2-phenyl propionaldehyde
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Notes :
dilute to 10% with benzyl or phenethyl alcohol for best results.
 
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IUPAC Name - 2-phenylpropanal
InChI - InChI=1/C9H10O/c1-8(7-10)9-5-3-2-4-6-9/h2-8H,1H3
InChIKey - IQVAERDLDAZARL-UHFFFAOYAN
SMILES - CC(C=O)C1=CC=CC=C1
CAS Number : 93-53-8
(EINECS) Number :202-255-5
Beilstein Number :1905601
FEMA Number :2886
COE Number :126
Molar Refractivity :40.62 ± 0.3 cm3 (est)
Parachor :331.1 ± 4.0 cm3 (est)
Index of Refraction :1.505 ± 0.02 (est)
Surface Tension :34.3 ± 3.0 dyne/cm (est)
Density :0.980 ± 0.06 g/cm3 (est)
Polarizability :16.10 ± 0.5 10-24cm3 (est)
XlogP : 2.10 (est)
Molecular Weight : 134.1751000 (IUPAC) (PT) (112)
Formula :C9 H10 O
NMR Predictor :Predict
 

 
IUPAC Name - (2R)-2-phenylpropanal
InChI - InChI=1/C9H10O/c1-8(7-10)9-5-3-2-4-6-9/h2-8H,1H3/t8-/m0/s1
InChIKey - IQVAERDLDAZARL-QMMMGPOBBE
SMILES - C[C@@H](C=O)C1=CC=CC=C1
CAS Number : 1340-11-0
Molar Refractivity :40.62 ± 0.3 cm3 (est)
Parachor :331.1 ± 4.0 cm3 (est)
Index of Refraction :1.505 ± 0.02 (est)
Surface Tension :34.3 ± 3.0 dyne/cm (est)
Density :0.980 ± 0.06 g/cm3 (est)
Polarizability :16.10 ± 0.5 10-24cm3 (est)
XlogP : 2.10 (est)
Molecular Weight : 134.1751000 (IUPAC) (PT) (112)
Formula :C9 H10 O
NMR Predictor :Predict
 

 
IUPAC Name - (2S)-2-phenylpropanal
InChI - InChI=1/C9H10O/c1-8(7-10)9-5-3-2-4-6-9/h2-8H,1H3/t8-/m1/s1
InChIKey - IQVAERDLDAZARL-MRVPVSSYBG
SMILES - C[C@H](C=O)C1=CC=CC=C1
CAS Number : 34713-70-7
Molar Refractivity :40.62 ± 0.3 cm3 (est)
Parachor :331.1 ± 4.0 cm3 (est)
Index of Refraction :1.505 ± 0.02 (est)
Surface Tension :34.3 ± 3.0 dyne/cm (est)
Density :0.980 ± 0.06 g/cm3 (est)
Polarizability :16.10 ± 0.5 10-24cm3 (est)
XlogP : 2.10 (est)
Molecular Weight : 134.1751000 (IUPAC) (PT) (112)
Formula :C9 H10 O
NMR Predictor :Predict
 

 
Category :flavor and fragrance agents

EU / EUROPA / FDA / JECFA Information :
JECFA Food Flavoring : 1467
Fl@vouring Number : 05.038
FDA Mainterm : 2-PHENYLPROPIONALDEHYDE.
FDA Regulation. :FDA PART 172 -- FOOD ADDITIVES PERMITTED FOR DIRECT ADDITION TO FOOD FOR HUMAN CONSUMPTION
Subpart F--Flavoring Agents and Related Substances
Sec. 172.515 Synthetic flavoring substances and adjuvants.

Suppliers :
Fleurchem :hydratropic aldehyde
Inoue :HYDRATROP ALDEHYDE
John D. Walsh :Hydratropic Aldehyde
Moellhausen :hydratropaldehyde
98% min. artifical kosher
Odor:  fresh, green leafy-floral, tart, hyacinth
Flavor:  fresh aromatic, herbaceous, floral (hyacinth)
Penta :hydratropic aldehyde
SAFC Global® :2-Phenyl propionaldehyde
≥95%, FCC, Kosher, FG

