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 (IUPAC)
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 (IUPAC)
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
Can be used to extend the odor of rose and geranium compositions.
Flavor:  amber
Used in fruit cocktail, pear, peach, apricot and cherry flavors.
Inoue :GERANYL BENZOATE S
Penta :geranyl benzoate
SAFC Global® :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 :
Category :flavor and fragrance agents
Maximised Survey-derived Daily Intakes (MSDI-EU) :3.40 (μg/capita/day)
Maximised Survey-derived Daily Intakes (MSDI-USA) :0.03 (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" :
  4.0000 % Recommendation.
recommendation for geranyl benzoate fragrance usage levels up to :
  4.0000 % in the fragrance concentrate.
recommendation for geranyl benzoate flavor 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 cas# 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
RIFM :listed
FMA :listed
FDA Everything Added to Food in the United States (EAFUS)View
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
potential blenders :    note
 benzophenoneFL/FR
 benzyl methyl etherFL/FR
 bois de rose oilFL/FR
 cananga oilFL/FR
 champaca absoluteFR
 citronellyl acetoneFL/FR
 coranolFR
para-cresyl caprylateFL/FR
 cubeb oilFL/FR
 cyclohexyl crotonateCS
 cyclohexyl salicylateFR
 diethyl succinateFL/FR
 dihydrogeranyl linaloolFR
 dihydrolinaloolFL/FR
 dimethyl salicylateFL/FR
3,6-dimethyl-3-octanolFL/FR
 ethyl linaloolFR
 ethyl linalyl acetalFR
 ethyl linalyl acetateFR
 ethyl linalyl etherFL/FR
 ethyl ortho-anisateFL/FR
 ethyl phenyl acetateFL/FR
 floral undecenoneFR
(E)-geranyl linaloolFL/FR
(Z)-3-hexen-1-yl benzoateFL/FR
 ho leaf oilFR
 ho wood oilFR
beta-ionolFL/FR
 linaloolFL/FR
dextro-linaloolFL/FR
laevo-linaloolFL/FR
 linalool oxideFL/FR
 linalyl anthranilateFL/FR
para-methyl anisoleFL/FR
 methyl benzoateFL/FR
 octyl phenyl acetateFL/FR
 phenethyl benzoateFL/FR
 phenethyl cinnamateFL/FR
1-phenethyl mercaptanFL
 phenoxyethanolFL/FR
3-phenyl propyl propionateFL/FR
1-phenyl-1-propanolFL/FR
4-phenyl-3-buten-2-olFL/FR
(Z,E)-phytolFL/FR
 prenyl benzoateFL/FR
 terpinyl benzoateFR
 tetrahydrolinaloolFL/FR
 tuberose absoluteFL/FR
 tuberose absolute concreteFL/FR
 tuberose acetateFR
 wallflower absoluteFR
potential uses :
 amber
 apricot
 chypre
 fern fougere
 fixer
 geranium
 heather
 jasmin
 lavender
 peach
 pear
 rose
 rose red rose
 velvety
 violet
 ylang ylang cananga
natural occurrence in :    note
 ylang ylang S

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