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
jecfa number :1467
fl. number :05.038
molar refractivity :40.62 ± 0.3 cm3
parachor :331.1 ± 4.0 cm3
index of refraction :1.505 ± 0.02
surface tension :34.3 ± 3.0 dyne/cm
density :0.980 ± 0.06 g/cm3
polarizability :16.10 ± 0.5 10-24cm3
XlogP : 2.10
molecular weight : 134.1751000 (IUPAC)
formula :C9 H10 O
BioActivity Analysis :71370
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
parachor :331.1 ± 4.0 cm3
index of refraction :1.505 ± 0.02
surface tension :34.3 ± 3.0 dyne/cm
density :0.980 ± 0.06 g/cm3
polarizability :16.10 ± 0.5 10-24cm3
XlogP : 2.10
molecular weight : 134.1751000 (IUPAC)
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
parachor :331.1 ± 4.0 cm3
index of refraction :1.505 ± 0.02
surface tension :34.3 ± 3.0 dyne/cm
density :0.980 ± 0.06 g/cm3
polarizability :16.10 ± 0.5 10-24cm3
XlogP : 2.10
molecular weight : 134.1751000 (IUPAC)
formula :C9 H10 O
NMR Predictor :Predict
 
 
export tariff code :2912.29.5000
fda reg :172.515
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
Sigma-Aldrich-SAFC :2-Phenyl propionaldehyde
≥95%, FCC, Kosher, FG
organoleptics :
odor type :green
odor strength :medium ,
recommend smelling in a 10.00 % solution or less
odor description¹ :
at 10.00 % in dipropylene glycol.  		fresh sharp green hyacinth leaf lilac
odor sample from :International Flavors & Fragrances Inc.
substantivity :24  Hour(s)
properties :
appearence :colorless to pale yellow clear liquid
assay : 97.00 to 100.00 %   
Food Chemicals Codex Listed :Yes
specific gravity :1.00100 to 1.00900 @ 25.00 °C.
pounds per gallon - calc. : 8.329 to 8.396
specific gravity :1.00200 to 1.01000 @ 20.00 °C.
pounds per gallon - calc. : 8.347 to 8.414
refractive index :1.51800 to 1.52300 @ 20.00 °C.
boiling point : 92.00 to 94.00 °C. @ 12.00 mm Hg
boiling point : 222.00 °C. @ 760.00 mm Hg
acid value : 1.00  max.  KOH/g
flash point : 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 :
Maximised Survey-derived Daily Intakes (MSDI-EU) :110.00 (μg/capita/day)
Maximised Survey-derived Daily Intakes (MSDI-USA) :6.00 (μg/capita/day)
 
recommendation for 2-phenyl propionaldehyde fragrance usage levels up to :
  2.0000 % in the fragrance concentrate.
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
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
(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
fl. number :05.038
jecfa number :1467
NIST Chemistry WebBook :831065283
pubchem :150184
 
(2R)-2-phenylpropanal
pubchem :43760044
 
(2S)-2-phenylpropanal
pubchem :588475
Cosmetics :
Cosmetic uses : perfuming agents
other :
reference : Luebke, William tgsc, (1989)¹
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 :
 acetaldehyde ethyl phenethyl acetalFL/FR
 amber carbinolFR
isoamyl benzoateFL/FR
alpha-amyl cinnamaldehydeFL/FR
isoamyl salicylateFL/FR
para-anisyl alcoholFL/FR
 benzoin resinoidFL/FR
 benzyl acetateFL/FR
 benzyl propionateFL/FR
 benzyl salicylateFL/FR
 bois de rose oilFL/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
 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
 ionones 
 leerallFR
 linaloolFL/FR
laevo-linaloolFL/FR
 linalool oxideFL/FR
 linalyl acetateFL/FR
 methyl cinnamateFL/FR
 methyl dihydrojasmonateFL/FR
 methyl ionones 
 methyl isoeugenolFL/FR
 muguet carboxaldehydeFR
 musks 
beta-naphthyl ethyl etherFL/FR
 nerolFL/FR
 nerolidolFL/FR
 nonanalFL/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-alFL/FR
potential uses :
 acacia
 aldehydic
 artichoke
 blackberry
 broom genet genista
 carnation dianthus oeillet
 cherry
 cherry blossom
 chocolate cocoa
 cinq fleurs forvil
 crabapple blossom
 elderberry
 evergreen
 flower
 frangipanni plumeria
 fresh
 gardenia
 grapefruit
 green
 honey miel
 hyacinth jacinthe
 jasmin
 jonquil narcissus jonquilla
 leaf
 lilac lilas syringa
 lily
 magnolia
 mushroom
 narcissus narcisse
 neroli
 nut walnut
 orange
 peach
 pear
 powder
 pumpkin
 raspberry
 rose
 rose leaf
 sweet pea pois de senteur
 tamarind
 tea
 tea green tea
 tobacco tabac tabaco
 verbena verveine
 wallflower giroflee
natural occurrence in :
 not found in nature  



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