neryl formate
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IUPAC name :[(2Z)-3,7-dimethylocta-2,6-dienyl] formate
InChI :InChI=1/C11H18O2/c1-10(2)5-4-6-11(3)7-8-13-9-12/h5,7,9H,4,6,8H2,1-3H3/b11-7-
InChIKey :FQMZVFJYMPNUCT-XFFZJAGNBU
SMILES :CC(=CCC/C(=C\COC=O)/C)C
cas number :2142-94-1
(EINECS) number :218-401-6
fema number :2776
coe number :2060
jecfa number :55
fl. number :09.212
molar refractivity :54.74 ± 0.3 cm3
parachor :465.1 ± 4.0 cm3
index of refraction :1.458 ± 0.02
surface tension :28.8 ± 3.0 dyne/cm
density :0.908 ± 0.06 g/cm3
polarizability :21.70 ± 0.5 10-24cm3
XlogP : 2.20
molecular weight : 182.2594200 (IUPAC)
formula :C11 H18 O2
BioActivity Analysis :84026
NMR Predictor :Predict
 
 
export tariff code :2915.13.0000
fda reg :172.515

Suppliers :
Citrus and Allied Essences :neryl formate
95
Inoue :NERYL FORMATE
Penta :neryl formate
Vigon :Neryl Formate

organoleptics :
odor type :floral
odor strength :medium
odor description :¹
at 100.00 %.  
green rose geranium herbal fruity tea
odor sample from :CA Aromatics Company Inc.

properties :
appearence :colorless clear liquid
assay : 90.00 to 100.00 %   
Food Chemicals Codex Listed :No
specific gravity :0.91300 to 0.92000 @ 25.00 °C.
pounds per gallon - calc. : 7.597 to 7.655
refractive index :1.45600 to 1.45800 @ 20.00 °C.
boiling point : 220.00 to 225.00 °C. @ 760.00 mm Hg
vapor pressure :0.01330 mm/Hg @ 25.00 °C.
vapor density :>1 ( Air = 1 )
flash point : 210.00  °F.  TCC  ( 98.89 °C. )
logP (o/w) : 3.14

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 : 6 % solution: no irritation or sensitization.
Oral Toxicity(LD50) :
  Oral-Rat    >5000.00  mg/kg
(Moreno, 1975f)

Dermal Toxicity(LD50) :
  Skin-Rabbit  >5000.00  mg/kg

Inhalation Toxicity(LC50) :
  Not determined
 

safety in use :
Maximised Survey-derived Daily Intakes (MSDI-EU) :0.0061 (μg/capita/day)
Maximised Survey-derived Daily Intakes (MSDI-USA) :0.04 (μg/capita/day)
Structure Class :I
 
recommendation for neryl formate usage levels up to :
  10.0000 % in the fragrance concentrate.
recommendation for neryl formate usage levels up to :
  30.0000 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
 
 
 
 [(2Z)-3,7-dimethylocta-2,6-dienyl] formate
(EINECS) number :218-401-6
chemidplus :002142941
EPA Substance Registry Services :2142-94-1
dtp/nci :21736

references :
 [(2Z)-3,7-dimethylocta-2,6-dienyl] formate
fl. number :09.212
jecfa number :55
NIST Chemistry WebBook :3940191549
pubchem :10513576

Cosmetics :
Cosmetic uses : perfuming agents

other :
reference : Luebke, William tgsc, (1998)¹
CosIng :cosmetic data
VCF-Online: VCF Volatile Compounds in Food
synonyms :
(Z)-3,7-dimethyl-2,6-octadien-1-ol formate
cis-3,7-dimethyl-2,6-octadien-1-ol formate
(Z)-3,7-dimethyl-2,6-octadien-1-yl formate
cis-3,7-dimethyl-2,6-octadien-1-yl formate
(Z)-3,7-dimethyl-2,6-octadien-1-yl methanoate
cis-3,7-dimethyl-2,6-octadien-1-yl methanoate
[(2Z)-3,7-dimethylocta-2,6-dienyl] formate
 formic acid neryl ester
(Z)-geranyl formate
 neryl 2-methyl propanoate
(Z)-neryl formate
cis-neryl formate
 neryl methanoate

