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2-Phenylpropionaldehyde
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Name

2-Phenylpropionaldehyde

 EINECS 202-255-5
CAS No. 93-53-8 Density 0.981 g/cm3
PSA 17.07000 LogP 1.98900
Solubility 10μg/L Melting Point 60 °C
Formula C9H10O Boiling Point 202.339 °C at 760 mmHg
Molecular Weight 134.178 Flash Point 76.111 °C
Transport Information N/A Appearance clear colorless liquid
Safety 26-36/37/39 Risk Codes 36/37/38
Molecular Structure Molecular Structure of 93-53-8 (2-PHENYLPROPIONALDEHYDE) Hazard Symbols IrritantXi
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;

Article Data 158

2-Phenylpropionaldehyde Synthetic route

17596-79-1

(2S)-2-phenyl-1-propanamine

93-53-8

(S)-2-phenyl-propionaldehyde

Conditions
ConditionsYield
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
ConditionsYield
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
ConditionsYield
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
ConditionsYield
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
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
ConditionsYield
With hydrogen; PtCl(SnCl3)<(S,S)-BDPP> In toluene at 40℃; under 60004.8 Torr; for 55h;A 42%
B 3%
C 31%
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
ConditionsYield
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
ConditionsYield
With ozone In dichloromethane at -78℃; for 0.0833333h;23%

C12H16O

93-53-8

(S)-2-phenyl-propionaldehyde

Conditions
ConditionsYield
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
ConditionsYield
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;
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
ConditionsYield
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

2-Phenylpropionaldehyde Consensus Reports

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

2-Phenylpropionaldehyde 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.

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