prenyl salicylate
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IUPAC name :3-methylbut-2-enyl 2-hydroxybenzoate
InChI :InChI=1/C12H14O3/c1-9(2)7-8-15-12(14)10-5-3-4-6-11(10)13/h3-7,13H,8H2,1-2H3
InChIKey :MCAYDAOGSVHGEE-UHFFFAOYAM
SMILES :CC(=CCOC(=O)C1=CC=CC=C1O)C
cas number :68555-58-8
(EINECS) number :271-434-8
fl. number :09.696
molar refractivity :58.33 ± 0.3 cm3
parachor :469.5 ± 4.0 cm3
index of refraction :1.542 ± 0.02
surface tension :41.3 ± 3.0 dyne/cm
density :1.113 ± 0.06 g/cm3
polarizability :23.12 ± 0.5 10-24cm3
XlogP : 3.70
molecular weight : 206.2377600
formula :C12 H14 O3
NMR Predictor :Predict
 
 
export tariff code :2918.23.0000
fda reg :unspecified

Suppliers :
Berje :Prenyl Salicylate
Symrise :Prenyl salicylate
Odor:  floral, sweet-herbaceous, light woody accent

organoleptics :
odor type :floral
odor strength :medium
odor description :¹
at 100.00 %.  
floral herbal green orchid woody metallic
odor sample from :Bedoukian Research, Inc.
substantivity :192  Hour(s)

properties :
appearence :colorless to pale yellow clear liquid to solid
assay : 95.00 to 100.00 %   
Food Chemicals Codex Listed :No
specific gravity :0.97100 to 0.97800 @ 25.00 °C.
pounds per gallon - calc. : 8.080 to 8.138
refractive index :1.50100 to 1.51200 @ 20.00 °C.
boiling point : 370.00 °C. @ 760.00 mm Hg
flash point : 154.00  °F.  TCC  ( 67.78 °C. )
logP (o/w) : 4.14

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) :
  Oral-Rat    3200.00  mg/kg
(Moreno, 1978k)

Dermal Toxicity(LD50) :
  Skin-Rabbit  >5000.00  mg/kg
Food and Chemical Toxicology. Vol. 20, Pg. 821, 1982.

Inhalation Toxicity(LC50) :
  Not determined
 

safety in use :
Maximised Survey-derived Daily Intakes (MSDI-EU) :0.011 (μg/capita/day)
 
recommendation for prenyl salicylate usage levels up to :
  20.0000 % in the fragrance concentrate.

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 :2
 
 
 
 3-methylbut-2-enyl 2-hydroxybenzoate
(EINECS) number :271-434-8
chemidplus :068555588
EPA Substance Registry Services :68555-58-8

references :
 3-methylbut-2-enyl 2-hydroxybenzoate
fl. number :09.696
NIST Chemistry WebBook :1515054599
pubchem :188720

Cosmetics :
Cosmetic uses : perfuming agents

other :
reference : Luebke, William tgsc, (1991)¹
CosIng :cosmetic data
synonyms :
3-methyl-2-buten-1-yl salicylate
3-methyl-2-butenyl 2-hydroxybenzoate
3-methylbut-2-enyl 2-hydroxybenzoate
2-isopentenyl salicylate

soluble in :
 alcohol

insoluble in :
 water

(odor and/or flavor) blends with :
 amyl salicylate
isoamyl salicylate
 anise indene
3-benzyl-4-heptanone
beta-bisabolol
isoborneol
 bornyl 2-methyl butyrate
isobornyl acetate
 bornyl butyrate
beta-bourbonene
isobutyl benzyl carbinol
 butyl tiglate
delta-cadinene
gamma-cadinene
alpha-cadinol
 camphene
(+)-camphene
dextro-camphor
 carnation absolute
 carrot seed oil spain
 chamomile isobutyrate
 chrysanthemum ketone
 cinnamon acrolein
 cistus oil
 coriander oleoresin
 coriander seed absolute
 coriander seed oil
 currant bud absolute black
isocyclocitral
2-decalinyl acetate
8,9-dehydrotheaspirone
 dihydro-beta-ionol
3',4'-dimethoxyacetophenone
 dimethyl salicylate
2,4-dimethyl-3-cyclohexene-1-methanol
 ethyl linalool
 ethyl linalyl acetal
10-epi-gamma-eudesmol
 green methanoindene
2-heptanol
 heptyl formate
 herbal pyran
 herbal undecanone
(E)-2-hexen-1-yl salicylate
 ho wood oil
 immortelle flower oil
beta-ionol
(Z)-jasmone
 karo karounde absolute
 lavandin oil
 lavender absolute
 lavender concrete
 lavender oil france
 lavender oil greece
 lepidine
 marine formate
 methyl beta-ionone
2-methyl butyl salicylate
 methyl cyclogeranate
 methyl hexyl ketone
para-methyl hydratropaldehyde
1-methyl pyrrole
 muhuhu wood oil
gamma-muurolene
 myrtle oil
 nonisyl propionate
(Z)-beta-ocimene
 parsley leaf oil
 patchouli ethanone
 patchouli indene
 pennyroyal oil
 petitgrain bigarade oil
isophytol
 polylimonene
4-isopropyl-2-cyclohexenone
 safrole
 sassafras oil
 spicy carbonate
 spruce oil
 tansy leaf oil dutch
 tea leaf absolute
 terpinyl isobutyrate
 thyme oil wild or creeping
 tricyclodecenyl propionate
 woody amylene
 woody ketone

(odor and/or flavor) used in :
 banana
 fern fougere
 gardenia
 green
 herbal
 jasmin
 leather
 orchid

natural occurrence in :
not found in nature



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