styralyl propionate
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IUPAC name :1-phenylethyl propanoate
InChI :InChI=1/C11H14O2/c1-3-11(12)13-9(2)10-7-5-4-6-8-10/h4-9H,3H2,1-2H3
InChIKey :WCIQNYOXLZQQMU-UHFFFAOYAV
SMILES :CCC(=O)OC(C)C1=CC=CC=C1
cas number :120-45-6
(EINECS) number :204-397-3
beilstein number :1948418
fema number :2689
coe number :425
jecfa number :802
fl. number :09.144
molar refractivity :51.47 ± 0.3 cm3
parachor :426.6 ± 4.0 cm3
index of refraction :1.496 ± 0.02
surface tension :34.5 ± 3.0 dyne/cm
density :1.012 ± 0.06 g/cm3
polarizability :20.40 ± 0.5 10-24cm3
XlogP : 2.70
molecular weight : 178.2276600 (IUPAC)
formula :C11 H14 O2
NMR Predictor :Predict
 
 
IUPAC name :[(1R)-1-phenylethyl] propanoate
InChI :InChI=1/C11H14O2/c1-3-11(12)13-9(2)10-7-5-4-6-8-10/h4-9H,3H2,1-2H3/t9-/m1/s1
InChIKey :WCIQNYOXLZQQMU-SECBINFHBS
SMILES :CCC(=O)O[C@H](C)C1=CC=CC=C1
cas number :120-45-6  (R)
molar refractivity :51.47 ± 0.3 cm3
parachor :426.6 ± 4.0 cm3
index of refraction :1.496 ± 0.02
surface tension :34.5 ± 3.0 dyne/cm
density :1.012 ± 0.06 g/cm3
polarizability :20.40 ± 0.5 10-24cm3
XlogP : 2.70
molecular weight : 178.2276600 (IUPAC)
formula :C11 H14 O2
NMR Predictor :Predict
 
 
IUPAC name :[(1S)-1-phenylethyl] propanoate
InChI :InChI=1/C11H14O2/c1-3-11(12)13-9(2)10-7-5-4-6-8-10/h4-9H,3H2,1-2H3/t9-/m0/s1
InChIKey :WCIQNYOXLZQQMU-VIFPVBQEBP
SMILES :CCC(=O)O[C@@H](C)C1=CC=CC=C1
cas number :120-45-6  (S)
molar refractivity :51.47 ± 0.3 cm3
parachor :426.6 ± 4.0 cm3
index of refraction :1.496 ± 0.02
surface tension :34.5 ± 3.0 dyne/cm
density :1.012 ± 0.06 g/cm3
polarizability :20.40 ± 0.5 10-24cm3
XlogP : 2.70
molecular weight : 178.2276600 (IUPAC)
formula :C11 H14 O2
NMR Predictor :Predict
 
 
export tariff code :2915.50.3000
fda reg :172.515
Suppliers :
Berje :alpha-methyl benzyl propionate
IFF :Styralyl Propionate
≥98%
Odor:  Fresh, sweet, floral, rose note with green, rhubarb, fruity aspects.
Penta :alpha-methyl benzyl propionate
Sigma-Aldrich-SAFC :a-Methylbenzyl propionate
>98%
Odor:  gardenia; musty; earthy; green
Ungerer :Styralyl Propionate
Vigon :Styrallyl Propionate
Odor:  FRUITY-FLORAL, SWEET AND GREEN
organoleptics :
odor type :floral
odor strength :medium
odor description :¹
at 100.00 %.  		fresh sweet floral rose gardenia green weedy
odor sample from :Harrmann & Reimer Corporation
substantivity :6 hour(s) at 100.00 %
properties :
appearence :colorless clear liquid
assay : 98.00 to 100.00 %   sum of isomers
Food Chemicals Codex Listed :No
specific gravity :1.00200 to 1.01000 @ 25.00 °C.
pounds per gallon - calc. : 8.338 to 8.404
specific gravity :1.00301 to 1.01100 @ 20.00 °C.
pounds per gallon - calc. : 8.356 to 8.422
refractive index :1.48800 to 1.49200 @ 20.00 °C.
boiling point : 91.00 to 92.00 °C. @ 5.00 mm Hg
acid value : 1.00  max.  KOH/g
flash point : 202.00  °F.  TCC  ( 94.44 °C. )
logP (o/w) : 2.99
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 : 10 % solution: no irritation or sensitization.
Oral Toxicity(LD50) :
  Gavage-Rat   [sex: M,F]  5.20  ml/kg
(Levenstein, 1973e)

Dermal Toxicity(LD50) :
  Skin-Rabbit  >5000.00  mg/kg
Food and Cosmetics Toxicology. Vol. 14, Pg. 613, 1976.

