2-ethyl octine carbonate
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IUPAC name :ethyl non-2-ynoate
InChI :InChI=1/C11H18O2/c1-3-5-6-7-8-9-10-11(12)13-4-2/h3-8H2,1-2H3
InChIKey :BFZNMUGAZYAMTG-UHFFFAOYAF
SMILES :CCCCCCC#CC(=O)OCC
cas number :10031-92-2
(EINECS) number :233-098-0
fema number :2448
coe number :480
jecfa number :1352
fl. number :09.157
molar refractivity :52.79 ± 0.3 cm3
parachor :472.6 ± 4.0 cm3
index of refraction :1.448 ± 0.02
surface tension :33.2 ± 3.0 dyne/cm
density :0.925 ± 0.06 g/cm3
polarizability :20.92 ± 0.5 10-24cm3
XlogP : 4.30
molecular weight : 182.2594200 (IUPAC)
formula :C11 H18 O2
BioActivity Analysis :448709
NMR Predictor :Predict
 
 
export tariff code :2916.19.6000
fda reg :172.515
Suppliers :
Penta :ethyl-2-nonynoate
SAFC Global® :Ethyl 2-nonynoate
≥98%, Kosher
Odor:  green; violet
organoleptics :
odor type :floral
odor strength :high ,
recommend smelling in a 1.00 % solution or less
odor description:
at 1.00 % in dipropylene glycol.  		violet leaves green floral
properties :
appearence :colorless clear liquid
assay : 98.00 to 100.00 %   sum of isomers
Food Chemicals Codex Listed :No
specific gravity :0.89800 to 0.90800 @ 25.00 °C.
pounds per gallon - calc. : 7.472 to 7.555
refractive index :1.44300 to 1.45300 @ 20.00 °C.
boiling point : 121.00 to 122.00 °C. @ 13.00 mm Hg
boiling point : 85.00 °C. @ 2.00 mm Hg
vapor pressure :0.02300 mm/Hg @ 25.00 °C.
vapor density :>1 ( Air = 1 )
flash point :> 220.00  °F.  TCC  ( > 104.44 °C. )
logP (o/w) : 4.62
safety :
most important hazard(s) :Xi - Irritant
  R 36/37/38 - Irritating to eyes, respiratory system, and skin.
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.
Human experience : 2 % solution: no irritation or sensitization.
Oral Toxicity(LD50) : 
  Oral-Rat    2850.00  mg/kg

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

Inhalation Toxicity(LC50) : 
  Not determined
 
safety in use :
Category :flavoring agents
 
IFRA critical Effect :Sensitization
recommendation for 2-ethyl octine carbonate fragrance usage levels up to :
 PROHIBITED : Should not be used as a fragrance ingredient.
recommendation for 2-ethyl octine carbonate flavor usage levels up to :
  1.2000 ppm in the flavor.
safety references :
EPI System :view
IFRA :IFRA - ( Found under : Esters of 2-nonynoic acid )
Canada Domestic Sub. List :Yes
EPA Chem. Sub. Inventory : Yes
 
WGK Germany :3
 
 
 
 
ethyl non-2-ynoate
(EINECS) number :233-098-0
chemidplus :010031922
EPA Substance Registry Services :10031-92-2
dtp/nci :190985
references :
 
