| 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 | |||||||||||||||||||||||
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| 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 | |||||||||||||||||||||||
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| export tariff code : | 2916.20.0000 | |||||||||||||||||||||||
| fda reg : | unspecified | |||||||||||||||||||||||
organoleptics : | ||||||||||||||||||||||||
| odor type : | fruity | |||||||||||||||||||||||
| odor strength : | medium | |||||||||||||||||||||||
| odor description : at 100.00 %. | sweet fruity rum candy floral ripe | |||||||||||||||||||||||
| 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 | |||||||||||||||||||||||
| logp : | 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 | |||||||||||||||||||||||
| flash point ( Deg. F. ) : | 218.00 °F. TCC ( 103.33 °C. ) | |||||||||||||||||||||||
| 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 | |||||||||||||||||||||||
| (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 | |||||||||||||||||||||||
| NLM Chemical Carcinogenesis Research Information System : | 80623-07-0 | |||||||||||||||||||||||
| NLM Developmental and Reproductive Toxicity : | 80623-07-0 | |||||||||||||||||||||||
| NLM Env. Mutagen Info. Center : | 80623-07-0 | |||||||||||||||||||||||
| NLM GENetic TOXicology : | 80623-07-0 | |||||||||||||||||||||||
| (3aalpha,4alpha,7alpha,7aalpha)-octahydro-4,7-methano-3aH-indene-3a-carboxylic acid ethyl ester | ||||||||||||||||||||||||
| (EINECS) number : | 407-520-0 | |||||||||||||||||||||||
| chemidplus : | 80657-64-3 | |||||||||||||||||||||||
| EPA Substance Registry Services : | 80657-64-3 | |||||||||||||||||||||||
| NLM Chemical Carcinogenesis Research Information System : | 80657-64-3 | |||||||||||||||||||||||
| NLM Developmental and Reproductive Toxicity : | 80657-64-3 | |||||||||||||||||||||||
| NLM Env. Mutagen Info. Center : | 80657-64-3 | |||||||||||||||||||||||
| NLM GENetic TOXicology : | 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 | ||||||||||||||||||||||||
| pubchem : | 80657-64-3 | |||||||||||||||||||||||
other : | ||||||||||||||||||||||||
| synonyms : | |
| ethyl hexahydro-4,7-methanoindane-3alpha-carboxylate | |
| ethyl-3aalpha,4alpha,7alpha,7aalpha-octahydro-4,7-methano-indene-3a-carboxylate | |
| ethyl-3aalpha,4beta,7beta,7aalpha-octahydro-4,7-methano-indene-3a-carboxylate | |
| fruitate | |
| fruity carboxylate | |
| (3aalpha,4alpha, 7alpha,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 | |
| iso | amyl acetate |
| iso | amyl benzoate |
| iso | amyl butyrate |
| iso | amyl isovalerate |
| iso | amyl salicylate |
| amyris wood oil | |
| para- | anisyl acetate |
| benzyl acetate | |
| benzyl alcohol | |
| benzyl cinnamate | |
| benzyl isobutyrate | |
| benzyl propionate | |
| blood orange oil | |
| bois de rose oil | |
| iso | butyl 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 | |