geranyl benzoate
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IUPAC name :3,7-dimethylocta-2,6-dienyl benzoate
InChI :InChI=1/C17H22O2/c1-14(2)8-7-9-15(3)12-13-19-17(18)16-10-5-4-6-11-16/h4-6,8,10-12H,7,9,13H2,1-3H3
InChIKey :YDVXYTIIPGKIJP-UHFFFAOYAS
SMILES :94-48-4
cas number :94-48-4
(EINECS) number :202-337-0
beilstein number :3119464
fema number :2511
coe number :639
jecfa number :860
fl. number :09.767
molar refractivity :79.52 ± 0.3 cm3
parachor :636.9 ± 4.0 cm3
index of refraction :1.517 ± 0.02
surface tension :34.5 ± 3.0 dyne/cm
density :0.983 ± 0.06 g/cm3
polarizability :31.52 ± 0.5 10-24cm3
XlogP : 5.00
molecular weight : 258.3553800
formula :C17 H22 O2
NMR Predictor :Predict
 
 
IUPAC name :[(2E)-3,7-dimethylocta-2,6-dienyl] benzoate
InChI :InChI=1/C17H22O2/c1-14(2)8-7-9-15(3)12-13-19-17(18)16-10-5-4-6-11-16/h4-6,8,10-12H,7,9,13H2,1-3H3/b15-12+
InChIKey :YDVXYTIIPGKIJP-NTCAYCPXBN
SMILES :CC(=CCC/C(=C/COC(=O)C1=CC=CC=C1)/C)C
cas number :94-48-4  (E)
beilstein number :3119464
fema number :2511
molar refractivity :79.52 ± 0.3 cm3
parachor :636.9 ± 4.0 cm3
index of refraction :1.517 ± 0.02
surface tension :34.5 ± 3.0 dyne/cm
density :0.983 ± 0.06 g/cm3
polarizability :31.52 ± 0.5 10-24cm3
XlogP : 5.00
molecular weight : 258.3553800
formula :C17 H22 O2
NMR Predictor :Predict
 
 
export tariff code :2916.31.0002
fda reg :172.515
Suppliers :
Bedoukian Research :GERANYL BENZOATE
≥97.0%, FCC, Kosher
Odor:  Long-lasting rose, amber
Inoue :GERANYL BENZOATE S
Penta :geranyl benzoate
Sigma-Aldrich-SAFC :Geranyl benzoate
≥95%
Odor:  floral; sweet
organoleptics :
odor type :balsamic
odor strength :medium
odor description :
at 100.00 %.  		sweet amber ylang rose
properties :
appearence :colorless to yellow clear oily liquid
assay : 95.00 to 100.00 %   sum of isomers
equivalence factor for assay :129.08
Food Chemicals Codex Listed :Yes
specific gravity :0.98000 to 0.99000 @ 25.00 °C.
pounds per gallon - calc. : 8.155 to 8.238
refractive index :1.51400 to 1.52100 @ 20.00 °C.
boiling point : 305.00 °C. @ 760.00 mm Hg
boiling point : 198.00 to 200.00 °C. @ 15.00 mm Hg
acid value : 1.00  max.  KOH/g
vapor pressure :0.00100 mm/Hg @ 20.00 °C.
flash point : 230.00  °F.  TCC  ( 110.00 °C. )
logP (o/w) : 6.13
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.
Human experience : 2 % solution: no irritation or sensitization.
Oral Toxicity(LD50) :
  Oral-Rat    >5.00  gm/kg

Dermal Toxicity(LD50) :
  Skin-Rabbit  >5.00  gm/kg

Inhalation Toxicity(LC50) :
  Not determined
 
safety in use :
Maximised Survey-derived Daily Intakes (MSDI-EU) :3.40 (μg/capita/day)
Maximised Survey-derived Daily Intakes (MSDI-USA) :0.03 (μg/capita/day)
 
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" :
  4.0000 % Recommendation.
recommendation for geranyl benzoate usage levels up to :
  4.0000 % in the fragrance concentrate.
recommendation for geranyl benzoate 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
Canada Domestic Sub. List :Yes
EPA Chem. Sub. Inventory : Yes
 
WGK Germany :2
 
 
 
 3,7-dimethylocta-2,6-dienyl benzoate
(EINECS) number :202-337-0
RTECS :RG5925300 for 94-48-4
chemidplus :000094484
EPA Substance Registry Services :94-48-4
 [(2E)-3,7-dimethylocta-2,6-dienyl] benzoate
references :
 3,7-dimethylocta-2,6-dienyl benzoate
fl. number :09.767
jecfa number :860
pubchem :43118291
 [(2E)-3,7-dimethylocta-2,6-dienyl] benzoate
NIST Chemistry WebBook :592191142
pubchem :197198
Cosmetics :
Cosmetic uses : perfuming agents
other :
CosIng :cosmetic data
VCF-Online: VCF Volatile Compounds in Food
synonyms :
 benzoic acid geraniol ester
 benzoic acid geranyl ester
 dimethyl-2,6-octadien-1-yl benzoate
(E)-3,7-dimethyl-2,6-octadien-1-yl benzoate
trans-3,7-dimethyl-2,6-octadien-1-yl benzoate
3,7-dimethylocta-2,6-dienyl benzoate
[(2E)-3,7-dimethylocta-2,6-dienyl] benzoate
 geraniol benzoate
(E)-geranyl benzoate
(E)-neryl benzoate
soluble in :
 alcohol
insoluble in :
 water
(odor and/or flavor) blends with :
 benzophenone
 benzyl methyl ether
 bois de rose oil
 cananga oil
 champaca absolute
 citronellyl acetone
 coranol
para-cresyl caprylate
 cubeb oil
 cyclohexyl crotonate
 cyclohexyl salicylate
 diethyl succinate
 dihydrogeranyl linalool
 dihydrolinalool
 dimethyl salicylate
3,6-dimethyl-3-octanol
 ethyl linalool
 ethyl linalyl acetal
 ethyl linalyl acetate
 ethyl linalyl ether
 ethyl ortho-anisate
 ethyl phenyl acetate
 floral undecenone
(E)-geranyl linalool
(Z)-3-hexen-1-yl benzoate
 ho leaf oil
 ho wood oil
beta-ionol
 linalool
dextro-linalool
laevo-linalool
 linalool oxide
 linalyl anthranilate
para-methyl anisole
 methyl benzoate
 octyl phenyl acetate
 phenethyl benzoate
 phenethyl cinnamate
1-phenethyl mercaptan
 phenoxyethanol
3-phenyl propyl propionate
1-phenyl-1-propanol
4-phenyl-3-buten-2-ol
(Z,E)-phytol
 prenyl benzoate
 terpinyl benzoate
 tetrahydrolinalool
 tuberose absolute
 tuberose absolute concrete
 tuberose acetate
 wallflower absolute
(odor and/or flavor) used in :
 amber
 apricot
 chypre
 fern fougere
 fixer
 geranium
 heather
 jasmin
 lavender
 peach
 pear
 rose
 rose red rose
 velvety
 violet
 ylang ylang cananga
natural occurrence in :
ylang ylang



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