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alpha-Methylcinnamaldehyde

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Name

alpha-Methylcinnamaldehyde

EINECS 202-938-8
CAS No. 101-39-3 Density 1.015 g/cm3
PSA 17.07000 LogP 2.28880
Solubility Insoluble in water, but soluble in organic solvents such as ethanol. Melting Point N/A
Formula C10H10O Boiling Point 254.604 °C at 760 mmHg
Molecular Weight 146.189 Flash Point 90.278 °C
Transport Information N/A Appearance yellow liquid
Safety 24/25 Risk Codes 36/37/38
Molecular Structure Molecular Structure of 101-39-3 (alpha-Methylcinnamaldehyde) Hazard Symbols IrritantXi
Synonyms

Cinnamaldehyde,a-methyl- (6CI,7CI,8CI);2-Methyl-3-phenyl-2-propen-1-al;2-Methyl-3-phenyl-2-propenal;2-Methyl-3-phenylacrolein;2-Methyl-3-phenylacrylaldehyde;2-Methyl-3-phenylpropenal;2-Methylcinnamic aldehyde;Methylcinnamaldehyde;NSC22283;NSC 49286;a-Methylcinnamic aldehyde;alpha-methyl cinnamaldehyde;alpha-Methylcinnamaldehyde;

Article Data 50

alpha-Methylcinnamaldehyde Synthetic route

1504-55-8

2-methyl-3-phenylprop-2-en-1-ol

101-39-3

2-methyl-3-phenyl-2-propenal

Conditions
ConditionsYield
With potassium phosphate; carbon dioxide In dimethyl sulfoxide at 90℃; for 48h;92%
With 2,6-dicarboxypyridinium chlorochromate In acetonitrile for 0.366667h; Heating;86%
With trifluorormethanesulfonic acid; 1-hydroxy-3H-benz[d][1,2]iodoxole-1,3-dione In 1,4-dioxane at 20℃; for 0.433333h;85%
71-23-8

propan-1-ol

100-52-7

benzaldehyde

101-39-3

2-methyl-3-phenyl-2-propenal

Conditions
ConditionsYield
With Wilkinson's catalyst; boron trifluoride diethyl etherate In toluene at 30 - 80℃; Inert atmosphere;90%
100-52-7

benzaldehyde

123-38-6

propionaldehyde

101-39-3

2-methyl-3-phenyl-2-propenal

Conditions
ConditionsYield
potassium fluoride on basic alumina In PEG400 at 30℃; for 4h;89%
With KF-Al2O3 In PEG-400 at 30℃; for 4h;89%
With sodium hydroxide at 0 - 20℃; for 6h;89%

C6H5CHCOSO2CF3CH3

201230-82-2

carbon monoxide

101-39-3

2-methyl-3-phenyl-2-propenal

Conditions
ConditionsYield
With N,N,N,N,-tetramethylethylenediamine; α,α′-bis(2-pyridyl(tert-butyl)phosphino)-o-xylene; hydrogen; palladium diacetate In toluene at 60℃; under 3750.38 Torr; for 16h; Autoclave;89%
78-85-3

2-methylpropenal

591-50-4

iodobenzene

A

838-87-9

α-benzyl-cinnamaldehyde

B

101-39-3

2-methyl-3-phenyl-2-propenal

Conditions
ConditionsYield
With 3-amino-3-methylbutanoic acid; palladium diacetate; silver trifluoroacetate In acetic acid at 80℃; for 24h; Reagent/catalyst; Schlenk technique; Inert atmosphere;A 45%
B 13%

3-phenyl-2-methylpropen-1-tert-butyldimethylsilyl ether

101-39-3

2-methyl-3-phenyl-2-propenal

Conditions
ConditionsYield
With 4-acetylamino-2,2,6,6-tetramethylpiperidine-1-oxoammonium tetrafluoroborate In acetonitrile at 40℃; for 72h;44%
63163-76-8

(E)-1--2-methyl-1-propen

774-48-1

(diethoxymethyl)benzene

101-39-3

2-methyl-3-phenyl-2-propenal

Conditions
ConditionsYield
With titanium tetrachloride In dichloromethane at -78℃; for 16h;30%
With titanium tetrachloride In dichloromethane at -78℃; for 5h; Product distribution; also reaction with benzaldehyde;30%
60218-91-9

