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| IUPAC name : | 2-[(3S,5R,8S)-3,8-dimethyl-1,2,3,4,5,6,7,8-octahydroazulen-5-yl]propan-2-yl butanoate |
| InChI : | InChI=1/C19H32O2/c1-6-7-18(20)21-19(4,5)15-10-8-13(2)16-11-9-14(3)17(16)12-15/h13-15H,6-12H2,1-5H3/t13-,14-,15+/m0/s1 |
| InChIKey : | FZRQHSNXHSRRMX-SOUVJXGZBQ |
| SMILES : | CCCC(=O)OC(C)(C)[C@@H]1CC[C@@H](C2=C(C1)[C@H](CC2)C)C |
| cas number : | 73003-91-5 |
| (EINECS) number : | 277-213-2 |
| molar refractivity : | 87.18 ± 0.4 cm3 |
| parachor : | 727.9 ± 6.0 cm3 |
| index of refraction : | 1.488 ± 0.03 |
| surface tension : | 33.7 ± 5.0 dyne/cm |
| density : | 0.96 ± 0.1 g/cm3 |
| polarizability : | 34.56 ± 0.5 10-24cm3 |
| XlogP : | 5.60 |
| molecular weight : | 292.4561800 |
| formula : | C19 H32 O2 |
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| export tariff code : | 2915.60.0000 |
| fda reg : | unspecified |
organoleptics :
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| odor type : | balsamic |
| odor strength : | medium |
odor description :
at 100.00 %. | rose plum animal balsamic woody |
properties :
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| appearence : | colorless to pale yellow clear liquid |
| assay : | 95.00 to 100.00 %
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| Food Chemicals Codex Listed : | No |
| specific gravity : | 0.99000 @ 25.00 °C.
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| refractive index : | 1.49500 @ 25.00 °C.
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| boiling point : | 315.00 °C. @ 760.00 mm Hg
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| flash point : | 219.00 °F. TCC ( 103.89 °C. )
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| logP (o/w) : | 6.71 |
safety :
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| Oral Toxicity(LD50) : | | |
Not determined
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| Dermal Toxicity(LD50) : | | |
Not determined
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| Inhalation Toxicity(LC50) : | | |
Not determined
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safety in use :
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| recommendation for guaiyl butyrate usage levels up to : | | | 8.0000 % in the fragrance concentrate.
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| recommendation for guaiyl butyrate usage levels up to : | | | not for flavor use.
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safety references :
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| EPI System : | view |
| EPA Chem. Sub. Inventory : | Yes |
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| | | |
| | 2-[(3S,5R,8S)-3,8-dimethyl-1,2,3,4,5,6,7,8-octahydroazulen-5-yl]propan-2-yl butanoate
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| (EINECS) number : | 277-213-2 |
| chemidplus : | 073003915 |
| EPA Substance Registry Services : | 73003-91-5 |
references :
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| | 2-[(3S,5R,8S)-3,8-dimethyl-1,2,3,4,5,6,7,8-octahydroazulen-5-yl]propan-2-yl butanoate
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| pubchem : | 752608 |
other :
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synonyms :
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| | butanoic acid 1-methyl-1-((3S,5R,8S)-1,2,3,4,5,6,7,8-octahydro-3,8-dimethyl-5-azulenyl) ethyl ester | | 2-((3S,5R,8S)-3,8- | dimethyl-1,2,3,4,5,6,7,8-octahydroazulen-5-yl) propan-2-yl butanoate | | 2-[(3S,5R,8S)-3,8- | dimethyl-1,2,3,4,5,6,7,8-octahydroazulen-5-yl]propan-2-yl butanoate | | | guaiol butyrate | | (3S-(3alpha,5alpha,8alpha))-1- | methyl-1-(1,2,3,4,5,6,7,8-octahydro-3,8-dimethyl azulen-5-yl) ethyl butyrate |