Organoleptics :
Odor Type :green
Odor Strength :medium ,
recommend smelling in a 10.00 % solution or less
Odor Description:
at 10.00 % in dipropylene glycol.  
fresh sharp green hyacinth leaf lilac
Luebke, William tgsc, (1989)
Odor sample from :International Flavors & Fragrances Inc.
Substantivity :24  Hour(s)

Properties :
Appearence :colorless to pale yellow clear liquid
Food Chemicals Codex Listed :Yes
Specific Gravity :1.00800 @ 0.00 °C.
Refractive Index :1.51900 @ 0.00 °C.
Flash Ppoint : 169.00  °F.  TCC  ( 76.11 °C. )
logP (o/w) : 1.96

Safety :
Most important hazard(s) :Xi - Irritant
  R 36/38 - Irritating to skin and eyes.
S 02 - Keep out of the reach of children.
S 24/25 - Avoid contact with skin and eyes.
S 26 - In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
S 36 - Wear suitable protective clothing.
Human Experience : 2 % solution: no irritation or sensitization.
Oral Toxicity(LD50) : 
  Oral-Rat    2800.00  mg/kg
Food and Cosmetics Toxicology. Vol. 2, Pg. 327, 1964.

Dermal Toxicity(LD50) : 
  Skin-Rabbit  >5000.00  mg/kg
National Technical Information Service. Vol. OTS0572460

Inhalation Toxicity(LC50) : 
  Not determined
 

Safety in Use :
Category :flavor and fragrance agents
Maximised Survey-derived Daily Intakes (MSDI-EU) :110.00 (μg/capita/day)
Maximised Survey-derived Daily Intakes (MSDI-USA) :6.00 (μg/capita/day)
 
IFRA Critical Effect :Sensitization
Fragrance usage is IFRA RESTRICTED. View Standard for complete information.
Please review all IFRA documents for complete information. (QRA)
IFRA categories : limits in the finished product: (For a description of the categories, refer to the IFRA QRA Information Booklet.)
Category 1 :
See Note (1)
0.01 % (1)Category 2 : 0.01 %
Category 3 : 0.06 %Category 4 : 0.17 %
Category 5 : 0.09 %Category 6 :
See Note (1)
0.28 % (1)
Category 7 : 0.03 %Category 8 : 0.40 %
Category 9 : 1.90 %Category 10 : 2.50 %
Category 11 :See Note (2)
 Notes :
 

(1) IFRA would recommend that any material used to impart perfume or flavour in products intended for human ingestion should consist of ingredients that are in compliance with appropriate regulations for foods and food flavourings in the countries of planned distribution and, where these are lacking, with the recommendations laid down in the Code of Practice of IOFI (International Organisation of the Flavor Industry). Further information about IOFI can be found on its website (www.iofi.org).

 

(2) Category 11 includes all non-skin contact or incidental skin contact products. Due to the negligible skin contact from these types of products there is no justification for a restriction of the concentration of this fragrance ingredient in the finished product.

Recommendation for 2-phenyl propionaldehyde flavor usage levels up to :
  1.0000 ppm in the flavor.

Safety References :
European Food Safety Athority(efsa) :Flavor usage levels; Subacute, Subchronic, Chronic and Carcinogenicity Studies; Developmental / Reproductive Toxicity Studies; Genotoxicity Studies...
EPI System :view
IFRA :view standard
Cancer Citations :Search
Toxicology Citations :Search
Env. Mutagen Info. Center :Search
Canada Domestic Sub. List :Yes
EPA Chem. Sub. Inventory : Yes
 
WGK Germany :1
 
 
 
 
2-phenylpropanal
BioActivity Analysis :71370
(EINECS) Number :202-255-5
RTECS :CY1460000 for cas# 93-53-8
Chemidplus :000093538
EPA Substance Registry Services :93-53-8
dtp/nci :5231
 
 
 
(2R)-2-phenylpropanal
Chemidplus :1340-11-0
EPA Substance Registry Services :1340-11-0
 
 
 
(2S)-2-phenylpropanal
Chemidplus :34713-70-7
EPA Substance Registry Services :34713-70-7

