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| IUPAC name : | 6-heptyloxan-2-one |
| InChI : | InChI=1/C12H22O2/c1-2-3-4-5-6-8-11-9-7-10-12(13)14-11/h11H,2-10H2,1H3 |
| InChIKey : | QRPLZGZHJABGRS-UHFFFAOYAE |
| SMILES : | CCCCCCCC1CCCC(=O)O1 |
| cas number : | 713-95-1 |
| (EINECS) number : | 211-932-4 |
| beilstein number : | 1282749 |
| fema number : | 2401 |
| coe number : | 624 |
| jecfa number : | 236 |
| fl. number : | 10.008 |
| molar refractivity : | 57.28 ± 0.3 cm3 |
| parachor : | 504.5 ± 4.0 cm3 |
| index of refraction : | 1.447 ± 0.02 |
| surface tension : | 30.8 ± 3.0 dyne/cm |
| density : | 0.926 ± 0.06 g/cm3 |
| polarizability : | 22.70 ± 0.5 10-24cm3 |
| XlogP : | 4.20 |
| molecular weight : | 198.3018800 |
| formula : | C12 H22 O2 |
| NMR Predictor : | Predict |
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| IUPAC name : | (6R)-6-heptyloxan-2-one |
| InChI : | InChI=1/C12H22O2/c1-2-3-4-5-6-8-11-9-7-10-12(13)14-11/h11H,2-10H2,1H3/t11-/m1/s1 |
| InChIKey : | QRPLZGZHJABGRS-LLVKDONJBF |
| SMILES : | CCCCCCC[C@@H]1CCCC(=O)O1 |
| cas number : | 713-95-1 (R) |
| beilstein number : | 1282749 |
| molar refractivity : | 57.28 ± 0.3 cm3 |
| parachor : | 504.5 ± 4.0 cm3 |
| index of refraction : | 1.447 ± 0.02 |
| surface tension : | 30.8 ± 3.0 dyne/cm |
| density : | 0.926 ± 0.06 g/cm3 |
| polarizability : | 22.70 ± 0.5 10-24cm3 |
| XlogP : | 4.20 |
| molecular weight : | 198.3018800 |
| formula : | C12 H22 O2 |
| NMR Predictor : | Predict |
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| IUPAC name : | (6S)-6-heptyloxan-2-one |
| InChI : | InChI=1/C12H22O2/c1-2-3-4-5-6-8-11-9-7-10-12(13)14-11/h11H,2-10H2,1H3/t11-/m0/s1 |
| InChIKey : | QRPLZGZHJABGRS-NSHDSACABW |
| SMILES : | O=C1CCC[C@H](CCCCCCC)O1 |
| cas number : | 108943-47-1 |
| beilstein number : | 1282749 |
| molar refractivity : | 57.28 ± 0.3 cm3 |
| parachor : | 504.5 ± 4.0 cm3 |
| index of refraction : | 1.447 ± 0.02 |
| surface tension : | 30.8 ± 3.0 dyne/cm |
| density : | 0.926 ± 0.06 g/cm3 |
| polarizability : | 22.70 ± 0.5 10-24cm3 |
| XlogP : | 4.20 |
| molecular weight : | 198.3018800 |
| formula : | C12 H22 O2 |
| NMR Predictor : | Predict |
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| export tariff code : | 2932.29.6000 |
| fda reg : | 172.515 |
Suppliers :
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| Advanced Biotech : | delta-dodecalactone
95% min. natural Odor: Coconut |
| Advanced Biotech : | delta-dodecalactone
98.5% min. synthetic Odor: Coconut |
| Bedoukian Research : | delta-DODECALACTONE
≥99.0% (sum of isomers), Kosher Odor: Fruity, peach-like and buttery aroma. |
| Berje : | delta-Dodecalactone
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| Citrus and Allied Essences : | delta-dodecalactone
(natural) |
| Citrus and Allied Essences : | delta-dodecalactone
FCC |
| Fleurchem : | d-dodecalactone
natural |
| Fleurchem : | d-dodecalactone
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| Fontarome : | DELTA-DODECALACTONE
Odor: Oily fruity peach, coconut, note fatty, fruity peach, nut |
| Inoue : | delta-DODECALACTONE
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| Moellhausen : | delta-dodecalactone
98% min. nature identical kosher |
| Mooreganics : | delta-Dodecalactone
Natural (Organic Compliant) |
| Penta : | delta-dodecalactone
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| Polarome : | delta-DODECALACTONE
FCC |
| Sigma-Aldrich-SAFC : | delta-Dodecalactone
≥98%, FCC, Kosher, FG Odor: butter; cheese; coconut; creamy; oily; peach; wine-like. |
organoleptics :
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| odor type : | tropical |
| odor strength : | medium |
odor description :¹ at 100.00 %. | fresh sweet metallic peach oily coconut buttery |
| odor sample from : | CA Aromatics Company Inc. |
| substantivity : | 400 Hour(s) |
properties :
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| appearence : | colorless to pale yellow clear liquid |
| assay : | 99.00 to 100.00 % sum of isomers
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| Food Chemicals Codex Listed : | Yes |
| specific gravity : | 0.94000 to 0.94300 @ 25.00 °C.
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| pounds per gallon - calc. : | 7.822 to 7.847
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| refractive index : | 1.45500 to 1.46300 @ 20.00 °C.
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| melting point : | -12.00 °C. @ 760.00 mm Hg
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| boiling point : | 140.00 to 141.00 °C. @ 1.00 mm Hg
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| acid value : | 8.00 max. KOH/g
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| saponification value : | 278.00 to 286.00
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| vapor density : | >1 ( Air = 1 ) |
| flash point : | > 230.00 °F. TCC ( > 110.00 °C. )
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| logP (o/w) : | 3.48 |
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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| Human experience : | 12 % solution: no irritation or sensitization. |
| Oral Toxicity(LD50) : |
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Oral-Rat >5000.00 mg/kg (Moreno, 1977d)
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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) : | 5800.00 (μg/capita/day) |
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| recommendation for delta-dodecalactone usage levels up to : |
| | 12.0000 % in the fragrance concentrate.
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| recommendation for delta-dodecalactone usage levels up to : |
| | 10.0000 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 |
| NLM Hazardous Substances Data Bank : | search |
| Canada Domestic Sub. List : | Yes |
| EPA Chem. Sub. Inventory : | Yes |
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| WGK Germany : | 2 |
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| | 6-heptyloxan-2-one
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| (EINECS) number : | 211-932-4 |
| RTECS : | UQ0850000 for 713-95-1 |
| chemidplus : | 000713951 |
| EPA Substance Registry Services : | 713-95-1 |
| | (6R)-6-heptyloxan-2-one
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| | (6S)-6-heptyloxan-2-one
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| chemidplus : | 000713951 |
| EPA Substance Registry Services : | 108943-47-1 |
references :
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| | 6-heptyloxan-2-one
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| fl. number : | 10.008 |
| jecfa number : | 236 |
| NIST Chemistry WebBook : | 3668505612 |
| pubchem : | 156190 |
| | (6R)-6-heptyloxan-2-one
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| NIST Chemistry WebBook : | 3668505612 |
| pubchem : | 156190 |
| | (6S)-6-heptyloxan-2-one
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| NIST Chemistry WebBook : | 3668505612 |
| pubchem : | 156190 |
Cosmetics :
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| Cosmetic uses : |
perfuming agents
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other :
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| reference : | Luebke, William tgsc, (1996)¹ |
| CosIng : | cosmetic data |
| VCF-Online: | VCF Volatile Compounds in Food |