soluble in :
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| | alcohol |
insoluble in :
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| | water |
(odor and/or flavor) blends with :
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| iso | amyl formate |
| iso | amyl undecylenate |
| para- | anisyl acetate |
| para- | anisyl butyrate |
| para- | anisyl phenyl acetate |
| | apple crotonate |
| | apricot isobutyrate |
| | benzoin absolute siam |
| | benzoin resinoid siam |
| 1- | benzoyl acetone |
| | benzyl alcohol |
| 3- | benzyl-4-heptanone |
| laevo- | bornyl acetate |
| | butyl anthranilate |
| | butyl benzyl ether |
| | butyl formate |
| | cananga oil |
| | cananga oil china |
| | cardamom seed oil |
| | citronellyl formate |
| | citronellyl propionate |
| | conifer acetate |
| | copaiba balsam |
| beta- | damascenone |
| (E)-alpha- | damascone |
| (E)-beta- | damascone |
| (Z)-alpha- | damascone |
| (Z)-beta- | damascone |
| beta- | damascone |
| gamma- | damascone |
| iso | decanal |
| (Z)-4- | decen-1-yl acetate |
| | dihydrocarvyl acetate |
| | dimethyl anthranilate |
| | dimethyl benzyl carbinyl butyrate |
| alpha,alpha- | dimethyl benzyl isobutyrate |
| | elemi resinoid |
| | ethyl 4-phenyl butyrate |
| | ethyl cinnamate |
| | farnesyl acetate |
| | fir needle oil canada |
| | fir needle oil terpeneless |
| | floral pyran |
| | galangal root oleoresin |
| | galbanum absolute |
| | galbanum resinoid |
| | geranium rose-scented oil (pelargonium spp.) cuba |
| | geranyl acetate |
| (E)- | geranyl linalool |
| | globulol |
| | guaiacwood oil 20% in gurjun balsam oil |
| alpha- | guaiene |
| | gurjun balsam oil |
| alpha- | gurjunene |
| | hawthorn ethanol |
| | hemlock western oil |
| | heptyl formate |
| 2- | hexen-1-al |
| | hexyl formate |
| 4- | hydroxybenzaldehyde |
| | juniper berry absolute |
| | methyl formate |
| | methyl hydrogenated rosinate |
| 2- | methyl octanal |
| | muhuhu wood oil |
| | musk acetate |
| | myrrh absolute |
| | myrrh resinoid |
| | neryl acetate |
| | neryl isovalerate |
| | nonanal diethyl acetal |
| | nonanol |
| | nutmeg absolute |
| | patchouli oil |
| | petitgrain mandarin oil |
| | phenethyl acetate |
| | phenethyl anthranilate |
| | phenethyl phenyl acetate |
| | phenethyl salicylate |
| | phenyl acetaldehyde |
| | phenyl acetaldehyde digeranyl acetal |
| 1- | phenyl propyl butyrate |
| 3- | phenyl propyl isovalerate |
| | pine needle oil dwarf |
| | plum crotonate |
| | propyl salicylate |
| | rose absolute morocco |
| | rose butanoate |
| laevo- | rose oxide |
| (E)- | sabinene hydrate |
| | sandalwood oil |
| | sandalwood oil west australia |
| | santalyl butyrate |
| | strawberry glycidate 2 |
| | styralyl propionate |
| | tolu balsam absolute |
| | tolu balsam resinoid |
| 4-(para- | tolyl)-2-butanone |
| (E)-2- | undecen-1-ol |
| 2- | undecen-1-ol |
| | valerian root oil |
| | valerian root oil china |
| | valerian root oil CO2 extract china |
| | vetiverol |
(odor and/or flavor) used in :
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| | animal | | | birch tar | | | castoreum | | | civet | | | date | | | heather | | | leather | | | plum | | | tobacco tabac tabaco leaf |
natural occurrence in :
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| not found in nature |
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