CAS No.93-53-8,2-PHENYLPROPIONALDEHYDE Suppliers

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Basic Information

Molecular Structure:
CAS No.:	93-53-8
Name:	2-PHENYLPROPIONALDEHYDE
Article Data:	158

Formula:	C₉H₁₀O
Molecular Weight:	134.178
Synonyms:	Hydratropaldehyde(6CI,7CI,8CI);2-Phenylpropanal;2-Phenylpropanaldehyde;2-Phenylpropionaldehyde;Cumene aldehyde;Hyacinthal;Hydratropic aldehyde;NSC 5231;a-Formylethylbenzene;a-Methyl-a-toluicaldehyde;a-Methylbenzeneacetaldehyde;a-Methylphenylacetaldehyde;a-Phenylpropionaldehyde;
EINECS:	202-255-5
Density:	0.981 g/cm³
Melting Point:	60 °C
Boiling Point:	202.339 °C at 760 mmHg
Flash Point:	76.111 °C
Solubility:	10μg/L
Appearance:	clear colorless liquid
Hazard Symbols:	Xi
Risk Codes:	36/37/38
Safety:	26-36/37/39
PSA:	17.07000
LogP:	1.98900

Synthetic route

: 17596-79-1
(2S)-2-phenyl-1-propanamine

: 93-53-8
(S)-2-phenyl-propionaldehyde

Conditions

Conditions	Yield
With immobilised amine transaminase from the moderate halophilic bacterium Halomonas elongata; sodium pyruvate In aq. phosphate buffer; dimethyl sulfoxide at 37℃; under 760.051 Torr; for 3h; pH=8;	90%

: (2S,3S)-3-phenylbutane-1,2-diol

: 93-53-8
(S)-2-phenyl-propionaldehyde

Conditions

Conditions	Yield
With sodium periodate; sodium hydrogencarbonate In dichloromethane at 0 - 20℃; for 4h;	77%

: 37778-99-7
(S)-2-phenyl-1-propanol

: 93-53-8
(S)-2-phenyl-propionaldehyde

Conditions

Conditions	Yield
With Dess-Martin periodane In dichloromethane for 1.66667h; Inert atmosphere;	74%
With Dess-Martin periodane In dichloromethane at 20℃; for 0.5h; Inert atmosphere;	70%
With Dess-Martin periodane
With sodium hydrogencarbonate; Dess-Martin periodane In dichloromethane Dess-Martin oxidation; Inert atmosphere; optical yield given as %ee;
Dess-Martin Oxidation;

: 292638-84-7
styrene

: 201230-82-2
carbon monoxide

A: 104-53-0
3-phenyl-propionaldehyde

B: 100-41-4
ethylbenzene

C: 93-53-8
(S)-2-phenyl-propionaldehyde

Conditions

Conditions	Yield
With hydrogen; PtCl(SnCl3)<(S,S)-BDPP> In toluene at 40℃; under 60004.8 Torr; for 55h;	A 42% B 3% C 31%
With hydrogen; PtCl(SnCl3)<(S,S)-BDPP> In toluene at 40℃; for 55h;	A 42% B 3% C 31%
With C44H32Cl4P2PtSn(2+); hydrogen at 40℃; under 30003 Torr; for 336h; Reagent/catalyst; Solvent; Temperature; Time; Pressure; chemoselective reaction;	A n/a B n/a C n/a

...Expand

: 292638-84-7
styrene

A: 104-53-0
3-phenyl-propionaldehyde

B: 100-41-4
ethylbenzene

C: 93-53-8
(S)-2-phenyl-propionaldehyde

Conditions

Conditions	Yield
With hydrogen; PtCl(SnCl3)<(S,S)-BDPP> In toluene at 40℃; under 60004.8 Torr; for 55h;	A 42% B 3% C 31%

...Expand

: 292638-84-7
styrene

: 201230-82-2
carbon monoxide

A: 104-53-0
3-phenyl-propionaldehyde

B: 100-41-4
ethylbenzene

C: 93-53-8
(S)-2-phenyl-propionaldehyde

D: 93-53-8
(R)-2-phenylpropanal

Conditions

Conditions	Yield
With [(2S,3S)-2,4-bis(diphenylphosphino)pentane]Pt(SnCl3)Cl; hydrogen In toluene at 40℃; under 51714.8 Torr; for 138h;	A 68.7 % Chromat. B n/a C 25% D 6.3%
With hydrogen; PtCl2 In toluene at 40℃; under 60004.8 Torr; for 160h; Product distribution; var. PtCl2-diphosphine 2,4-bis(diphenylphosphino)pentane (BDPP)-tin(II)fluoride catalytic system; other temp. and time;
With hydrogen; bis(benzonitrile)dichloroplatinum(II); tin(ll) chloride; (2S,4S)-2,4-bis[((S)-dinaphtho[2,1-d:1',2'-f][1,3,2]dioxaphosphepin-2-yl)oxy]pentane In toluene at 100℃; under 76000 Torr; for 2h; Title compound not separated from byproducts;

