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| IUPAC name : | 4-(2,6,6-trimethyl-1-cyclohexenyl)but-3-en-2-ol |
| InChI : | InChI=1/C13H22O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h7-8,11,14H,5-6,9H2,1-4H3 |
| InChIKey : | CNOPDZWOYFOHGN-UHFFFAOYAU |
| SMILES : | CC1=C(C(CCC1)(C)C)C=CC(C)O |
| cas number : | 22029-76-1 |
| (EINECS) number : | 244-735-7 |
| beilstein number : | 1866761 |
| fema number : | 3625 |
| jecfa number : | 392 |
| fl. number : | 02.106 |
| molar refractivity : | 63.16 ± 0.3 cm3 |
| parachor : | 500.1 ± 6.0 cm3 |
| index of refraction : | 1.530 ± 0.02 |
| surface tension : | 35.8 ± 3.0 dyne/cm |
| density : | 0.950 ± 0.06 g/cm3 |
| polarizability : | 25.04 ± 0.5 10-24cm3 |
| XlogP : | 3.80 |
| molecular weight : | 194.3131800 |
| formula : | C13 H22 O |
| NMR Predictor : | Predict |
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| IUPAC name : | (E)-4-(2,6,6-trimethyl-1-cyclohexenyl)but-3-en-2-ol |
| InChI : | InChI=1/C13H22O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h7-8,11,14H,5-6,9H2,1-4H3/b8-7+ |
| InChIKey : | CNOPDZWOYFOHGN-BQYQJAHWBG |
| SMILES : | CC1=C(C(CCC1)(C)C)\C=C\C(C)O |
| cas number : | 22029-76-1 (E) |
| molar refractivity : | 63.16 ± 0.3 cm3 |
| parachor : | 500.1 ± 6.0 cm3 |
| index of refraction : | 1.530 ± 0.02 |
| surface tension : | 35.8 ± 3.0 dyne/cm |
| density : | 0.950 ± 0.06 g/cm3 |
| polarizability : | 25.04 ± 0.5 10-24cm3 |
| XlogP : | 3.80 |
| molecular weight : | 194.3131800 |
| formula : | C13 H22 O |
| NMR Predictor : | Predict |
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| export tariff code : | 2906.19.5000 |
| fda reg : | unspecified |
Suppliers :
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| Bedoukian Research : | beta-IONOL
≥94.0%, Kosher Odor: Herbaceous, floral, balsamic |
| Penta : | beta-ionol
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organoleptics :
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| odor type : | floral |
| odor strength : | medium |
odor description :¹ at 100.00 %. | sweet herbal floral violet tropical balsam woody |
| odor sample from : | Bedoukian Research, Inc. |
| substantivity : | 152 Hour(s) |
properties :
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| appearence : | colorless clear liquid |
| assay : | 92.00 to 100.00 % sum of isomers
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| Food Chemicals Codex Listed : | No |
| specific gravity : | 0.92300 to 0.93000 @ 25.00 °C.
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| pounds per gallon - calc. : | 7.680 to 7.739
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| refractive index : | 1.49600 to 1.50200 @ 20.00 °C.
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| boiling point : | 107.00 °C. @ 3.00 mm Hg
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| boiling point : | 80.00 °C. @ 4.00 mm Hg
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| vapor pressure : | 0.00100 mm/Hg @ 20.00 °C. |
| vapor density : | >1 ( Air = 1 ) |
| flash point : | 200.00 °F. TCC ( 93.33 °C. )
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| logP (o/w) : | 4.33 |
safety :
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| most important hazard(s) : | Xn - Harmful. |
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R 22 - Harmful if swallowed. S 02 - Keep out of the reach of children. S 20/21 - When using do not eat, drink or smoke. S 24/25 - Avoid contact with skin and eyes. S 26 - In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. S 36/37 - Wear suitable protective clothing and gloves.
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| Oral Toxicity(LD50) : |
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Oral-Rat 5000.00 mg/kg
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| Dermal Toxicity(LD50) : |
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Skin-Rabbit >5000.00 mg/kg
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| Inhalation Toxicity(LC50) : |
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Not determined
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safety in use :
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| Maximised Survey-derived Daily Intakes (MSDI-EU) : | 0.73 (μg/capita/day) |
| Maximised Survey-derived Daily Intakes (MSDI-USA) : | 0.10 (μg/capita/day) |
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| recommendation for beta-ionol usage levels up to : |
| | 8.0000 % in the fragrance concentrate.
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| recommendation for beta-ionol usage levels up to : |
| | 20.0000 ppm in the flavor.
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safety references :
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| European Food Safety Athority(efsa) : | Flavor usage levels; Subacute, Subchronic, Chronic and Carcinogenicity Studies; Developmental / Reproductive Toxicity Studies; Genotoxicity Studies... |
| EPI System : | view |
| Canada Domestic Sub. List : | Yes |
| EPA Chem. Sub. Inventory : | Yes |
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| WGK Germany : | 2 |
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| | 4-(2,6,6-trimethyl-1-cyclohexenyl)but-3-en-2-ol
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| (EINECS) number : | 244-735-7 |
| RTECS : | EM9630000 for 22029-76-1 |
| chemidplus : | 22029-76-1 |
| EPA Substance Registry Services : | 22029-76-1 |
| | (E)-4-(2,6,6-trimethyl-1-cyclohexenyl)but-3-en-2-ol
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references :
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| | 4-(2,6,6-trimethyl-1-cyclohexenyl)but-3-en-2-ol
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| fl. number : | 02.106 |
| jecfa number : | 392 |
| NIST Chemistry WebBook : | 22029761 |
| pubchem : | 39348474 |
| | (E)-4-(2,6,6-trimethyl-1-cyclohexenyl)but-3-en-2-ol
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| NIST Chemistry WebBook : | 1123603586 |
| pubchem : | 204706 |
Cosmetics :
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| Cosmetic uses : |
perfuming agents
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other :
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| reference : | Luebke, William tgsc, (1995)¹ |
| CosIng : | cosmetic data |
| VCF-Online: | VCF Volatile Compounds in Food |