fruity carboxylate
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Right Click Picture For More Options. (Safari 1.2 (v125) Compatible).
 
IUPAC name :(3aalpha,4beta,7beta,7aalpha)-octahydro-4,7-methano-3aH-indene-3a-carboxylic acid ethyl ester
InChI :InChI=1/C13H20O2/c1-2-15-12(14)13-7-3-4-11(13)9-5-6-10(13)8-9/h9-11H,2-8H2,1H3/t9-,10+,11+,13+/m0/s1
InChIKey :MGQPKOBPXHENPO-SBFPOUOMBA
SMILES :CCOC(=O)[C@@]12CCC[C@@H]1[C@H]3CC[C@@H]2C3
cas number :80623-07-0
(EINECS) number :407-520-0
molar refractivity :57.70 ± 0.3 cm3
parachor :477.9 ± 6.0 cm3
index of refraction :1.524 ± 0.02
surface tension :41.4 ± 3.0 dyne/cm
density :1.106 ± 0.06 g/cm3
polarizability :22.87 ± 0.5 10-24cm3
XlogP : 3.60
molecular weight : 208.2967000
formula :C13 H20 O2
 
 
IUPAC name :(3aalpha,4alpha,7alpha,7aalpha)-octahydro-4,7-methano-3aH-indene-3a-carboxylic acid ethyl ester
InChI :InChI=1/C13H20O2/c1-2-15-12(14)13-7-3-4-11(13)9-5-6-10(13)8-9/h9-11H,2-8H2,1H3/t9-,10+,11+,13+/m0/s1
InChIKey :MGQPKOBPXHENPO-SBFPOUOMBA
SMILES :CCOC(=O)[C@@]12CCC[C@@H]1[C@H]3CC[C@@H]2C3
cas number :80657-64-3
(EINECS) number :407-520-0
molar refractivity :57.70 ± 0.3 cm3
parachor :477.9 ± 6.0 cm3
index of refraction :1.524 ± 0.02
surface tension :41.4 ± 3.0 dyne/cm
density :1.106 ± 0.06 g/cm3
polarizability :22.87 ± 0.5 10-24cm3
XlogP : 3.60
molecular weight : 208.2967000
formula :C13 H20 O2
 
 
export tariff code :2916.20.0000
fda reg :unspecified
organoleptics :
odor type :fruity
odor strength :medium
odor description :¹
at 100.00 %.  		sweet fruity rum candy floral ripe
odor sample from :Kao Corporation
substantivity :144  Hour(s)
properties :
appearence :colorless clear liquid
assay : 98.00 to 100.00 %   sum of isomers
Food Chemicals Codex Listed :No
specific gravity :1.03400 to 1.05100 @ 20.00 °C.
pounds per gallon - calc. : 8.614 to 8.756
refractive index :1.48200 to 1.48800 @ 20.00 °C.
boiling point : 254.00 to 261.00 °C. @ 760.00 mm Hg
vapor pressure :0.01000 mm/Hg @ 25.00 °C.
flash point : 218.00  °F.  TCC  ( 103.33 °C. )
logP (o/w) : 3.59
safety :
most important hazard(s) : Xi - Irritant
Oral Toxicity(LD50) :
  Oral-Rat    >5.00  gm/kg

Dermal Toxicity(LD50) :
  Skin-Rabbit  >2.00  gm/kg

Inhalation Toxicity(LC50) :
  Not determined
 
safety in use :
 
recommendation for fruity carboxylate usage levels up to :
  5.0000 % in the fragrance concentrate.
recommendation for fruity carboxylate usage levels up to :
 not for flavor use.
safety references :
EPI System :view
Canada Domestic Sub. List :Yes
 
 
 
 (3aalpha,4beta,7beta,7aalpha)-octahydro-4,7-methano-3aH-indene-3a-carboxylic acid ethyl ester
(EINECS) number :407-520-0
chemidplus :080623070
EPA Substance Registry Services :80623-07-0
 
