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| IUPAC name : | 4-(4-hydroxy-4-methylpentyl)cyclohex-3-ene-1-carbaldehyde |
| InChI : | InChI=1/C13H22O2/c1-13(2,15)9-3-4-11-5-7-12(10-14)8-6-11/h5,10,12,15H,3-4,6-9H2,1-2H3 |
| InChIKey : | ORMHZBNNECIKOH-UHFFFAOYAY |
| SMILES : | CC(C)(CCCC1=CCC(CC1)C=O)O |
| cas number : | 31906-04-4 |
| (EINECS) number : | 250-863-4 |
| beilstein number : | 2046455 |
| molar refractivity : | 63.23 ± 0.3 cm3 |
| parachor : | 525.2 ± 6.0 cm3 |
| index of refraction : | 1.527 ± 0.02 |
| surface tension : | 42.6 ± 3.0 dyne/cm |
| density : | 1.023 ± 0.06 g/cm3 |
| polarizability : | 25.06 ± 0.5 10-24cm3 |
| XlogP : | 2.50 |
| molecular weight : | 210.3125800 (IUPAC) |
| formula : | C13 H22 O2 |
| NMR Predictor : | Predict |
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| IUPAC name : | 3-(4-hydroxy-4-methylpentyl)cyclohex-3-ene-1-carbaldehyde |
| InChI : | InChI=1/C13H22O2/c1-13(2,15)8-4-7-11-5-3-6-12(9-11)10-14/h5,10,12,15H,3-4,6-9H2,1-2H3 |
| InChIKey : | OLXLPKQCGWYRFQ-UHFFFAOYAN |
| SMILES : | CC(C)(CCCC1=CCCC(C1)C=O)O |
| cas number : | 51414-25-6 |
| (EINECS) number : | 257-187-9 |
| molar refractivity : | 63.23 ± 0.3 cm3 |
| parachor : | 525.2 ± 6.0 cm3 |
| index of refraction : | 1.527 ± 0.02 |
| surface tension : | 42.6 ± 3.0 dyne/cm |
| density : | 1.023 ± 0.06 g/cm3 |
| polarizability : | 25.06 ± 0.5 10-24cm3 |
| XlogP : | 2.50 |
| molecular weight : | 210.3125800 (IUPAC) |
| formula : | C13 H22 O2 |
| NMR Predictor : | Predict |
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| export tariff code : | 2912.30.0000 |
| fda reg : | unspecified |
Suppliers :
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| Berje : | Lyral™
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| IFF : | Lyral®
≥98% (sum of isomers) Odor: Floral, Muguet, Aldehydic Soft delicate, floral, lily, cyclamen, lilac note reminiscent of hydroxycitronellal. Extroadinary tenacity and diffusivity. A powerful blending agent giving richness throughout all dryout phases of a perfume composition. |
| John D. Walsh : | Lyral
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| Moellhausen : | kovanol
97% min. artifical kosher Odor: floreal, cyclamen, reminiscence of hydroxycitronellal |
| Penta : | lyral
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| Takasago : | Kovanol
≥98% Odor: Sweet and floral Used in floral fragrances, mainly muguet accords. Unique as a fine light flower tone that is extremely long lasting. |
organoleptics :
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| odor type : | floral |
| odor strength : | medium |
odor description: at 100.00 %. | floral muguet cyclamen rhubarb woody Luebke, William tgsc, (1986) |
| odor sample from : | International Flavors & Fragrances Inc. |
| substantivity : | 400 Hour(s) |
properties :
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| appearence : | colorless to pale yellow clear viscous liquid |
| assay : | 97.00 to 100.00 % sum of isomers
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| Food Chemicals Codex Listed : | No |
| specific gravity : | 0.98900 to 0.99700 @ 25.00 °C.
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| pounds per gallon - calc. : | 8.229 to 8.296
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| refractive index : | 1.48600 to 1.49300 @ 20.00 °C.