3-hydroxy-2-methyl-3-phenyl-propionaldehyde

101-39-3

2-methyl-3-phenyl-2-propenal

Conditions
ConditionsYield
With sodium acetate at 120 - 130℃;
35811-93-9

3-chloro-2-methylcinnamaldehyde

101-39-3

2-methyl-3-phenyl-2-propenal

Conditions
ConditionsYield
With zinc In ethanol
7422-93-7

1,1-dimethyl-2-propylidenehydrazine

100-52-7

benzaldehyde

101-39-3

2-methyl-3-phenyl-2-propenal

Conditions
ConditionsYield
Multistep reaction;

alpha-Methylcinnamaldehyde Consensus Reports

Reported in EPA TSCA Inventory.

alpha-Methylcinnamaldehyde Specification

The alpha-Methylcinnamaldehyde, with the CAS registry number 101-39-3, is also known as 3-Phenyl-2-methyl acrolein. It belongs to the product categories of Aldehydes; C10 to C21; Carbonyl Compounds. Its EINECS number is 202-938-8. This chemical's molecular formula is C10H10O and molecular weight is 146.19. What's more, its systematic name is 2-Methyl-3-phenylacrylaldehyde. Its classification code is Skin / Eye Irritant. This chemical should be sealed and stored in a cool and ventilated place. Moreover, it should be protected from heat and fire. It has been used in essence for household and personal care chemicals.

Physical properties of alpha-Methylcinnamaldehyde are: (1)ACD/LogP: 2.319; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.32; (4)ACD/LogD (pH 7.4): 2.32; (5)ACD/BCF (pH 5.5): 34.05; (6)ACD/BCF (pH 7.4): 34.05; (7)ACD/KOC (pH 5.5): 434.82; (8)ACD/KOC (pH 7.4): 434.82; (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: 1.563; (14)Molar Refractivity: 46.805 cm3; (15)Molar Volume: 144.036 cm3; (16)Polarizability: 18.555×10-24cm3; (17)Surface Tension: 36.9 dyne/cm; (18)Density: 1.015 g/cm3; (19)Flash Point: 90.278 °C; (20)Enthalpy of Vaporization: 49.204 kJ/mol; (21)Boiling Point: 254.604 °C at 760 mmHg; (22)Vapour Pressure: 0.017 mmHg at 25°C.

Preparation: this chemical can be prepared by N,N-bis(trimethylsilyl)-(E)-propenylamine and diethoxymethyl-benzene at the temperature of -78 °C. This reaction will need reagent TiCl4 and solvent CH2Cl2 with the reaction time of 16 hours. The yield is about 30%.

alpha-Methylcinnamaldehyde can be prepared by N,N-bis(trimethylsilyl)-(E)-propenylamine and diethoxymethyl-benzene at the temperature of -78 °C

Uses of alpha-Methylcinnamaldehyde: it can be used to produce 2-methyl-3-phenyl-acrylonitrile by heating. It will need reagents NH2OH·HCl, NaI and solvent acetonitrile with the reaction time of 100 min. The yield is about 75%.

alpha-Methylcinnamaldehyde can be used to produce 2-methyl-3-phenyl-acrylonitrile by heating

When you are using this chemical, please be cautious about it as the following:
This chemical is irritating to eyes, respiratory system and skin. When using it, you must avoid contact with skin and eyes.

You can still convert the following datas into molecular structure:
(1)SMILES: O=CC(=Cc1ccccc1)C
(2)Std. InChI: InChI=1S/C10H10O/c1-9(8-11)7-10-5-3-2-4-6-10/h2-8H,1H3
(3)Std. InChIKey: VLUMOWNVWOXZAU-UHFFFAOYSA-N

The toxicity data is as follows:  

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
rabbit LD50 skin > 5gm/kg (5000mg/kg)   Food and Cosmetics Toxicology. Vol. 13, Pg. 853, 1975.
rat LD50 oral 2050mg/kg (2050mg/kg)   Food and Cosmetics Toxicology. Vol. 13, Pg. 853, 1975.

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