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Methyl valeraldehyde
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Name

Methyl valeraldehyde

 EINECS 204-605-2
CAS No. 123-15-9 Density 0.799 g/cm3
PSA 17.07000 LogP 1.62150
Solubility Slightly soluble in water Melting Point -60oC
Formula C6H12O Boiling Point 118.1 °C at 760 mmHg
Molecular Weight 100.161 Flash Point 16.7 °C
Transport Information UN 2367 3/PG 2 Appearance Clear liquid
Safety 16-26-36 Risk Codes 11-36/37/38-52/53
Molecular Structure Molecular Structure of 123-15-9 (Methyl valeraldehyde) Hazard Symbols FlammableF; IrritantXi
Synonyms

Valeraldehyde,2-methyl- (6CI,7CI,8CI);2-Formylpentane;2-Methylpentanal;2-Methylvaleraldehyde;2-Methylvaleric aldehyde;NSC 49351;a-Methylpentanal;a-Methylvaleraldehyde;

Article Data 117

Methyl valeraldehyde Synthetic route

105-30-6

2-methylpentan-1-ol

123-15-9

2-methylvaleraldehyde

Conditions
ConditionsYield
With 1-methyl-1H-imidazole; [2,2]bipyridinyl; 2,2,6,6-Tetramethyl-1-piperidinyloxy free radical; tetrakis(acetonitrile)copper(I)tetrafluoroborate; oxygen In acetonitrile at 20℃; for 11h;98%
With 1-methyl-1H-imidazole; [2,2]bipyridinyl; 2,2,6,6-Tetramethyl-1-piperidinyloxy free radical; tetrakisacetonitrile copper(I) trifluoromethanesulfonate; oxygen In acetonitrile at 20℃; for 11h;98%
With manganese(II) nitrate; C70H128N16O4; oxygen; cobalt(II) nitrate In acetic acid at 25℃; for 1h; Mechanism;97%
109-67-1

1-penten

201230-82-2

carbon monoxide

A

123-15-9

2-methylvaleraldehyde

B

66-25-1

hexanal

Conditions
ConditionsYield
With acetylacetonatodicarbonylrhodium(l); hydrogen; triphenylphosphine In neat (no solvent) at 80℃; under 7500.75 Torr; for 1h; Catalytic behavior; Time; Autoclave;A 11.1%
B 83.7%
With hydrogen; (polymer-PPh2)2Ru(CO)3 In benzene at 140℃; under 51714.8 Torr; for 20h; Product distribution; further temperature, pressure; other catalysts;
With water; dodecacarbonyltetrairidium In methanol at 150℃; under 41371.8 Torr; for 0.5h; Product distribution; other group 8 transition-metal catalysts;
35155-59-0

1-Methoxy-2-methyl-pentan-2-ol

123-15-9

2-methylvaleraldehyde

Conditions
ConditionsYield
With phosphoric acid at 100℃; for 3h;83%
623-36-9

(E)-2-methylpent-2-enal

A

16957-70-3

2-methylpent-2-enoic acid

B

123-15-9

2-methylvaleraldehyde

C

1187-82-2

(S)-2-methylpentanoic acid

Conditions
ConditionsYield
With aldehyde dehydrogenase from E.coli; ene-reductase from Saccharomyces cerevisiae; NADH In aq. phosphate buffer at 30℃; for 0.75h; pH=7; Enzymatic reaction; stereoselective reaction;A 13%
B 6%
C 77%
123-38-6

propionaldehyde

A

71-23-8

propan-1-ol

B

105-30-6

2-methylpentan-1-ol

C

14250-96-5, 16958-22-8, 623-36-9

2-methyl-2-pentenal

D

123-15-9

2-methylvaleraldehyde

Conditions
ConditionsYield
With hydrogen; aluminum oxide; nickel; molybdenum at 180℃; under 51714.8 Torr; Product distribution; Further Variations:; Catalysts; Temperatures;A 69.1%
B 12.3%
C 1%
D 7.9%
97-61-0, 22160-39-0

2-Methylpentanoic acid

123-15-9

2-methylvaleraldehyde

Conditions
ConditionsYield
With isobutylmagnesium bromide; bis(cyclopentadienyl)titanium dichloride In diethyl ether for 4h; Ambient temperature;65%
With hydrogen; 2,2-dimethylpropanoic anhydride; tetrakis(triphenylphosphine) palladium(0) In tetrahydrofuran at 80℃; under 22501.8 Torr; for 24h;64 % Spectr.
With hydrogen; 2,2-dimethylpropanoic anhydride; tetrakis(triphenylphosphine) palladium(0) In tetrahydrofuran at 80℃; under 22501.8 Torr; for 24h;64 % Spectr.

