propyl benzoate
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IUPAC name :propyl benzoate
InChI :InChI=1/C10H12O2/c1-2-8-12-10(11)9-6-4-3-5-7-9/h3-7H,2,8H2,1H3
InChIKey :UDEWPOVQBGFNGE-UHFFFAOYAH
SMILES :CCCOC(=O)C1=CC=CC=C1
cas number :2315-68-6
(EINECS) number :219-020-8
fema number :2931
coe number :677
jecfa number :853
fl. number :09.776
molar refractivity :47.29 ± 0.3 cm3
parachor :391.6 ± 4.0 cm3
index of refraction :1.501 ± 0.02
surface tension :35.6 ± 3.0 dyne/cm
density :1.024 ± 0.06 g/cm3
polarizability :18.74 ± 0.5 10-24cm3
XlogP : 2.70
molecular weight : 164.2010800 (IUPAC)
formula :C10 H12 O2
BioActivity Analysis :132360
pherobase :view
NMR Predictor :Predict
 
 
export tariff code :2916.31.0000
fda reg :172.515
Suppliers :
Grau Aromatics :PROPYL-BENZOATE
NI, Kosher
Inoue :PROPYL BENZOATE
Penta :propyl benzoate
organoleptics :
odor type :balsamic
odor strength :medium
odor description:
at 100.00 %.  		balsam nutty
taste description:
fruity nutty
properties :
appearence :colorless clear oily liquid
assay : 98.00 to 100.00 %   
Food Chemicals Codex Listed :No
specific gravity :1.02000 to 1.02600 @ 25.00 °C.
pounds per gallon - calc. : 8.487 to 8.537
refractive index :1.49800 to 1.50300 @ 20.00 °C.
melting point : -52.00 to -51.00 °C. @ 760.00 mm Hg
boiling point : 229.00 to 231.00 °C. @ 760.00 mm Hg
boiling point : 135.00 to 136.00 °C. @ 50.00 mm Hg
acid value : 1.00  max.  KOH/g
flash point : 207.00  °F.  TCC  ( 97.22 °C. )
logP (o/w) : 3.01
safety :
most important hazard(s) :None - None found.
  S 02 - Keep out of the reach of children.
S 24/25 - Avoid contact with skin and eyes.
Oral Toxicity(LD50) :
  Not determined
Dermal Toxicity(LD50) :
  Not determined
Inhalation Toxicity(LC50) :
  Not determined
 
safety in use :
Maximised Survey-derived Daily Intakes (MSDI-EU) :0.012 (μg/capita/day)
Maximised Survey-derived Daily Intakes (MSDI-USA) :0.30 (μg/capita/day)
Structure Class :I
 
limits in the finished product for - "leave on the skin contact" :
  0.5000 % Recommendation.
limits in the finished product for - "wash off the skin contact" :
  0.5000 % Recommendation.
limits in the finished product for - "no skin contact" :
  5.0000 % Recommendation.
recommendation for propyl benzoate fragrance usage levels up to :
  5.0000 % in the fragrance concentrate.
recommendation for propyl benzoate 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
EPA Chem. Sub. Inventory : Yes
 
WGK Germany :3
 
 
 
 
propyl benzoate
(EINECS) number :219-020-8
chemidplus :002315686
EPA Substance Registry Services :2315-68-6
dtp/nci :229333
references :
 
propyl benzoate
fl. number :09.776
jecfa number :853
NIST Chemistry WebBook :3538184987
pubchem :160063
Cosmetics :
Cosmetic uses : perfuming agents
preservatives
solvents
other :
CosIng :cosmetic data
VCF-Online: VCF Volatile Compounds in Food
FDA Everything Added to Food in the United States (EAFUS)View
synonyms :
 benzoic acid propyl ester
N-propyl benzene carboxylate
soluble in :
 alcohol
 water, 351 mg/L @ 25C
insoluble in :
 water
potential blenders :
 allyl 2-ethyl butyrateFL
alpha-amyl cinnamyl acetateFL/FR
 benzyl acetoneFL/FR
 butyl benzoateFL/FR
isobutyl cinnamateFL/FR
 cinnamyl anthranilateFR
 cinnamyl butyrateFL/FR
(E)-cinnamyl butyrateFL/FR
 cinnamyl formateFL/FR
 cinnamyl propionateFL/FR
 coconut absoluteFL/FR
 ethyl cinnamateFL/FR
(E,E)-2,4-heptadien-1-olFL
 hexyl cinnamateFL/FR
2-methyl quinoxalineFL
3-methyl-2-buten-1-alFL
 octyl benzoateFR
3-phenyl propyl isobutyrateFL/FR
 phenyl salicylateFL
 prenyl benzoateFL/FR
 propyl 2-furan acrylateFL/FR
 santalyl butyrateFR
 spicy acetoacetateFL/FR
 terpinyl butyrateFL/FR
potential uses :
 balsam
 cranberry
 date
 huckleberry bilberry
 labdanum
 leather
 oakmoss mousse de chene
 peach
 preservatives
 solvents
natural occurrence in :
 magnolia grandiflora S
 michelia figo S
 selinocarpus parvifolius S



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