...Expand

: C13H18O

: 93-53-8
(S)-2-phenyl-propionaldehyde

Conditions

Conditions	Yield
With ozone In dichloromethane at -78℃; for 0.0833333h;	23%

: C12H16O

: 93-53-8
(S)-2-phenyl-propionaldehyde

Conditions

Conditions	Yield
With ozone In dichloromethane at -78℃; for 0.0833333h;	23%

: 292638-84-7
styrene

: 201230-82-2
carbon monoxide

A: 104-53-0
3-phenyl-propionaldehyde

B: 93-53-8
(S)-2-phenyl-propionaldehyde

C: 93-53-8
(R)-2-phenylpropanal

Conditions

Conditions	Yield
With acetylacetonatodicarbonylrhodium(l); hydrogen; (R,S)-binaphos In benzene at 60℃; under 38000 Torr; for 43h; Yield given. Yields of byproduct given. Title compound not separated from byproducts;	A 12% B n/a C n/a
With acetylacetonatodicarbonylrhodium(l); hydrogen; (R,S)-binaphos In benzene at 60℃; under 38000 Torr; for 43h; Yield given. Yields of byproduct given. Title compound not separated from byproducts;	A 8% B n/a C n/a
With PtCl2-SnCl2 complex of (4R,5R)-2,2-dimethyl-4,5-bis(diphenylphosphinomethyl)-1,3-dioxolan and its bis(dibenzophosphole) analogue; hydrogen In benzene at 40℃; under 160341 Torr; for 36h; Product distribution; var. temp., var. pressure, var. time, var. PtCl2-SnCl2 complexes, var. ratios of H2:CO; optical purity, selectivity, branched:normal ratio;

...Expand

: 292638-84-7
styrene

: 201230-82-2
carbon monoxide

A: 104-53-0
3-phenyl-propionaldehyde

B: 93-53-8
(S)-2-phenyl-propionaldehyde

Conditions

Conditions	Yield
With (R,R)-<<(bicyclo<2.2.2>octane-2,3-diyl)bis(methylene)>bis<5H-benzophosphinindole>>PtCl2 (5a); hydrogen; tin(ll) chloride In benzene at 50℃; under 53200 - 114000 Torr; for 23h; Product distribution; other aromatic olefins; other platinum dichloride complex;
With Rh(acac)2(CO)2; C62H50N4O7P2; hydrogen at 40℃; under 2068.65 - 6205.94 Torr; for 4h; optical yield given as %ee; enantioselective reaction;
With (acetylacetonato)dicarbonylrhodium (l); C54H39NO2P2; hydrogen In toluene at 60℃; under 15001.5 Torr; for 24h; Inert atmosphere; optical yield given as %ee; enantioselective reaction;
With dicarbonylacetylacetonato rhodium (I); C41H50O3P2; hydrogen at 30℃; under 7500.75 Torr; for 16h; Temperature; Pressure; Time; Concentration; Autoclave; Inert atmosphere; enantioselective reaction;	A n/a B n/a
With 2,2',2'',2'''-(1,2-phenylenebis((1S,3S)-tetrahydro-5,8-dioxo-1H-(1,2,4)diazaphospholo(1,2-a)pyridazine-2,1,3(3H)-triyl))tetrakis(N-(1S)-1-phenylethyl)-benzamide; (acetylacetonato)dicarbonylrhodium (l); hydrogen In tetrahydrofuran at 60℃; under 8517.48 Torr; for 24h; Flow reactor; enantioselective reaction;	A n/a B n/a

...Expand

Raw Materials

934-10-1

98-83-9

557-20-0

Downstream Products

Total:105 Page 1 of 3 1 2 3 Next>>

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Consensus Reports

CUMENE ALDEHYDE(93-53-8) is reported in EPA TSCA Inventory.

Specification

The 2-Phenylpropionaldehyde, with the CAS registry number 93-53-8, is also known as alpha-Methyltolualdehyde. Its EINECS registry number is 202-255-5. This chemical's molecular formula is C₉H₁₀O and molecular weight is 134.1751. Its IUPAC name is called 2-phenylpropanal. This chemical is clear colorless liquid. This chemical can be used as flavors. Besides, it is mainly used for the preparation of melons, almonds, cherries, peaches, plums and other flavor.

Physical properties of 2-Phenylpropionaldehyde: (1)ACD/LogP: 2.113; (2)ACD/LogD (pH 5.5): 2.11; (3)ACD/LogD (pH 7.4): 2.11; (4)ACD/BCF (pH 5.5): 23.77; (5)ACD/BCF (pH 7.4): 23.77; (6)ACD/KOC (pH 5.5): 336.17; (7)ACD/KOC (pH 7.4): 336.17; (8)#H bond acceptors:1; (9)#Freely Rotating Bonds: 2; (10)Index of Refraction: 1.506; (11)Molar Refractivity: 40.625 cm³; (12)Molar Volume: 136.824 cm³; (13)Polarizability: 16.105 10-24cm³; (14)Surface Tension: 34.3320007324219 dyne/cm; (15)Density: 0.981 g/cm³; (16)Flash Point: 76.111 °C; (17)Enthalpy of Vaporization: 43.856 kJ/mol; (18)Boiling Point: 202.339 °C at 760 mmHg; (19)Vapour Pressure: 0.293999999761581 mmHg at 25°C

Preparation of 2-Phenylpropionaldehyde: This chemical can be prepared by 2-methyl-2-phenyl-oxirane.

Uses of 2-Phenylpropionaldehyde: It can be used to produce 3-hydroxy-2-methyl-2-phenyl-propionaldehyde. This reaction will need reagent water and K₂CO₃.

When you are using this chemical, please be cautious about it as the following:
This chemical may cause inflammation to the skin or other mucous membranes. It is irritating to eyes, respiratory system and skin. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. Whenever you will contact it, please wear suitable protective clothing, gloves and eye/face protection.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CC(C=O)C1=CC=CC=C1
(2)InChI: InChI=1S/C9H10O/c1-8(7-10)9-5-3-2-4-6-9/h2-8H,1H3
(3)InChIKey: IQVAERDLDAZARL-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)		National Technical Information Service. Vol. OTS0572460,
rat	LD50	oral	2800mg/kg (2800mg/kg)	BEHAVIORAL: COMA SKIN AND APPENDAGES (SKIN): HAIR: OTHER	Food and Cosmetics Toxicology. Vol. 2, Pg. 327, 1964.