styralyl butyrate
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IUPAC name :1-phenylethyl butanoate
InChI :InChI=1/C12H16O2/c1-3-7-12(13)14-10(2)11-8-5-4-6-9-11/h4-6,8-10H,3,7H2,1-2H3
InChIKey :GGKADXREVJTZMF-UHFFFAOYAD
SMILES :CCCC(=O)OC(C)C1=CC=CC=C1
cas number :3460-44-4
(EINECS) number :222-409-5
fema number :2686
coe number :2083
jecfa number :803
fl. number :09.231
molar refractivity :56.11 ± 0.3 cm3
parachor :466.4 ± 4.0 cm3
index of refraction :1.494 ± 0.02
surface tension :34.4 ± 3.0 dyne/cm
density :0.998 ± 0.06 g/cm3
polarizability :22.24 ± 0.5 10-24cm3
XlogP : 3.30
molecular weight : 192.2542400 (IUPAC)
formula :C12 H16 O2
NMR Predictor :Predict
 
 
export tariff code :2915.60.0000
fda reg :172.515
Suppliers :
Inoue :STYRALYL BUTYRATE
Penta :styralyl butyrate
SAFC Global® :a-Methylbenzyl butyrate
≥99%, Kosher
Odor:  earthy; fruity
organoleptics :
odor type :fruity
odor strength :medium
odor description:
at 100.00 %.  		sweet fruity berry juicy earthy floral jasmin
odor description:
at 5.00 %.  		Sweet, fruity, berry-like with a juicy fruit and bubble gum character and a tropical fruity pulpy and over ripe fruit nectar like nuance
Mosciano, Gerard P&F 26, No. 3, 80, (2001)
taste description:
at 5.00 - 50.00 ppm.  		Heavy, fruity, plum-like with a rich tropical nectar nuance. It has juicy fruit and tutti frutti bubble gum-like nuances
Mosciano, Gerard P&F 26, No. 3, 80, (2001)
properties :
appearence :colorless clear oily liquid
assay : 98.00 to 100.00 %   
Food Chemicals Codex Listed :No
specific gravity :0.97000 to 1.01000 @ 25.00 °C.
pounds per gallon - calc. : 8.071 to 8.404
refractive index :1.47900 to 1.49300 @ 20.00 °C.
boiling point : 83.00 to 84.00 °C. @ 3.00 mm Hg
acid value : 1.00  max.  KOH/g
flash point : 229.00  °F.  TCC  ( 109.44 °C. )
logP (o/w) : 3.34
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.
Oral Toxicity(LD50) : 
  Not determined
Dermal Toxicity(LD50) : 
  Not determined
Inhalation Toxicity(LC50) : 
  Not determined
 
safety in use :
Category :flavor and fragrance agents
Maximised Survey-derived Daily Intakes (MSDI-EU) :1.10 (μg/capita/day)
Maximised Survey-derived Daily Intakes (MSDI-USA) :0.01 (μg/capita/day)
 
recommendation for styralyl butyrate fragrance usage levels up to :
  8.0000 % in the fragrance concentrate.
recommendation for styralyl butyrate flavor usage levels up to :
  50.0000 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
 
WGK Germany :1
 
 
 
 
1-phenylethyl butanoate
(EINECS) number :222-409-5
chemidplus :003460444
EPA Substance Registry Services :3460-44-4
references :
 
1-phenylethyl butanoate
fl. number :09.231
jecfa number :803
NIST Chemistry WebBook :1909850792
pubchem :10384378
other :
synonyms :
 butanoic acid 1-phenyl ethyl ester
 butyric acid alpha-methyl benzyl ester
alpha-methyl benzyl butyrate
 methyl phenyl carbinyl butyrate
alpha-phenethyl butyrate
1-phenyl ethyl butanoate
1-phenyl ethyl butyrate
1-phenyl-1-ethyl butanoate
1-phenylethyl butanoate
 styrallyl butyrate
soluble in :
 alcohol
 water, very slightly
insoluble in :
 water
potential blenders :    note
 allyl tiglateFL
 ambrette seed absoluteFL/FR
delta6-isoambrettolideFL/FR
isoamyl 3-methyl thiopropionateFL
isoamyl propionateFL/FR
3-benzyl-4-heptanoneFL/FR
 berry hexanoateFR
 blackberry thiophenoneFL/FR
 buchu mercaptanFL/FR
 butyl hexanoateFL/FR
 cassis pentanoneFL/FR
 citronellyl acetateFL/FR
alpha-damasconeFL/FR
 ethyl (E,Z)-2,4-decadienoateFL/FR
 ethyl 2-hydroxy-3-methyl valerateFL/FR
 ethyl 3-octenoateFL
 ethyl 3-oxohexanoateFL
 ethyl butyrateFL/FR
 ethyl methyl-para-tolyl glycidateFL/FR
 ethyl propionateFL/FR
 furfuryl isovalerateFL
 geranyl methyl tiglate 
 heliotropyl isobutyrateFL/FR
 heptanal dimethyl acetalFL/FR
(Z)-3-hexen-1-yl 2-methyl butyrateFL/FR
beta-iononeFL/FR
beta-ionone epoxideFL/FR
 jasmin cyclopentanoneFR
 maltyl isobutyrateFL/FR
dextro,laevo-menthyl acetateFL/FR
 methyl 2-(methyl thio) butyrateFL
 methyl 2-methyl valerateFL/FR
2-methyl butyl acetateFL/FR
 methyl furfuryl disulfideFL
 methyl thiomethyl butyrateFL
 nerolin fragarolFL/FR
(E)-5-nonen-2-oneFL
3-nonen-2-oneFL/FR
(E)-2-octen-1-yl butyrateFL/FR
(E)-2-octen-4-olFL
2-octen-4-oneFL/FR
 osmanthus absoluteFL/FR
 passiflora acetateFL/FR
1-penten-3-olFL/FR
 phenethyl acetateFL/FR
 pomegranate 
isopropenyl acetateFL/FR
 propyl formateFL/FR
 propyl isobutyrateFL/FR
 rose carboxylateFR
 thiogeraniolFL/FR
 tropical 3-thiobutyrateFL/FR
 tropical indeneFR
 tropical iononeFL/FR
 tropical thiazoleFL/FR
 valeraldehydeFL/FR
 vanilla carboxylateFL/FR
 viridiflorolFL/FR
potential uses :
 apple
 apricot
 banana
 blackberry
 blueberry
 bubblegum
 cherry
 fruit
 gardenia
 grape
 jasmin
 raspberry
 strawberry
 tropical
 tutti frutti
natural occurrence in :    note
 not found in nature  

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