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| IUPAC name : | (1S)-1,6-dimethyl-4-propan-2-yl-1,2,3,4,4a,7-hexahydronaphthalene |
| InChI : | InChI=1/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h7,9-10,12-13,15H,5-6,8H2,1-4H3/t12-,13u,15u/m0/s1 |
| InChIKey : | JUQGWBAOQUBVFP-OPFPJEHXBC |
| SMILES : | C[C@H]1CCC(C2C1=CCC(=C2)C)C(C)C |
| cas number : | 29837-12-5 |
| molar refractivity : | 66.68 ± 0.4 cm3 |
| parachor : | 531.4 ± 6.0 cm3 |
| index of refraction : | 1.498 ± 0.03 |
| surface tension : | 29.8 ± 5.0 dyne/cm |
| density : | 0.89 ± 0.1 g/cm3 |
| polarizability : | 26.43 ± 0.5 10-24cm3 |
| XlogP : | 4.40 |
| XlogP3-AA : | 4.50 |
| molecular weight : | 204.3510600 (IUPAC) |
| formula : | C15 H24 |
| NMR Predictor : | Predict |
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| export tariff code : | unspecified |
| fda reg : | unspecified |
organoleptics :
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| odor strength : | medium |
odor description :
at 100.00 %. | spicy fruity mango |
properties :
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| assay : | 95.00 to 100.00 %
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| Food Chemicals Codex Listed : | No |
| boiling point : | 279.00 to 280.00 °C. @ 760.00 mm Hg
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| flash point : | 230.00 °F. TCC ( 110.00 °C. )
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| logP (o/w) : | 6.34 |
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 cadinadiene usage levels up to : | | | 4.0000 % in the fragrance concentrate.
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safety references :
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| EPI System : | view |
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| | (1S)-1,6-dimethyl-4-propan-2-yl-1,2,3,4,4a,7-hexahydronaphthalene
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| chemidplus : | 29837-12-5 |
| EPA Substance Registry Services : | 29837-12-5 |
references :
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| | (1S)-1,6-dimethyl-4-propan-2-yl-1,2,3,4,4a,7-hexahydronaphthalene
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| NIST Chemistry WebBook : | 3918668952 |
| pubchem : | 10517597 |
other :
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| VCF-Online: | VCF Volatile Compounds in Food |
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synonyms :
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| | cadina-1,4-diene | | 1,4- | cadinadiene | | (1S)-1,6- | dimethyl-4-propan-2-yl-1,2,3,4,4a,7-hexahydronaphthalene | | (1S)-4-iso | propyl-1,6-dimethyl-1,2,3,4,4a,7-hexahydronaphthalene |
soluble in :
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| | alcohol |
insoluble in :
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| | water |
(odor and/or flavor) blends with :
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| 6- | acetoxydihydrotheaspirane |
| alpha- | amyl cinnamyl alcohol |
| para- | anisyl methyl ketone |
| | benzyl formate |
| | benzyl methyl tiglate |
| | cinnamyl propionate |
| | ethyl cinnamate |
| 5- | ethyl-2,3,4,5-tetramethyl-2-cyclohexen-1-one |
| 5- | ethyl-3,4,5,6-tetramethyl cyclohexen-2-one |
| 2- | heptanone |
| | hexyl 3-mercaptobutanoate |
| 2- | hexylidene cyclopentanone |
| | lavender absolute |
| | mango thiol |
| | nonisyl acetate |
| | octanal diethyl acetal |
| 2- | phenyl propyl isobutyrate |
| | propyl 2-furan acrylate |
| | rhodinyl isobutyrate |
| | rose carboxylate |
| | tolu balsam oil |
natural occurrence in :
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| data page | cajuput oil vietnam @ 0.4% |
| data page | cedrela wood oil @ 1.30% |
| data page | guava fruit oil reunion @ 1.20% |
| data page | laurel leaf oil turkey @ trace% |
| data page | manuka var. scoparium oil new zealand @ 5.94% |
| data page | pimenta leaf oil @ 0.49% |
| data page | polyalthia australis (benth.) jessup leaf oil australia @ 0.30% |
| data page | tea tree oil australia @ 0.30% |
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