2,2,6,6-tetramethyl-1-(pent-1-enyl)piperidine

74-88-4

methyl iodide

123-15-9

2-methylvaleraldehyde

Conditions
ConditionsYield
Stage #1: 2,2,6,6-tetramethyl-1-(pent-1-enyl)piperidine; methyl iodide In [D3]acetonitrile for 3h;
Stage #2: With water; sodium acetate; acetic acid		30%
623-36-9

(E)-2-methylpent-2-enal

A

16957-70-3

2-methylpent-2-enoic acid

B

97-61-0, 22160-39-0

2-Methylpentanoic acid

C

123-15-9

2-methylvaleraldehyde

Conditions
ConditionsYield
With aldehyde dehydrogenase from E.coli; ene-reductase from Saccharomyces cerevisiae; NADH In aq. phosphate buffer at 30℃; for 0.5h; pH=7; Time; Enzymatic reaction;A 11%
B 29%
C 8%
201230-82-2

carbon monoxide

109-68-2

2-pentene

A

97-96-1

2-Ethylbutyraldehyde

B

123-15-9

2-methylvaleraldehyde

C

66-25-1

hexanal

Conditions
ConditionsYield
With hydrogen In methoxybenzene at 120℃; under 37503 Torr; for 6h; Product distribution; Further Variations:; Reagents; Pressures; Temperatures;A n/a
B n/a
C 20%
107-81-3

2-bromopentane

123-15-9

2-methylvaleraldehyde

Conditions
ConditionsYield
In acetonitrile Ambient temperature; electrochemical synthesis: divided cell, Pt plate electrodes, -2.30 V vs Ag/Ag(+), Br as supporting electrolyte;5%

Methyl valeraldehyde Specification

The Pentanal, 2-methyl-, with CAS registry number 123-15-9, has the systematic name of (2R)-2-methylpentanal. This chemical is a kind of colorless liquid. The main use of this chemical is intermediate of Pesticide. Insecticide and Meprobamate. And it is also used as edible flavoring. This chemical can be prepared by catalysis and oxidation of 2-Methyl-pentanol.

Physical properties of Pentanal, 2-methyl-: (1)ACD/LogP: 1.79; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 1; (4)#H bond donors: 0; (5)#Freely Rotating Bonds: 3; (6)Polar Surface Area: 17.07 Å2; (7)Index of Refraction: 1.394; (8)Molar Refractivity: 29.99 cm3; (9)Molar Volume: 125.2 cm3; (10)Polarizability: 11.88×10-24cm3; (11)Surface Tension: 23.9 dyne/cm; (12)Enthalpy of Vaporization: 35.63 kJ/mol; (13)Vapour Pressure: 16.9 mmHg at 25°C.

Preparation: this chemical can be prepared by 2-methyl-pentanoic acid. This reaction will need reagent H2, (t-BuCO)2O and solvent tetrahydrofuran. The reaction time is 24 hour(s) with reaction temperature of 80℃. The yield is about 64%.

Uses of Pentanal, 2-methyl-: it can be used to produce 2-methyl-valeric acid-(2-methyl-pentyl ester). This reaction will need reagents catechol, Me3Al, iPrOH and solvent CH2Cl2. The reaction time is 2 hour(s) with reaction temperature of 20 ℃. The yield is about 89%.

When you are using this chemical, please be cautious about it as the following:
The Pentanal, 2-methyl- irritates to eyes, respiratory system and skin. And this chemical is highly flammable, so keep it away from sources of ignition. When use it, wear suitable protective clothing, gloves and eye/face protection. If contact with eyes, rinse immediately with plenty of water and seek medical advice. This chemical is also harmful to aquatic organisms, may cause long-term adverse effects in the aquatic environment.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C[C@H](C)CCC
(2)InChI: InChI=1/C6H12O/c1-3-4-6(2)5-7/h5-6H,3-4H2,1-2H3/t6-/m1/s1
(3)InChIKey: FTZILAQGHINQQR-ZCFIWIBFBX
(4)Std. InChI: InChI=1S/C6H12O/c1-3-4-6(2)5-7/h5-6H,3-4H2,1-2H3/t6-/m1/s1
(5)Std. InChIKey: FTZILAQGHINQQR-ZCFIWIBFSA-N

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 oral > 3200mg/kg (3200mg/kg)   Kodak Company Reports. Vol. 21MAY1971,
rat LC inhalation > 1500ppm/6H (1500ppm)   Kodak Company Reports. Vol. 21MAY1971,
rat LD50 oral > 3200mg/kg (3200mg/kg)   Kodak Company Reports. Vol. 21MAY1971,

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