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| IUPAC name : | 5-(5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)-3-methylpent-1-en-3-ol |
| InChI : | InChI=1/C20H34O/c1-7-19(5,21)14-11-16-15(2)9-10-17-18(3,4)12-8-13-20(16,17)6/h7,16-17,21H,1-2,8-14H2,3-6H3 |
| InChIKey : | CECREIRZLPLYDM-UHFFFAOYAM |
| SMILES : | CC1(CCCC2(C1CCC(=C)C2CCC(C)(C=C)O)C)C |
| cas number : | 596-85-0 |
| molar refractivity : | 91.38 ± 0.4 cm3 |
| parachor : | 748.5 ± 6.0 cm3 |
| index of refraction : | 1.500 ± 0.03 |
| surface tension : | 33.8 ± 5.0 dyne/cm |
| density : | 0.93 ± 0.1 g/cm3 |
| polarizability : | 36.22 ± 0.5 10-24cm3 |
| XlogP : | 5.80 |
| molecular weight : | 290.4833600 (IUPAC) |
| formula : | C20 H34 O |
| BioActivity Analysis : | 440022 |
| pherobase : | view |
| NMR Predictor : | Predict |
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| export tariff code : | unspecified |
| fda reg : | unspecified |
organoleptics :
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properties :
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| assay : | 92.00 to 100.00 %
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| Food Chemicals Codex Listed : | No |
| melting point : | 49.00 to 52.00 °C. @ 760.00 mm Hg
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| boiling point : | 367.00 to 368.00 °C. @ 760.00 mm Hg
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| flash point : | 245.00 °F. TCC ( 118.33 °C. )
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| logP (o/w) : | 7.19 |
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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safety references :
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| EPI System : | view |
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| WGK Germany : | 3 |
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| | | |
| | 5-(5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)-3-methylpent-1-en-3-ol |
| chemidplus : | 000596850 |
| EPA Substance Registry Services : | 596-85-0 |
| dtp/nci : | 165961 |
references :
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| | 5-(5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)-3-methylpent-1-en-3-ol |
| NIST Chemistry WebBook : | 596850 |
| pubchem : | 97784 |
other :
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| VCF-Online: | VCF Volatile Compounds in Food |
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synonyms :
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| (1S-(1alpha(S*), 4abeta,8aalpha))-alpha- | ethenyl decahydro-alpha,5,5,8a-tetramethyl-2-methylene-1-naphthalene propanol | | (13R)- | labda-8(20),14-dien-13-ol | | 5-(5,5,8a- | trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)-3-methylpent-1-en-3-ol |
soluble in :
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| | alcohol |
insoluble in :
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| | water |
natural occurrence in :
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| data page | cedarwood oil lebanon @ 5.60%
| S |
| data page | clary sage oil greece @ 2.50%
| S |
| data page | clary sage oil spain @ 0.55%
| S |
| data page | mangrove bark red oil cuba @ 95.50%
| S |
| data page | sage oil cuba @ 14.74%
| S |
| data page | sage oil reunion @ 0.50%
| S |
| data page | salvia atropatana bunge oil iran @ 1.00%
| S |
| data page | witch hazel leaf oil @ 0.10%
| S |
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