Inhalation Toxicity(LC50) :
  Not determined
 
safety in use :
Maximised Survey-derived Daily Intakes (MSDI-EU) :0.97 (μg/capita/day)
Maximised Survey-derived Daily Intakes (MSDI-USA) :27.00 (μg/capita/day)
 
recommendation for styralyl propionate usage levels up to :
  8.0000 % in the fragrance concentrate.
recommendation for styralyl propionate usage levels up to :
  10.0000 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
Canada Domestic Sub. List :Yes
EPA Chem. Sub. Inventory : Yes
 
WGK Germany :1
 
 
 
 1-phenylethyl propanoate
(EINECS) number :204-397-3
RTECS :DP0620000 for 120-45-6
chemidplus :000120456
EPA Substance Registry Services :120-45-6
dtp/nci :406571
 [(1R)-1-phenylethyl] propanoate
 [(1S)-1-phenylethyl] propanoate
references :
 1-phenylethyl propanoate
fl. number :09.144
jecfa number :802
NIST Chemistry WebBook :8240580
pubchem :151582
 [(1R)-1-phenylethyl] propanoate
pubchem :43559587
 [(1S)-1-phenylethyl] propanoate
pubchem :43559586
Cosmetics :
Cosmetic uses : perfuming agents
other :
reference : Luebke, William tgsc, (1987)¹
CosIng :cosmetic data
VCF-Online: VCF Volatile Compounds in Food
synonyms :
alpha-methyl benzene methanol propanoate
alpha-methyl benzyl alcohol propionate
alpha-methyl benzyl propanoate
alpha-methyl benzyl propionate
 methyl phenyl carbinyl propionate
1-phenyl ethyl propionate
 phenyl methyl carbinyl propionate
1-phenyl-1-ethyl propionate
1-phenylethyl propanoate
 propionic acid alpha-methyl benzyl ester
 styrallyl propionate
soluble in :
 alcohol
insoluble in :
 water
stability :
 acid cleaner
 alcoholic lotion
 deo stick
 detergent perborate
 fabric softener
 hard surface cleaner
 non-discoloring in most media
 shampoo
 soap
(odor and/or flavor) blends with :
 allyl octanoate
isoamyl undecylenate
para-anisyl alcohol
 benzyl alcohol
 benzyl hexanoate
alpha-benzylidene methional
 butyl benzyl ether
 cassie absolute
 cassie concrete
 citronellal
 citronellyl acetate
 citronellyl propionate
(E)-alpha-damascone
(Z)-alpha-damascone
gamma-damascone
isodecanal
(Z)-4-decen-1-yl acetate
 dihydrocarvyl acetate
 dimethyl benzyl carbinol
 ethyl formate
(E)-ethyl geranate
(E)-ethyl tiglate
 farnesyl acetate
 floral pyran
 frangipani absolute pink
 gardenia absolute
 gardenia acetal
 gardenia decalone
 gardenia oxide
 gardenia pentyl acetate
 geranium absolute
 geranyl acetate
 geranyl formate
(E)-geranyl linalool
 globulol
 green dioxolane
 green methanoindene
 hawthorn ethanol
2-heptyl tetrahydrofuran
 herbal ketone
(Z)-3-hexen-1-yl phenyl acetate
para-jasmone
 leafy oxime
 leather cyclohexanol
 mango thiol
 methyl 10-undecenal
2-methyl octanal
4-methyl-4-phenyl pentanone
5-methyl-5-hexen-2-one
 muguet carbinol
 musk acetate
 narcissus acetate
 neryl acetate
 neryl isovalerate
 nonanal diethyl acetal
 nonanol
2-nonanone
 nonyl acetate
 phenethyl acetate
 phenethyl anthranilate
 phenethyl butyl ether
 phenethyl formate
 phenethyl isopropyl ether
 phenethyl oxyacetaldehyde
 phenethyl phenyl acetate
 phenethyl salicylate
 phenethyl tiglate
 phenyl acetaldehyde
 phenyl acetaldehyde digeranyl acetal
 phenyl acetic acid
 phenyl glycol diacetate
 phenyl propyl phenyl acetate
 propyl hexanoate
 rose acetate
 rose butanoate
(Z)-rose oxide
laevo-rose oxide
 rose pyran
 spruce needle absolute
 strawberry glycidate 2
 styralyl acetate
 styralyl alcohol
 styralyl formate
4-(para-tolyl)-2-butanone
3,5,5-trimethyl hexanol
 tropical oxathiane
(E)-2-undecen-1-ol
2-undecen-1-ol
(odor and/or flavor) used in :
 apple green apple
 citrus
 gardenia
 grapefruit
 green
 guava
 herbal
 jasmin
 melon watermelon muskmelon cantaloupe
 passion fruit
 plum
 rose
 tomato
natural occurrence in :
beer
mint
passion fruit



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