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Amylcinnamaldehyde

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Name

Amylcinnamaldehyde

EINECS 204-541-5
CAS No. 122-40-7 Density 0.963 g/cm3
PSA 17.07000 LogP 3.84920
Solubility 181.69mg/L at 25℃ Melting Point 80°C
Formula C14H18O Boiling Point 288.499 °C at 760 mmHg
Molecular Weight 202.296 Flash Point 131.139 °C
Transport Information N/A Appearance clear to pale yellow liquid
Safety 26-37/39 Risk Codes 36/37/38
Molecular Structure Molecular Structure of 122-40-7 (Amylcinnamaldehyde) Hazard Symbols IrritantXi
Synonyms

Cinnamaldehyde,a-amyl- (4CI);Cinnamaldehyde, a-pentyl- (6CI,7CI,8CI);2-(Phenylmethylene)heptanal;2-Benzylideneheptanal;Amylcinnamic acid aldehyde;Amylcinnamic aldehyde;Flomine;Jasminal;Jasminaldehyde;Jasmine aldehyde;Pentylcinnamaldehyde;a-Amyl-b-phenylacrolein;a-Amylcinnamal;a-Amylcinnamaldehyde;a-Pentylcinnamaldehyde;Alpha-amyl cinnamaldehyde;

Article Data 24

Amylcinnamaldehyde Synthetic route

111-71-7

heptanal

100-52-7

benzaldehyde

122-40-7

jasminaldehyde

Conditions
ConditionsYield
With benzoic acid; L-proline In neat (no solvent) at 125℃; for 1h; Reagent/catalyst; Time; Aldol Condensation; Inert atmosphere;97%
With amino-functionalized [Zr6O4(OH)4(O2C-C6H4-CO2)6], UiO-66(NH2) at 159.84℃; for 1h; cross-aldol condensation; chemoselective reaction;90%
With potassium carbonate; N-benzyl-N,N,N-triethylammonium chloride In dichloromethane for 3h;80%
111-71-7

heptanal

100-52-7

benzaldehyde

A

3021-89-4

2-pentyl-2-nonenal

B

122-40-7

jasminaldehyde

Conditions
ConditionsYield
With chitosan/titanium dioxide microspheres In toluene at 80℃; for 4h; Inert atmosphere;
With chitosan at 160℃; for 8h; chemoselective reaction;
With aluminum oxide In toluene at 120℃; Inert atmosphere;
111-71-7

heptanal

100-52-7

benzaldehyde

A

73757-32-1

2-n-pentyl-2-nonenal

B

122-40-7

jasminaldehyde

Conditions
ConditionsYield
With cetyltrimethylammonim bromide; sodium hydroxide In water at 30℃; for 4h; Concentration;
111-71-7

heptanal

100-52-7

benzaldehyde

A

111-14-8

oenanthic acid

B

122-40-7

jasminaldehyde

C

65-85-0

benzoic acid

Conditions
ConditionsYield
With sodium hydroxide In water at 30℃; for 72h;
111-71-7

heptanal

100-52-7

benzaldehyde

A

3021-89-4, 49562-91-6, 49562-92-7

(E)-2-n-pentyl-2-n-nonenal

B

122-40-7

jasminaldehyde

Conditions
ConditionsYield
With potassium hydroxide; Aliquat 336 at 118℃; for 0.0166667h; Irradiation;A 18%
B 82%
With calcined-hydrotalcite supported on hexagonal mesoporous silica at 150℃; Mechanism; Kinetics; Aldol condensation; Inert atmosphere;
111-71-7

heptanal

100-52-7

benzaldehyde

steel

steel

122-40-7

jasminaldehyde

Conditions
ConditionsYield
at 200℃;
111-71-7

heptanal

100-52-7

benzaldehyde

A

111-14-8

oenanthic acid

B

122-40-7

jasminaldehyde

Conditions
ConditionsYield
With 4-dimethylaminopyridine functionalized zirconium-benzene-1,4-dicarboxylate-metal organic framework for 1h; Catalytic behavior; Reagent/catalyst; Aldol Condensation;
111-71-7

