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123-05-7

Basic Information
CAS No.: 123-05-7
Name: 2-ETHYLHEXANAL
Article Data: 151
Molecular Structure:
Molecular Structure of 123-05-7 (2-ETHYLHEXANAL)
Formula: C8H16 O
Molecular Weight: 128.214
Synonyms: Caproaldehyde,a-ethyl- (3CI); (?à)-2-Ethylhexanal;2-Ethylcaproaldehyde; 2-Ethylhexaldehyde; 2-Ethylhexanal; 2-Ethylhexylaldehyde;3-Formylheptane; Butylethylacetaldehyde; Ethylbutylacetaldehyde; NSC 42871; a-Ethylcaproaldehyde; a-Ethylhexanal
EINECS: 204-596-5
Density: 0.809 g/cm3
Melting Point: -60 C
Boiling Point: 163 °C at 760 mmHg
Flash Point: 50 C
Solubility: slightly soluble
Appearance: clear liquid
Hazard Symbols: 3 (Packing group:III)
Risk Codes: 10-36/37/38
Safety: Moderately toxic by ingestion and intraperitoneal routes. Mildly toxic by inhalation and skin contact. An eye and severe skin irritant. See also ALDEHYDES. Dangerous fire hazard; spontaneously flammable in air. To fight fire, use foam, CO2, dry chemical, water spray, mist, fog. Incompatible with oxidizing materials. When heated to decomposition it emits acrid and irritating fumes.
Transport Information: 160kgs
PSA: 17.07000
LogP: 2.40170
Synthetic route
104-76-7

2-Ethylhexyl alcohol

123-05-7

d,l-2-ethylhexanal

Conditions
ConditionsYield
With dihydrogen peroxide In water at 65℃; for 4.5h; Catalytic behavior; Green chemistry; chemoselective reaction;96%
With (NH4)4[CuMo6O18(OH)6]·5H2O; oxygen; sodium sulfite In water; acetonitrile at 60℃; under 760.051 Torr; for 8h;95%
With hydrogenchloride; 2,2,6,6-Tetramethyl-1-piperidinyloxy free radical; sodium nitrite In dichloromethane; water at 20℃; under 760.051 Torr; for 16h; in air;94%
645-62-5

2-ethylhexenal

123-05-7

d,l-2-ethylhexanal

Conditions
ConditionsYield
With palladium on activated charcoal; hydrogen at 20 - 110℃; under 14997.7 Torr; Pressure; Temperature;99.45%
With methanol; palladium Hydrogenation;
With nickel at 50℃; Hydrogenation;
20667-04-3

1,2-Dihydroxy-2-ethylhexan

123-05-7

d,l-2-ethylhexanal

Conditions
ConditionsYield
With sulfuric acid at 20 - 100℃; Schlenk technique; Inert atmosphere;90%
With sulfuric acid at 100℃; Schlenk technique;90%
645-62-5

2-ethylhexenal

A

123-05-7

d,l-2-ethylhexanal

B

104-76-7

2-Ethylhexyl alcohol

Conditions
ConditionsYield
With Ni/γ-Al2O3 catalyst under 7500.75 Torr;A 80.1%
B 19.9%
With methanol; nickel boride; diborane for 0.5h; Ambient temperature;A 51.2%
B 40.9%
With Pd0078Co5790B42.02; hydrogen In ethanol at 99.84℃; under 7500.75 Torr; for 4h; Autoclave;
With hydrogen; palladium In ethanol at 99.84℃; under 7500.75 Torr; for 4h; Autoclave;
With butan-1-ol at 180℃; under 11103.3 Torr; for 4h; Reagent/catalyst; Temperature; Autoclave; Inert atmosphere;
123-72-8

butyraldehyde

123-05-7

d,l-2-ethylhexanal

Conditions
ConditionsYield
With sodium hydroxide anschliessenden Hydrieren an Nickel unter Druck;
With potassium hydroxide; palladium on activated charcoal Hydrogenation;
With hydrogen; silica gel; palladium at 150℃;
123-72-8