ethyl non-2-ynoate
fl. number :09.157
jecfa number :1352
NIST Chemistry WebBook :300113928
pubchem :197708
other :
RIFM :listed
FMA :listed
FDA Everything Added to Food in the United States (EAFUS)View
synonyms :
 ethyl 2-nonynoate
 ethyl non-2-ynoate
 ethyl nonynoate
2-ethyl octyn carbonate
2-ethyl octyne carbonate
2-nonynoic acid ethyl ester
soluble in :
 alcohol
insoluble in :
 water
potential blenders :    note
 acetaldehyde butyl phenethyl acetalFL/FR
 acetaldehyde di-(Z)-3-hexen-1-yl acetalFL/FR
 acetaldehyde ethyl phenethyl acetalFL/FR
 allyl anthranilateFL/FR
isoamyl 3-(2-furan) propionateFL/FR
 amyl benzoateFL/FR
 anisyl propanal / methyl anthranilate schiff's baseFR
 basil absolute sweetFL/FR
 benzyl methyl etherFL/FR
isobutyl benzyl carbinolFL/FR
alpha-butyl cinnamaldehydeFL/FR
 chrysanthemum oxideFL/FR
 cinnamyl formateFL/FR
 citral dimethyl acetalFL/FR
 citronellyl acetateFL/FR
 citronellyl propionateFL/FR
 clary sage absoluteFL/FR
 coranolFR
 cubeb oilFL/FR
 cumin carbinolFR
 cuminyl acetaldehydeFL/FR
neocyclocitralFR
 decanal propylene glycol acetalFL/FR
3-decanoneFL/FR
(E)-4-decen-1-alFL/FR
2-decen-1-alFL/FR
 dihydrolinaloolFL/FR
 dimethyl alpha-iononeFR
 dimethyl benzyl carbinolFL/FR
 dimethyl benzyl carbinyl butyrateFL/FR
 dimethyl succinateFL/FR
6,8-dimethyl-2-nonanolFR
3,6-dimethyl-3-octanolFL/FR
 earthy acetalFL/FR
 ethyl 2-benzyl butyrateFL/FR
 ethyl linaloolFR
 ethyl linalyl acetalFR
 ethyl linalyl acetateFR
 ethyl linalyl etherFL/FR
 ethyl methyl-para-tolyl glycidateFL/FR
 farnesyl acetateFL/FR
 floral butanalFR
 galbanum oil terpenelessFL/FR
 gardenia absoluteFR
 geranium absoluteFL/FR
 geranium oilFL/FR
 geranyl acetoneFL/FR
 geranyl isobutyrateFL/FR
 grapefruit pentanolFR
 heptyl cinnamateFL/FR
 herbal heptaneFR
(E)-2-hexen-1-alFL
2-hexen-1-alFL
3-hexen-1-alFL/FR
(E)-2-hexen-1-olFL/FR
(Z)-2-hexen-1-olFL/FR
2-hexen-1-olFL/FR
3-hexen-1-olFL/FR
(Z)-3-hexen-1-yl (Z)-3-hexenoateFL/FR
(E)-2-hexen-1-yl acetateFL/FR
(Z)-3-hexen-1-yl benzoateFL/FR
(Z)-3-hexen-1-yl lactateFL/FR
(Z)-3-hexen-1-yl methyl carbonateFL/FR
(Z)-3-hexen-1-yl salicylateFL/FR
 hexoxyacetaldehyde dimethyl acetalFR
alpha-hexyl cinnamaldehydeFL/FR
 ho leaf oilFR
 ho wood oilFR
 hyacinth absoluteFL/FR
 hydroxycitronellal diethyl acetalFL/FR
 ionones 
alpha-ionyl acetateFR
 irones 
 ivy carbaldehyde / methyl anthranilate schiff's baseFR
 ivy dioxolaneFR
 jasmin cyclopentanolFR
 jonquil absoluteFR
 leaf acetalFL/FR
 leafy acetalFL/FR
 linaloolFL/FR
dextro-linaloolFL/FR
laevo-linaloolFL/FR
 linalool oxideFL/FR
 linalyl anthranilateFL/FR
 marine hexaneFR
 methyl 2-undecynoateFL
 methyl cyclocitroneFR
 methyl heptine carbonateFL/FR
para-methyl hydratropaldehydeFL/FR
(E)-beta-methyl iononeFL/FR
iso-alpha-methyl iononeFL/FR
N-methyl iononeFL/FR
pseudomethyl iononeCS
pseudo-isomethyl iononeCS
(E)-alpha-methyl ionone (44-50%)FL/FR
(E)-alpha-methyl ionone (50-60%)FL/FR
alpha-isomethyl ionone (60% min.)FL/FR
alpha-isomethyl ionone (70% min.)FL/FR
(E)-alpha-methyl ionone (74-80%)FL/FR
alpha-isomethyl ionone (80% min.)FL/FR
alpha-isomethyl ionone (90% min.)FL/FR
 methyl ionone gamma supremeFL/FR
 methyl ionones 
 methyl octine carbonateFL/FR
3-methyl-3-pentanolFL
4-methyl-4-phenyl pentanoneFR
 mimosa absoluteFL/FR
 muguet undecadienalFR
 neroli oilFL/FR
 nerolidolFL/FR
3,6-nonadien-1-olFL/FR
(E,Z)-2,6-nonadien-1-yl acetateFL/FR
(E)-2-nonen-1-olFL/FR
2-nonyn-1-al dimethyl acetalFR
 ocean propanal / methyl anthranilate schiff's baseFR
 octanal dimethyl acetalFL/FR
(E)-2-octen-1-alFL/FR
(Z)-2-octen-1-al 
(Z)-5-octen-1-yl propionateFL/FR
 octyl oxyacetaldehydeFR
 octyl phenyl acetateFL/FR
 orange leaf absoluteFL/FR
 orris butenoneFR
 orris pyridineFR
 papaya isobutyrateFL/FR
 peach pivalateFR
 petitgrain combava oilCS
 phenyl acetaldehydeFL/FR
 phenyl acetaldehyde diisobutyl acetalFL/FR
3-phenyl propionaldehydeFL/FR
2-phenyl propionaldehyde ethylene glycol acetalFR
 plectranthus glandulosus hook f. leaf oil cameroon 
isopropyl phenyl propionaldehydeFR
isopulegyl formateFL/FR
 rose butanoateFL/FR
 rose leaf absoluteFL/FR
 styralyl acetateFL/FR
 styralyl formateFL/FR
 sweet pea absoluteFR
 terpinyl isobutyrateFL/FR
 tetrahydroionolFR
 tetrahydrolinaloolFL/FR
 tricyclodecenyl acetateFR
isovaleraldehyde propylene glycol acetalFL/FR
 violet decenolFR
 violet dienyneFR
 violet flower absoluteFL/FR
 violet leaf absoluteFL/FR
 violet leaf concreteFR
 violet methyl carbonateFR
 violet nitrileFR
 violet propanolFR
potential uses :
 cassie acacia farnesiana
 cucumber
 frangipanni plumeria
 freesia
 fruit
 green
 jasmin
 jonquil narcissus jonquilla
 leaf
 linden blossom limeflower tilleul
 orris iris
 reseda mignonette
 tuberose tubereuse
 violet
natural occurrence in :    note
 not found in nature  

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