References :
Leffingwell :chirality
 
2-phenylpropanal
NIST Chemistry WebBook :831065283
Pubchem :150184
 
(2R)-2-phenylpropanal
Pubchem :43760044
 
(2S)-2-phenylpropanal
Pubchem :588475

Cosmetics :
Cosmetic Uses : perfuming agents

Other :
Export Tariff Code :2912.29.5000
CosIng :cosmetic data
FDA Everything Added to Food in the United States (EAFUS)View
Synonyms :
 cumene aldehyde
alpha-formyl ethyl benzene
 hyacinthal
 hydratropa aldehyde
 hydratropaldehyde
 hydratropic aldehyde
 hydrotropic aldehyde
alpha-methyl benzene acetaldehyde
alpha-methyl phenyl acetaldehyde
alpha-methyl tolualdehyde
alpha-methyl-alpha-toluic aldehyde
2-phenyl propanal
alpha-phenyl propanal
2-phenyl propionaldehyde
alpha-phenyl propionaldehyde
2-phenyl-1-propanal
2-phenylpropanal

Soluble in :
 alcohol
 fixed oils

Insoluble in :
 water
 glycerin

Stability :
 alkalis
 bath foam
 hair spray
 non-discoloring in most media
 powder
 soap

Potential Blenders :    note
 acetaldehyde ethyl phenethyl acetalFL/FR
 amber carbinolFR
isoamyl benzoateFL/FR
alpha-amyl cinnamaldehydeFL/FR
isoamyl salicylateFL/FR
para-anisyl alcoholFL/FR
 benzoin resinoid siamFL/FR
 benzyl acetateFL/FR
 benzyl propionateFL/FR
 benzyl salicylateFL/FR
 bois de rose oil brazilFL/FR
 cinnamyl alcoholFL/FR
 citronellolFL/FR
 clove bud oilFL/FR
 clover nitrileFR
 coriander seed oilFL/FR
 cyclohexyl ethyl alcoholFL/FR
9-decen-1-olFL/FR
 dimethyl benzyl carbinolFL/FR
para-dimethyl hydroquinoneFL/FR
 diphenyl oxideFL/FR
 ethyl laurateFL/FR
 ethyl vanillinFL/FR
 floral pyranolFR
 gardenia oxideFR
 geraniolFL/FR
 green acetateFR
 heliotropinFL/FR
(Z)-3-hexen-1-yl salicylateFL/FR
alpha-hexyl cinnamaldehydeFL/FR
 hyacinth etherFR
 hydroxycitronellalFL/FR
 leerallFR
 linaloolFL/FR
laevo-linaloolFL/FR
 linalool oxideFL/FR
 linalyl acetateFL/FR
 methyl (E)-cinnamateFL/FR
 methyl dihydrojasmonateFL/FR
 methyl isoeugenolFL/FR
 muguet carboxaldehydeFR
beta-naphthyl ethyl etherFL/FR
 nerolFL/FR
 nerolidolFL/FR
 nonanal (aldehyde C-9)FL/FR
 nonanolFL/FR
 oakmoss absoluteFL/FR
 ocean propanalFL/FR
 peony alcoholFR
 phenethyl acetateFL/FR
 phenethyl alcoholFL/FR
 phenethyl phenyl acetateFL/FR
 phenethyl salicylateFL/FR
 phenyl acetaldehydeFL/FR
3-phenyl propionaldehydeFL/FR
 rhodinolFL/FR
 rose butanoateFL/FR
10-undecen-1-al (aldehyde C-11 undecylenic)FL/FR

Potential Uses :
 acacia cassie farnesianaFR
 aldehydicFR
 artichoke 
 blackberryFR
 carnation dianthus oeilletFR
 cherryFR
 cherry blossomFR
 chocolate cocoa 
 cinq fleurs forvil 
 crabapple blossomFR
 elder berryFR
 evergreenFR
 flowerFR
 frangipanni plumeriaFR
 freshFR
 fungus mushroomFR
 gardeniaFR
 genet genista broomFR
 grapefruitFR
 greenFR
 honey mielFR
 hyacinth jacintheFR
 jasminFR
 jonquil narcissus jonquillaFR
 leaf 
 lilac lilas syringaFR
 lilyFR
 magnoliaFR
 narcissus narcisseFR
 neroliFR
 nut walnutFL
 orangeFR
 peachFR
 pearFR
 powderFR
 pumpkin pieFR
 raspberryFR
 roseFR
 rose leafFL/FR
 sweet peaFR
 tangerineFR
 tea 
 tea greenFR
 tobaccoFR
 verbenaFR
 wallflowerFR

Natural Occurrence in :    note
 not found in nature  



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