm³; (15)Molar Volume: 91.8 cm³; (16)Polarizability: 8.23×10^-24cm³; (17)Surface Tension: 22.5 dyne/cm; (18)Density: 0.784 g/cm³; (19)Enthalpy of Vaporization: 31.86 kJ/mol; (20)Boiling Point: 77.6 °C at 760 mmHg; (21)Vapour Pressure: 96 mmHg at 25°C.

Preparation of Butanal: It can be prepared by the catalytic dehydrogenation of n-butanol. And at one time, it was produced industrially by the catalytic hydrogenation of crotonaldehyde, which is derived from acetaldehyde. It is produced almost exclusively by the hydroformylation of propylene
CH₃CH=CH₂ + H₂ + CO → CH₃CH₂CH₂CHO

Uses of Butanal: It is an important intermediate used in plasticizers, synthetic resins, rubber accelerators and pesticides. It is also a kind of important chemical raw material which is used for the preparation of flavor & aromas.

You should be cautious while dealing with this chemical. It is a kind of highly flammable chemical. Therefore, you had better take the following instructions: Keep container in a well-ventilated place; Do not keep the container sealed; Take precautionary measures against static discharges.

You can still convert the following datas into molecular structure:
(1)SMILES: O=CCCC
(2)InChI: InChI=1/C4H8O/c1-2-3-4-5/h4H,2-3H2,1H3
(3)InChIKey: ZTQSAGDEMFDKMZ-UHFFFAOYAZ

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mammal (species unspecified)	LC50	inhalation	38gm/m³ (38000mg/m³)		Gigiena i Sanitariya. For English translation, see HYSAAV. Vol. 51(5), Pg. 61, 1986.
mouse	LC50	inhalation	44610mg/m³/2H (44610mg/m³)		"Toxicometric Parameters of Industrial Toxic Chemicals Under Single Exposure," Izmerov, N.F., et al., Moscow, Centre of International Projects, GKNT, 1982Vol. -, Pg. 30, 1982.
mouse	LD50	intraperitoneal	1140mg/kg (1140mg/kg)		Food and Cosmetics Toxicology. Vol. 17, Pg. 731, 1979.
mouse	LD50	subcutaneous	2700mg/kg (2700mg/kg)	BEHAVIORAL: GENERAL ANESTHETIC KIDNEY, URETER, AND BLADDER: HEMATURIA	Acta Pharmacologica et Toxicologica. Vol. 6, Pg. 299, 1950.
rabbit	LD50	skin	3560uL/kg (3.56mL/kg)		Union Carbide Data Sheet. Vol. 7/20/1965,
rat	LCLo	inhalation	8000ppm/4H (8000ppm)		National Technical Information Service. Vol. OTS0516688,
rat	LD50	intraperitoneal	800mg/kg (800mg/kg)		Food and Cosmetics Toxicology. Vol. 17, Pg. 731, 1979.
rat	LD50	oral	2490mg/kg (2490mg/kg)		National Technical Information Service. Vol. OTS0516688,
rat	LD50	subcutaneous	10gm/kg (10000mg/kg)	BEHAVIORAL: GENERAL ANESTHETIC	Acta Pharmacologica et Toxicologica. Vol. 6, Pg. 299, 1950.