CAS No.101-39-3,alpha-Methylcinnamaldehyde Suppliers

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Basic Information

Molecular Structure:
CAS No.:	101-39-3
Name:	alpha-Methylcinnamaldehyde
Article Data:	50

Formula:	C₁₀H₁₀O
Molecular Weight:	146.189
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;
EINECS:	202-938-8
Density:	1.015 g/cm³
Boiling Point:	254.604 °C at 760 mmHg
Flash Point:	90.278 °C
Solubility:	Insoluble in water, but soluble in organic solvents such as ethanol.
Appearance:	yellow liquid
Hazard Symbols:	Xi
Risk Codes:	36/37/38
Safety:	24/25
PSA:	17.07000
LogP:	2.28880

Synthetic route

: 1504-55-8
2-methyl-3-phenylprop-2-en-1-ol

: 101-39-3
2-methyl-3-phenyl-2-propenal

Conditions

Conditions	Yield
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

Conditions	Yield
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

Conditions	Yield
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

Conditions	Yield
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

Conditions	Yield
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%

...Expand

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

: 101-39-3
2-methyl-3-phenyl-2-propenal

Conditions

Conditions	Yield
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

Conditions	Yield
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

Conditions	Yield
With sodium acetate at 120 - 130℃;

: 35811-93-9
3-chloro-2-methylcinnamaldehyde

: 101-39-3
2-methyl-3-phenyl-2-propenal

Conditions

Conditions	Yield
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

Conditions	Yield
Multistep reaction;

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Consensus Reports

Reported in EPA TSCA Inventory.

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.