butyraldehyde

67-64-1

acetone

A

110-43-0

n-pentyl methyl ketone

B

123-05-7

d,l-2-ethylhexanal

D

108-10-1

4-methyl-2-pentanone

Conditions
ConditionsYield
With sodium hydroxide; hydrogen; 1% Pd/C In water at 100 - 125℃; under 15001.5 - 16274.9 Torr; for 0.133333 - 1h; Product distribution / selectivity; Heating / reflux;A 11.16%
B 0%
C 0%
D 0.51%
With sodium hydroxide; hydrogen; palladium on carbon at 100℃; under 15001.5 Torr; for 1h; Product distribution / selectivity;
With hydrogen; 0.5% Pd/C; caustic solution at 90℃; under 18751.9 Torr; Pro-PAK; Product distribution / selectivity;
Stage #1: butyraldehyde; acetone With hydrogen; 0.5% Pd/C; caustic solution at 125℃; under 12751.3 Torr; Pro-PAK;
Stage #2: 0.1 % Pd/C; caustic solution at 125℃; under 12751.3 Torr; Product distribution / selectivity;
1116651-53-6

(E)-1-(hex-1-enyl)-2,2,6-trimethylpiperidine

75-03-6

ethyl iodide

123-05-7

d,l-2-ethylhexanal

Conditions
ConditionsYield
Stage #1: (E)-1-(hex-1-enyl)-2,2,6-trimethylpiperidine; ethyl iodide In acetonitrile at 65℃; for 16h; Inert atmosphere;
Stage #2: With water; sodium acetate; acetic acid In acetonitrile at 20℃; for 0.166667h; Inert atmosphere;
71%
108-94-1

cyclohexanone

123-72-8

butyraldehyde

A

123-05-7

d,l-2-ethylhexanal

B

1126-18-7

2-butylcyclohexanone

Conditions
ConditionsYield
With 0.2% palladium on titania; hydrogen at 140℃; under 26252.6 Torr; for 6.66667h; Autoclave;A 14 %Chromat.
B 55 %Chromat.
75-03-6

ethyl iodide

724775-68-2

tert-butyl(hex-1-en-1-yl)isopropylamine

123-05-7

d,l-2-ethylhexanal

Conditions
ConditionsYield
In [D3]acetonitrile at 50℃; for 18h;100%
In [D3]acetonitrile at 50℃; for 18h;100%
108-94-1

cyclohexanone

123-72-8

butyraldehyde

A

123-05-7

d,l-2-ethylhexanal

B

1126-18-7

2-butylcyclohexanone

C

7153-14-2

2-Buthylidenecyclohexanone

Conditions
ConditionsYield
With hydrogen at 140℃; under 26252.6 Torr; for 6.66667h; Autoclave;A 6 %Chromat.
B 52 %Chromat.
C 12 %Chromat.
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    CFTC?PharmaChem?is?a?service?based?company?in?China,?a?pharmachem?division?of?Changzhou?Foreign?Trade?Corp.,supplying?raw?materials,?intermediates,?APIs?and?fine?chemicals?for?the?pharmaceutical?and?specialty?chemical?industries?worldwide. Applicatio

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  • Hexanal, 2-ethyl-

  • Casno:

    123-05-7

    Hexanal, 2-ethyl-

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    Hexanal, 2-ethyl-Appearance:Off white to slight yellow solid Storage:Stored in shaded, cool and dry places Package:1L 5L 10L 25L bottle Application:pharma intermediate Transportation:Handle with cares to avoid damaging the packages. Protect them from

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  • 2-Ethylhexanal

  • Casno:

    123-05-7

    2-Ethylhexanal

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    Package:5, 250 mL in glass bottle

    At Sigma-Aldrich, our purpose is to solve the toughest problems in life science by collaborating with the global scientific community – and through that, we aim to accelerate acces

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Chemistry

Molecular Formula: C8H16O
Molar mass: 128.21 g/mol
EINECS: 204-596-5
Density: 0.809 g/cm3
Flash Point: 42.2 °C
Index of Refraction: 1.41
Boiling Point: 163 °C at 760 mmHg
Vapour Pressure: 2.11 mmHg at 25°C
Melting point: -76 °C
Storage temp: Flammables area
Sensitive: Air Sensitive
Appearance: White liquid with a mild odor
Structure of 2-Ethylhexanal (123-05-7):
           
