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| IUPAC name : | 5-methyl-2-propan-2-ylhex-2-enal |
| InChI : | InChI=1/C10H18O/c1-8(2)5-6-10(7-11)9(3)4/h6-9H,5H2,1-4H3 |
| InChIKey : | IOLQAHFPDADCHJ-UHFFFAOYAR |
| SMILES : | CC(C)CC=C(C=O)C(C)C |
| cas number : | 35158-25-9 |
| (EINECS) number : | 252-406-4 |
| fema number : | 3406 |
| coe number : | 10361 |
| jecfa number : | 1215 |
| fl. number : | 05.107 |
| molar refractivity : | 48.38 ± 0.3 cm3 |
| parachor : | 417.0 ± 4.0 cm3 |
| index of refraction : | 1.435 ± 0.02 |
| surface tension : | 25.7 ± 3.0 dyne/cm |
| density : | 0.833 ± 0.06 g/cm3 |
| polarizability : | 19.18 ± 0.5 10-24cm3 |
| XlogP : | 3.50 |
| molecular weight : | 154.2493200 |
| formula : | C10 H18 O |
| NMR Predictor : | Predict |
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| IUPAC name : | (E)-5-methyl-2-propan-2-ylhex-2-enal |
| InChI : | InChI=1/C10H18O/c1-8(2)5-6-10(7-11)9(3)4/h6-9H,5H2,1-4H3/b10-6- |
| InChIKey : | IOLQAHFPDADCHJ-POHAHGREBE |
| SMILES : | CC(C)C\C=C(\C=O)/C(C)C |
| cas number : | 35158-25-9 (E) |
| molar refractivity : | 48.38 ± 0.3 cm3 |
| parachor : | 417.0 ± 4.0 cm3 |
| index of refraction : | 1.435 ± 0.02 |
| surface tension : | 25.7 ± 3.0 dyne/cm |
| density : | 0.833 ± 0.06 g/cm3 |
| polarizability : | 19.18 ± 0.5 10-24cm3 |
| XlogP : | 3.50 |
| molecular weight : | 154.2493200 |
| formula : | C10 H18 O |
| NMR Predictor : | Predict |
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| IUPAC name : | (Z)-5-methyl-2-propan-2-ylhex-2-enal |
| InChI : | InChI=1/C10H18O/c1-8(2)5-6-10(7-11)9(3)4/h6-9H,5H2,1-4H3/b10-6+ |
| InChIKey : | IOLQAHFPDADCHJ-UXBLZVDNBJ |
| SMILES : | CC(C)C(\C=O)=C\CC(C)C |
| cas number : | 35158-25-9 (Z) |
| molar refractivity : | 48.38 ± 0.3 cm3 |
| parachor : | 417.0 ± 4.0 cm3 |
| index of refraction : | 1.435 ± 0.02 |
| surface tension : | 25.7 ± 3.0 dyne/cm |
| density : | 0.833 ± 0.06 g/cm3 |
| polarizability : | 19.18 ± 0.5 10-24cm3 |
| XlogP : | 3.50 |
| molecular weight : | 154.2493200 |
| formula : | C10 H18 O |
| NMR Predictor : | Predict |
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| export tariff code : | 2912.19.9000 |
| fda reg : | unspecified |
Suppliers :
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| Advanced Biotech : | 2-isopropyl-5-methyl-2-hexenal
95% min. (mixed isomers) synthetic |
| Apple : | 2-Isopropyl-5-methyl-2-hexenal
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| Bedoukian Research : | ISODIHYDRO LAVANDULAL
≥96.0% (sum of isomers), FCC, Kosher Odor: A powerful woody (cedar), herbaceous aroma with a hint of blueberry. |
| Frutarom : | 2-ISOPROPYL-5-METHYL-2-HEXENAL
≥98.00% (sum of isomers), NI, Kosher Odor: Floral, Powdery, Sweet. |
| Penta : | isodihydrolavandulyl aldehyde
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| Sigma-Aldrich-SAFC : | 2-Isopropyl-5-methyl-2-hexenal
≥95%, Kosher |
organoleptics :
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| odor type : | herbal |
| odor strength : | medium |
odor description :¹ at 100.00 %. | herbal lavender woody green blueberry tomato |
| odor sample from : | Fritzsche Dodge & Olcott, Inc. |
| taste description² : | at 50.00 ppm in propylene glycol. herbal woody green clary sage minty musty |
| substantivity : | 14 hour(s) at 100.00 % |
properties :
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| appearence : | colorless to pale yellow clear liquid |
| assay : | 95.00 to 100.00 % sum of isomers
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| Food Chemicals Codex Listed : | No |
| specific gravity : | 0.84000 to 0.84600 @ 25.00 °C.
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| pounds per gallon - calc. : | 6.990 to 7.040
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| refractive index : | 1.44800 to 1.45400 @ 20.00 °C.
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| boiling point : | 189.00 to 190.00 °C. @ 760.00 mm Hg
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| boiling point : | 116.00 °C. @ 30.00 mm Hg
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| vapor pressure : | 0.20000 mm/Hg @ 20.00 °C. |
| vapor density : | 5.3 ( Air = 1 ) |
| flash point : | 145.00 °F. TCC ( 62.78 °C. )
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| logP (o/w) : | 3.35 |
| 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. |
safety :
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| most important hazard(s) : | Xi - Irritant |
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R 36/38 - Irritating to skin and eyes. S 02 - Keep out of the reach of children. 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 - Wear suitable protective clothing.
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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) : | 0.24 (μg/capita/day) |
| Maximised Survey-derived Daily Intakes (MSDI-USA) : | 0.01 (μg/capita/day) |
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| recommendation for isodihydrolavandulal usage levels up to : |
| | 8.0000 % in the fragrance concentrate.
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| recommendation for isodihydrolavandulal usage levels up to : |
| | 2.0000 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 |
| WISER : | UN 1989 |
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| WGK Germany : | 2 |
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| | 5-methyl-2-propan-2-ylhex-2-enal
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| (EINECS) number : | 252-406-4 |
| RTECS : | MP6450000 for 35158-25-9 |
| chemidplus : | 035158259 |
| EPA Substance Registry Services : | 35158-25-9 |
| | (E)-5-methyl-2-propan-2-ylhex-2-enal
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| | (Z)-5-methyl-2-propan-2-ylhex-2-enal
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references :
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| | 5-methyl-2-propan-2-ylhex-2-enal
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| fl. number : | 05.107 |
| jecfa number : | 1215 |
| NIST Chemistry WebBook : | 141193186 |
| pubchem : | 178484 |
| | (E)-5-methyl-2-propan-2-ylhex-2-enal
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| NIST Chemistry WebBook : | 2818103653 |
| pubchem : | 10328310 |
| | (Z)-5-methyl-2-propan-2-ylhex-2-enal
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Cosmetics :
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| Cosmetic uses : |
perfuming agents
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other :
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| reference : | Luebke, William tgsc, (1988)¹ |
| reference : | Luebke, William tgsc, (1996)² |
| CosIng : | cosmetic data |
| VCF-Online: | VCF Volatile Compounds in Food |