heptanal

100-52-7

benzaldehyde

A

3021-89-4

2-pentyl-2-nonenal

B

111-14-8

oenanthic acid

C

122-40-7

jasminaldehyde

Conditions
ConditionsYield
With diethylamine for 1h; Catalytic behavior; Reagent/catalyst; Aldol Condensation;
111-71-7

heptanal

64-17-5

ethanol

100-52-7

benzaldehyde

diluted NaOH-solution

diluted NaOH-solution

122-40-7

jasminaldehyde

122-40-7

jasminaldehyde

101-85-9

α-pentylcinnamyl alcohol

Conditions
ConditionsYield
With formic acid; iron(II) tetrafluoroborate hexahydrate; tris(2-diphenylphosphinoethyl)phosphine In tetrahydrofuran at 60℃; for 2h; Schlenk technique; Inert atmosphere;99%
With iron(II) fluoro{tris[2-(diphenylphosphino)phenyl]phospino}tetrafluoroborate; hydrogen; trifluoroacetic acid In isopropyl alcohol at 120℃; under 15001.5 Torr; Inert atmosphere; Autoclave; chemoselective reaction;98%
With Cp*Ir(6,6'-dionato-2,2'-bipyridine)(H2O); isopropyl alcohol at 82℃; for 6h; Inert atmosphere; Schlenk technique; chemoselective reaction;97%

Amylcinnamaldehyde Consensus Reports

Reported in EPA TSCA Inventory.

Amylcinnamaldehyde Specification

The Amylcinnamaldehyde, with the CAS registry number 122-40-7, is also known as Heptanal, 2-(phenylmethylene)-. It belongs to the product categories of Pharmaceutical Intermediates; Aldehydes; C10 to C21; Carbonyl Compounds; A-B; Alphabetical Listings; Flavors and Fragrances. Its EINECS registry number is 204-541-5. This chemical's molecular formula is C14H18O and molecular weight is 202.29. What's more, its systematic name is called 2-Benzylideneheptanal. It is widely used in making various types of daily chemical flavor, allocation of jasmine, lily of the valley, lilac, etc.

Physical properties about Amylcinnamaldehyde are: (1)ACD/LogP: 4.357; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.36; (4)ACD/LogD (pH 7.4): 4.36; (5)ACD/BCF (pH 5.5): 1204.95; (6)ACD/BCF (pH 7.4): 1204.95; (7)ACD/KOC (pH 5.5): 5584.16; (8)ACD/KOC (pH 7.4): 5584.16; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 17.07 Å2; (13)Index of Refraction: 1.534; (14)Molar Refractivity: 65.336 cm3; (15)Molar Volume: 210.063 cm3; (16)Polarizability: 25.901×10-24cm3; (17)Surface Tension: 35.909 dyne/cm; (18)Density: 0.963 g/cm3; (19)Flash Point: 131.139 °C; (20)Enthalpy of Vaporization: 52.774 kJ/mol; (21)Boiling Point: 288.499 °C at 760 mmHg; (22)Vapour Pressure: 0.002 mmHg at 25 °C.

Preparation of Amylcinnamaldehyde: this chemical can be prepared by benzaldehyde with heptanal. This reaction needs reagent K2CO3, catalyst benzyltriethylammonium chloride and solvent CH2Cl2. The reaction time is 3 hours. The yield is 80 %.

Amylcinnamaldehyde can be prepared by benzaldehyde with heptanal.

When you are dealing with this chemical, you should be very careful. This chemical may cause inflammation to the skin or other mucous membranes. And it is irritating to eyes, respiratory system and skin. Therefore, you should wear gloves and eye/face protection. In case of contacting with eyes, you should rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1) SMILES: O=CC(=Cc1ccccc1)CCCCC
(2) InChI: InChI=1S/C14H18O/c1-2-3-5-10-14(12-15)11-13-8-6-4-7-9-13/h4,6-9,11-12H,2-3,5,10H2,1H3
(3) InChIKey: HMKKIXGYKWDQSV-UHFFFAOYSA-N

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
rat LD50 oral 3730mg/kg (3730mg/kg) SENSE ORGANS AND SPECIAL SENSES: OTHER CHANGES: OLFACTION

BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)

SENSE ORGANS AND SPECIAL SENSES: OTHER: EYE
Food and Cosmetics Toxicology. Vol. 2, Pg. 327, 1964.

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