XLogP3-AA: 2.6
H-Bond Donor: 0
H-Bond Acceptor: 1
Systematic Name: 2-Ethylhexanal 
SMILES: O=CC(CC)CCCC 
InChI: InChI=1/C8H16O/c1-3-5-6-8(4-2)7-9/h7-8H,3-6H2,1-2H3 
InChIKey: LGYNIFWIKSEESD-UHFFFAOYAX 
Std. InChI: InChI=1S/C8H16O/c1-3-5-6-8(4-2)7-9/h7-8H,3-6H2,1-2H3 
Std. InChIKey: LGYNIFWIKSEESD-UHFFFAOYSA-N

Toxicity Data With Reference

1.    

skn-rbt 20 mg/24H MOD

    85JCAE    Prehled Prumyslove Toxikologie; Organicke Latky Marhold, J.,Prague, Czechoslovakia.: Avicenum,1986,274.
2.    

skn-rbt 425 mg open MLD

    UCDS**    Union Carbide Data Sheet. (Industrial Medicine and Toxicology Dept., Union Carbide Corp., 270 Park Ave., New York, NY 10017) 7/21 ,1965.
3.    

eye-rbt 500 mg open

    AMIHBC    AMA Archives of Industrial Hygiene and Occupational Medicine. 4 (1951),119.
4.    

orl-rat LD50:3730 mg/kg

    AMIHBC    AMA Archives of Industrial Hygiene and Occupational Medicine. 4 (1951),119.
5.    

ihl-rat LCLo:4000 ppm/4H

    AMIHBC    AMA Archives of Industrial Hygiene and Occupational Medicine. 4 (1951),119.
6.    

ipr-rat LD50:500 mg/kg

    HYDRDA    Hydrometallurgy. 3 (1978),201.
7.    

orl-mus LD50:3550 mg/kg

    85GMAT    Toxicometric Parameters of Industrial Toxic Chemicals Under Single Exposure Izmerov, N.F., et al.,Moscow, USSR.: Centre of International Projects, GKNT,1982,103.
8.    

skn-rbt LD50:5040 mg/kg

    AMIHBC    AMA Archives of Industrial Hygiene and Occupational Medicine. 4 (1951),119.

Carcinogenicity of 2-Ethylhexanal (123-05-7) hasn't been listed as a carcinogen by NTP, IARC,ACGIH, or CA Prop 65. And its toxicological properties have not been fully investigated.You can see actual entry in RTECS for complete information.

Consensus Reports

Reported in EPA TSCA Inventory.

Safety Profile

Moderately toxic by ingestion and intraperitoneal routes. Mildly toxic by inhalation and skin contact. An eye and severe skin irritant. See also ALDEHYDES. Dangerous fire hazard; spontaneously flammable in air. To fight fire, use foam, CO2, dry chemical, water spray, mist, fog. Incompatible with oxidizing materials. When heated to decomposition it emits acrid and irritating fumes.
 

Hazard Codes: Xi
Risk Statements:
10:  Flammable
36:  Irritating to the eyes
37:  Irritating to the respiratory system
38:  Irritating to the skin
Safety Statements:
26:  In case of contact with eyes, rinse immediately with plenty of water and seek medical advice
36:  Wear suitable protective clothing

Specification

 2-Ethylhexanal (123-05-7) also can be called Hexanal, 2-ethyl- ; Ethylbutylacetaldehyde ; Butylethylacetaldehyde and .alpha.-Ethylcaproaldehyde .It is hazardous,so the first aid measures and others should be known.Such as: When on the skin: first,should  flush skin with plenty of water immediatelyfor at least 15 minutes while removing contaminated clothing. Secondly,Get shoesmedical aid . Or in the eyes: Flush eyes with plenty of water for at least 15 minutes, occasionally lifting the upper and lower eyelids.Then get medical aid soon.While ,it's Inhaled: Remove from exposure and move to fresh air immediately.Give artificial respiration while not breathing. When breathing is difficult, give oxygen. And as soon as to get medical aid. Then you have the ingesting of the product : Wash mouth out with water,and get medical aid immediately.
In addition, 2-Ethylhexanal (123-05-7) is not compatible with strong oxidizing agents, strong acids, strong bases, and you must not take it with light, excess heat and incompatible materials and not be puted in the temperature above 50°C (122°F).And also prevent it to broken down into hazardous decomposition products: carbon dioxide, carbon monoxide.