soluble in :
 alcohol
 water, very slightly

insoluble in :
 water

(odor and/or flavor) blends with :
6-acetoxydihydrotheaspirane
 allyl octanoate
alpha-amyl cinnamyl formate
 basil absolute sweet
 benzophenone
isobutyl angelate
isobutyl heptanoate
isobutyl methyl ketone
isobutyl quinoline
2-sec-butyl thiazole
4-butyl thiazole
alpha-campholenic aldehyde
 cassis pentanone
 chamomile oil
 chrysanthemum oxide
 cinnamyl formate
 citronellyl acetate
 citronellyl isovalerate
 citronellyl valerate
 citrus propanol
 cubeb oil
(-)-cubenol
 cuminaldehyde
isocyclogeraniol
gamma-damascone
 dibutyl sulfide
 dihydrorose oxide
 dill weed oil
 dill weed oil cuba
 dill weed oil reunion
 dimethyl benzyl carbinol
 dimethyl benzyl carbinyl butyrate
 dimethyl benzyl carbinyl formate
2,4-dimethyl-3-cyclohexene-1-methanol
 dipentene terpene hydrocarbon byproducts
 epoxy-2-decenal
 ethyl 3-hexenoate
 ethyl 4-pentenoate
 ethyl formate
(E)-ethyl geranate
 fresh carbaldehyde
 geranium absolute
 geranium oil africa
 geranium oil egypt
 geranium oil moroccan
 geranyl formate
 geranyl methyl tiglate
 geranyl octanoate
 gingergrass oil
 green ether
 heptanal
 heptanol
1-hepten-3-ol
 herbal cyclohexane
 herbal dioxane
 herbal heptane
(E,E)-2,4-hexadien-1-ol
(E)-4-hexen-1-ol
(Z)-4-hexen-1-ol
3-hexen-1-yl 2-methyl butyrate
(Z)-3-hexen-1-yl octanoate
(Z)-3-hexen-1-yl phenyl acetate
(Z)-3-hexen-1-yl salicylate
 hexyl hexanoate
 hop absolute
 hop oil
 hyacinth ether
 ivy leaf absolute
 leather cyclohexanol
 linalyl formate
 linalyl octanoate
 mango thiol
 methyl 2-(methyl thio) butyrate
 methyl benzyl disulfide
 methyl propyl trisulfide
(E)-6-methyl-3-hepten-2-one
 muguet carbinol
 narcissus acetate
 nonisyl formate
 nonyl acetate
 nonyl heptanoate
beta-ocimene
(E)-2-octen-1-al
3-octen-1-yl acetate
2-pentyl cyclopentanone
 perillaldehyde
 phenethyl butyl ether
 phenethyl formate
 phenethyl isopropyl ether
 phenethyl oxyacetaldehyde
 phenethyl tiglate
 phenyl propyl phenyl acetate
isophytol
 propyl hexanoate
4-isopropyl quinoline
isopropyl quinoline
2-propyl thiazole
isopulegol
 reseda absolute
 rose butanoate
(Z)-rose oxide
 rose pyran
 seaweed absolute
 theaspirane
 thyme absolute
 timber dioxolane
 treemoss absolute
 tricyclodecyl acetate
 tropical indene
 tropical oxathiane
 viridiflorol

(odor and/or flavor) used in :
 apple
 apricot
 citrus
 green
 guava
 herbal
 jasmin
 lemon
 mango
 neroli
 orange blossom fleur d'oranger
 papaya
 peach
 pineapple
 raspberry red raspberry
 rose
 rose white rose

natural occurrence in :
data pagechampaca concrete @ trace%
data pagegeranium leaf oil india @ 0.12%
data pagegeranium stem oil india @ 0.10%
data pagewormseed oil spain @ 0.02%



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