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| IUPAC name : | (1S,4aR,8aS)-4,7-dimethyl-1-propan-2-yl-1,2,4a,5,8,8a-hexahydronaphthalene |
| InChI : | InChI=1/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h5-6,10,13-15H,7-9H2,1-4H3/t13-,14-,15-/m0/s1 |
| InChIKey : | USDOQCCMRDNVAH-KKUMJFAQBI |
| SMILES : | CC1=CC[C@@H]2[C@@H](C1)[C@@H](CC=C2C)C(C)C |
| cas number : | 523-47-7 |
| molar refractivity : | 66.64 ± 0.3 cm3 |
| parachor : | 531.4 ± 6.0 cm3 |
| index of refraction : | 1.483 ± 0.02 |
| surface tension : | 27.0 ± 3.0 dyne/cm |
| density : | 0.876 ± 0.06 g/cm3 |
| polarizability : | 26.42 ± 0.5 10-24cm3 |
| XlogP : | 4.20 |
| XlogP3-AA : | 4.00 |
| molecular weight : | 204.3510600 (IUPAC) |
| formula : | C15 H24 |
| BioActivity Analysis : | 99598 |
| 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 %. | green woody |
properties :
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| assay : | 95.00 to 100.00 %
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| Food Chemicals Codex Listed : | No |
| boiling point : | 273.00 to 276.00 °C. @ 760.00 mm Hg
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| flash point : | 224.00 °F. TCC ( 106.67 °C. )
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| logP (o/w) : | 6.64 |
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 beta-cadinene usage levels up to : | | | 5.0000 % in the fragrance concentrate.
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safety references :
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| EPI System : | view |
| NLM Hazardous Substances Data Bank : | search |
| Chemical Carcinogenesis Research Information System : | Search |
| Env. Mutagen Info. Center : | Search |
| National Toxicology Program : | Search |
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| | | |
| | (1S,4aR,8aS)-4,7-dimethyl-1-propan-2-yl-1,2,4a,5,8,8a-hexahydronaphthalene
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| chemidplus : | 000523477 |
| EPA/NOAA CAMEO : | hazardous materials |
| EPA Substance Registry Services : | 523-47-7 |
| dtp/nci : | 46152 |
references :
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| | (1S,4aR,8aS)-4,7-dimethyl-1-propan-2-yl-1,2,4a,5,8,8a-hexahydronaphthalene
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| NIST Chemistry WebBook : | 2962281537 |
| pubchem : | 153957 |
other :
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| VCF-Online: | VCF Volatile Compounds in Food |
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synonyms :
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| | cadine-3,9-diene | | (-)-beta- | cadinene | | (1S,4aR,8aS)-4,7- | dimethyl-1-propan-2-yl-1,2,4a,5,8,8a-hexahydronaphthalene | | (1S- (1alpha,4abeta, 8aalpha))- 1,2,4a,5,8,8a- | hexahydro-4,7-dimethyl-1-(1-methyl ethyl) naphthalene |
soluble in :
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| | alcohol | | | water, 0.08 mg/L @ 18C |
insoluble in :
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| | water |
(odor and/or flavor) blends with :
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| | apple ketal |
| | bergoxane |
| | bicyclogermacrene |
| | birch bud oil |
| | bornyl salicylate |
| alpha- | campholenic aldehyde |
| iso | cyclogeraniol |
| iso | dihydrolavandulal |
| | elemi oil |
| alpha- | elemol |
| beta- | eudesmol |
| iso | eugenyl formate |
| | fir balsam absolute |
| | fresh nitrile |
| | galbanum oil |
| | galbanum oleoresin |
| | galbanum resinoid |
| | green acetate |
| | heptanol |
| (E)-2- | hexen-1-yl salicylate |
| 6- | hydroxydihydrotheaspirane (mixture of isomers) |
| | karo karounde absolute |
| | linalool |
| para- | methyl hydratropaldehyde |
| alpha- | methylene citronellal |
| | neroli ketone |
| (Z)-6- | nonen-1-al |
| | nonisyl formate |
| | oakmoss absolute |
| beta- | ocimene |
| | octanal propylene glycol acetal |
| 2- | octanol |
| 3- | octyl acetate |
| | orange leaf absolute |
| | peanut oxazole |
| iso | pulegol |
| | spruce needle absolute |
| | terpinyl propionate |
| alpha- | thujene |
| | tricyclo(5.2.1.02,6)dec-3-enyl acetate |
| | valerian absolute |
| | valerian root oil |
| | valerian root oil china |
| | valerian root oil CO2 extract china |
(odor and/or flavor) used in :
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| | amyris |
natural occurrence in :
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| data page | bay leaf oil @ 0.00-<0.01% |
| data page | calamus root oil @ 1.57% |
| data page | cananga oil china @ 0.16% |
| dacrydium colensol |
| data page | lavender oil spike spain @ 0.01% |
| data page | wormwood flower oil annus america @ 0.37% |
| data page | wormwood leaf oil annus america @ 0.18-0.50% |
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