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| IUPAC Name - | 6-pentyloxan-2-one |
| InChI - | InChI=1/C10H18O2/c1-2-3-4-6-9-7-5-8-10(11)12-9/h9H,2-8H2,1H3 |
| InChIKey - | GHBSPIPJMLAMEP-UHFFFAOYAW |
| SMILES - | CCCCCC1CCCC(=O)O1 |
| CAS Number : | 705-86-2 |
| (EINECS) Number : | 211-889-1 |
| Beilstein Number : | 0117520 |
| FEMA Number : | 2361 |
| COE Number : | 621 |
| Molar Refractivity : | 48.01 ± 0.3 cm3 (est) |
| Parachor : | 424.4 ± 6.0 cm3 (est) |
| Index of Refraction : | 1.443 ± 0.02 (est) |
| Surface Tension : | 30.1 ± 3.0 dyne/cm (est) |
| Density : | 0.940 ± 0.06 g/cm3 (est) |
| Polarizability : | 19.03 ± 0.5 10-24cm3 (est) |
| XlogP : | 3.10 (est) |
| Molecular Weight : | 170.2487200 (IUPAC) (PT) (112) |
| Formula : | C10 H18 O2 |
| Pherobase Floral: | view |
| NMR Predictor : | Predict |
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| IUPAC Name - | (6R)-6-pentyloxan-2-one |
| InChI - | InChI=1/C10H18O2/c1-2-3-4-6-9-7-5-8-10(11)12-9/h9H,2-8H2,1H3/t9-/m1/s1 |
| InChIKey - | GHBSPIPJMLAMEP-SECBINFHBT |
| SMILES - | CCCCC[C@@H]1CCCC(=O)O1 |
| CAS Number : | 2825-91-4 |
| Molar Refractivity : | 48.01 ± 0.3 cm3 (est) |
| Parachor : | 424.4 ± 6.0 cm3 (est) |
| Index of Refraction : | 1.443 ± 0.02 (est) |
| Surface Tension : | 30.1 ± 3.0 dyne/cm (est) |
| Density : | 0.940 ± 0.06 g/cm3 (est) |
| Polarizability : | 19.03 ± 0.5 10-24cm3 (est) |
| XlogP : | 3.10 (est) |
| Molecular Weight : | 170.2487200 (IUPAC) (PT) (112) |
| Formula : | C10 H18 O2 |
| NMR Predictor : | Predict |
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| IUPAC Name - | (6S)-6-pentyloxan-2-one |
| InChI - | InChI=1/C10H18O2/c1-2-3-4-6-9-7-5-8-10(11)12-9/h9H,2-8H2,1H3/t9-/m0/s1 |
| InChIKey - | GHBSPIPJMLAMEP-VIFPVBQEBQ |
| SMILES - | CCCCC[C@H]1CCCC(=O)O1 |
| CAS Number : | 59285-67-5 |
| Molar Refractivity : | 48.01 ± 0.3 cm3 (est) |
| Parachor : | 424.4 ± 6.0 cm3 (est) |
| Index of Refraction : | 1.443 ± 0.02 (est) |
| Surface Tension : | 30.1 ± 3.0 dyne/cm (est) |
| Density : | 0.940 ± 0.06 g/cm3 (est) |
| Polarizability : | 19.03 ± 0.5 10-24cm3 (est) |
| XlogP : | 3.10 (est) |
| Molecular Weight : | 170.2487200 (IUPAC) (PT) (112) |
| Formula : | C10 H18 O2 |
| NMR Predictor : | Predict |
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| Category : | flavor and fragrance agents |
EU / EUROPA / FDA / JECFA Information :
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| JECFA Food Flavoring : | delta-Decalactone.
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| Fl@vouring Number : | 10.007
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| FDA Mainterm : | DELTA-DECALACTONE. |
| FDA Regulation. : | FDA PART 172 -- FOOD ADDITIVES PERMITTED FOR DIRECT ADDITION TO FOOD FOR HUMAN CONSUMPTION Subpart F--Flavoring Agents and Related Substances Sec. 172.515 Synthetic flavoring substances and adjuvants.