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| acid value : | 5.00 max. KOH/g
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| flash point : | 200.00 °F. TCC ( 93.33 °C. )
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| logP (o/w) : | 2.53 |
| shelf life : | 24.00 month(s) or longer if stored properly. |
| storage : | store in cool, dry place in tightly sealed containers, protected from heat and light. store under nitrogen. |
safety :
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| most important hazard(s) : | Xi - Irritant |
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R 43 - May cause sensitisation by skin contact. S 02 - Keep out of the reach of children. S 36 - Wear suitable protective clothing.
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| Oral Toxicity(LD50) : | |
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Oral-Rat 3250.00 ul/kg
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| Dermal Toxicity(LD50) : | |
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Skin-Rabbit 11300.00 ul/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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| Category : | fragrance agents |
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| IFRA critical Effect : | Sensitization |
| Fragrance usage is IFRA RESTRICTED to : |
| Please review all IFRA documents for complete information. (QRA) |
| IFRA categories : limits in the finished product: (For a description of the categories, refer to the IFRA QRA Information Booklet.)
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Category 1 : See Note (1) | 0.11 % (1) | Category 2 : | 0.15 % |
| Category 3 : | 0.60 % | Category 4 : | 1.50 % |
| Category 5 : | 1.00 % | Category 6 : See Note (1) | 2.90 % (1) |
| Category 7 : | 0.30 % | Category 8 : | 1.50 % |
| Category 9 : | 1.50 % | Category 10 : | 1.50 % |
| Category 11 : | See Note (2) |
| | Notes : |
| | For this material, for pragmatic reasons, restrictive levels allowed by the QRA for certain categories but actually being higher than those already in place before applying the QRA, will temporarily not be implemented until the end of a 5 year monitoring phase. At the end of the 5 years the position will be reevaluated again. |
| | (1) IFRA would recommend that any material used to impart perfume or flavour in products intended for human ingestion should consist of ingredients that are in compliance with appropriate regulations for foods and food flavourings in the countries of planned distribution and, where these are lacking, with the recommendations laid down in the Code of Practice of IOFI (International Organisation of the Flavor Industry). Further information about IOFI can be found on its website (www.iofi.org). |
| | (2) Category 11 includes all non-skin contact or incidental skin contact products. Due to the negligible skin contact from these types of products there is no justification for a restriction of the concentration of this fragrance ingredient in the finished product. |
| recommendation for leerall flavor usage levels up to : |
| | not for flavor use.
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safety references :
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| msds : | msds |
| EPI System : | view |
| IFRA : | IFRA - ( Found under : 3 and 4-(4-Hydroxy-4-methylpentyl)-3-cyclohexene-1- ) |
| Cancer Citations : | Search |
| Toxicology Citations : | Search |
| Canada Domestic Sub. List : | Yes |
| EPA Chem. Sub. Inventory : | Yes |
| SCCNFP : | opinion |
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| WGK Germany : | 2 |
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| | 4-(4-hydroxy-4-methylpentyl)cyclohex-3-ene-1-carbaldehyde |
| (EINECS) number : | 250-863-4 |
| RTECS : | GW2850000 for cas# 31906-04-4 |
| chemidplus : | 031906044 |
| EPA Substance Registry Services : | 31906-04-4 |
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| | 3-(4-hydroxy-4-methylpentyl)cyclohex-3-ene-1-carbaldehyde |
| (EINECS) number : | 257-187-9 |
| chemidplus : | 051414256 |
| EPA Substance Registry Services : | 51414-25-6 |
references :
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| | 4-(4-hydroxy-4-methylpentyl)cyclohex-3-ene-1-carbaldehyde |
| NIST Chemistry WebBook : | 31906044 |
| pubchem : | 668391 |
| | 3-(4-hydroxy-4-methylpentyl)cyclohex-3-ene-1-carbaldehyde |
| pubchem : | 739629 |
Cosmetics :
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| Cosmetic uses : |
perfuming agents
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other :
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| CosIng : | cosmetic data |
| | C of A |