 
 (3aalpha,4alpha,7alpha,7aalpha)-octahydro-4,7-methano-3aH-indene-3a-carboxylic acid ethyl ester
(EINECS) number :407-520-0
chemidplus :080657643
EPA Substance Registry Services :80657-64-3
references :
 (3aalpha,4beta,7beta,7aalpha)-octahydro-4,7-methano-3aH-indene-3a-carboxylic acid ethyl ester
pubchem :734758
 (3aalpha,4alpha,7alpha,7aalpha)-octahydro-4,7-methano-3aH-indene-3a-carboxylic acid ethyl ester
NIST Chemistry WebBook :80657643
pubchem :734759
Cosmetics :
Cosmetic uses : perfuming agents
other :
reference : Luebke, William tgsc, (1991)¹
CosIng :cosmetic data
synonyms :
 ethyl hexahydro-4,7-methanoindane-3alpha-carboxylate
 ethyl-3aalpha,4alpha,7alpha,7aalpha-octahydro-4,7-methanoindene-3a-carboxylate
 ethyl-3aalpha,4beta,7beta,7aalpha-octahydro-4,7-methanoindene-3a-carboxylate
 fruitate
(3aalpha,4alpha, 7alpha,7aalpha)-octahydro-4,7-methano-3ah-indene-3a-carboxylic acid ethyl ester
(3aalpha,4beta,7beta,7aalpha)-octahydro-4,7-methano-3aH-indene-3a-carboxylic acid ethyl ester
soluble in :
 alcohol
insoluble in :
 water
stability :
 ph from 1.5 - 11
(odor and/or flavor) blends with :
 allyl amyl glycolate
 allyl cyclohexyl propionate
 allyl hexanoate
 almond oil
isoamyl acetate
isoamyl benzoate
isoamyl butyrate
isoamyl isovalerate
isoamyl salicylate
 amyris wood oil
para-anisyl acetate
 benzyl acetate
 benzyl alcohol
 benzyl cinnamate
 benzyl isobutyrate
 benzyl propionate
 blood orange oil
 bois de rose oil
isobutyl cinnamate
 cassia bark oil
 cinnamyl alcohol
 citronellyl acetate
 citrus carbaldehyde
 clary sage oil
 coriander seed oil
 cyclamen aldehyde
 cyclohexyl ethyl alcohol
gamma-decalactone
 ethyl (E,Z)-2,4-decadienoate
 ethyl acetoacetate
 ethyl butyrate
 ethyl cinnamate
 ethyl heptanoate
 eucalyptus oil
 fir needle oil
 floral pyranol
 galbanum oil
 gardenia oxide
 geranyl acetate
 grapefruit oil
 grapefruit pentanol
 green acetate
(Z)-3-hexen-1-ol
(Z)-3-hexen-1-yl acetate
(Z)-3-hexen-1-yl butyrate
(Z)-3-hexen-1-yl propionate
(Z)-3-hexen-1-yl tiglate
 hexyl 2-methyl butyrate
 hexyl acetate
 hexyl isovalerate
 hexyl tiglate
 leaf acetal
 lemon oil
 lime oil
 linalool
 linalool oxide
 linalyl acetate
 melon heptenal
 melon nonenoate
 methyl dihydrojasmonate
 methyl heptenone
 neryl acetate
 ocean propanal
(Z)-5-octen-1-ol
 orange oil
 peony alcohol
 petitgrain oil
 phenethyl acetate
 spearmint oil
 strawberry glycidate 1
 styralyl acetate
alpha-terpineol
alpha-terpinyl acetate
 tetrahydrolinalool
 tetrahydromyrcenol
gamma-undecalactone
 verbena oil
 violet methyl carbonate
 woody amylene
(odor and/or flavor) used in :
 apple
 apple blossom
 apple crabapple
 apple green apple
 apple red apple
 apricot
 arrack
 banana
 bark
 bergamot
 berry jam
 blossom tropical blossom
 bramble arctic bramble blackberry
 brandy
 briar sweet briar eglantine
 cassis black currant bud
 cheese romano cheese
 cheese swiss cheese
 cherry black cherry
 cherry blossom
 cider
 citronella
 citrus
 cloudberry bakeapple
 crabapple blossom
 date
 elderberry
 foliage
 gingergrass
 gooseberry
 grape
 grape white grape
 grapefruit
 grass green grass
 hibiscus
 iris blossom
 jackfruit
 jasmin
 kiwi
 kiwi blossom
 kumquat
 lavender
 licorice
 lychee soapberry
 mandarin
 mango
 marigold tagete
 mate
 melon watermelon muskmelon cantaloupe
 myrtle
 nectarine
 orange
 osmanthus
 papaya
 passion fruit
 peach
 peach blossom
 pear
 pear bartlett pear
 pear blossom
 pear emperor pear
 pineapple
 plum
 plum blossom
 plum greengage plum
 plum mirabelle plum
 plum mirabille blossom
 pomegranate
 rose
 rose wild rose
 rue
 rum butter rum
 sarsaparilla
 spearmint
 starfruit
 tangerine
 tarragon
 tea
 tropical
 tuberose tubereuse
 tutti frutti
 wine
 wintergreen
natural occurrence in :
not found in nature



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