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Suppliers :
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| Advanced Biotech : | delta-decalactone
95% min. natural Odor: Peach, creamy |
| Advanced Biotech : | delta-decalactone
99% min. synthetic Odor: Peach, creamy |
| Bedoukian Research : | delta-DECALACTONE
≥98.0% (sum of isomers), Kosher Odor: A creamy, coconut, peach-like odor with celery undertones For creamy, tropical nuances in household products or fragrances. Flavor: sweet dairy creamy coconut fatty fruity Used in mango, nectarine, coconut, raspberry flavors and as a coumarin replacer. |
| Berje : | delta-Decalactone
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| Citrus and Allied Essences : | delta-Decalactone
(natural) Odor: sweet oily coconut fruity peach creamy dairy |
| Citrus and Allied Essences : | delta-Decalactone
FCC Odor: sweet oily coconut fruity peach creamy dairy |
| Fleurchem : | d-decalactone
natural |
| Fleurchem : | d-decalactone
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| Fontarome : | DELTA-DECALACTONE
Odor: Coconut-fruity |
| IFF : | delta-Decalactone
≥98.00%, natural, Kosher |
| Inoue : | delta-DECALACTONE
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| Mane : | delta-decalactone
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| Moellhausen : | delta-decalactone
98% min. nature identical kosher Odor: fruity, peach note, butter. Flavor: fruity peach note, creamy, nutty. |
| Mooreganics : | delta-Decalactone
Natural (Organic Compliant) Odor: COCONUT-LIKE, PEACH, FRUITY |
| Penta : | delta-decalactone
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| Polarome : | delta-DECALACTONE
FCC |
| SAFC Global® : | delta-Decalactone
≥98%, FCC, Kosher Odor: butter; coconut; creamy; fruity; peach; plum; sweet; wine-like. |
| SAFC Global® : | delta-Decalactone
≥98%, natural, FCC, Kosher, FG Odor: butter; coconut; creamy; fruity; peach; plum; sweet; wine-like. |
Organoleptics :
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| Odor Type : | coconut |
| Odor Strength : | medium |
Odor Description: at 100.00 %. | fresh sweet oily coconut fruity peach creamy dairy Luebke, William tgsc, (1997) |
| Odor sample from : | CA Aromatics Company Inc. |
Odor Description:
| Sweet, creamy, Iactonic, fatly, coconut, milky Mosciano, Gerard P&F 21, No. 3, 51, (1996) |
Taste Description:
| Coconut, creamy, fatty, butfery, milky and nutty with a slightly fruity nuance Mosciano, Gerard P&F 21, No. 3, 51, (1996) |
| Substantivity : | 400 Hour(s) |
Properties :
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| Appearence : | colorless clear liquid |
| Assay : | 98.00 to 100.00 % sum of isomers
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| Food Chemicals Codex Listed : | Yes |
| Specific Gravity : | 0.95800 to 0.97600 @ 25.00 °C.
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| Pounds per Gallon - est. : | 7.972 to 8.121
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| Refractive Index : | 1.45600 to 1.45900 @ 20.00 °C.
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| Melting Point : | -27.00 °C. @ 760.00 mm Hg
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| Boiling Point : | 117.00 to 120.00 °C. @ 0.02 mm Hg
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| Boiling Point : | 281.00 °C. @ 760.00 mm Hg
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| Acid Value : | 5.00 max. KOH/g
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| Saponification Value : | 323.00 to 333.00
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| Vapor Pressure : | 0.00100 mm/Hg @ 20.00 °C. |
| Flash Point : | > 230.00 °F. TCC ( > 110.00 °C. )
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| logP (o/w) : | 2.42 |
| Shelf Life : | 12.00 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 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 : | 1 % solution: no irritation or sensitization. |
| Oral Toxicity(LD50) : | |
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Oral-Rat >5000.00 mg/kg (Levenstein, 1975c)
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| Dermal Toxicity(LD50) : | |
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Skin-Rabbit >5.00 gm/kg FCTXAV
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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 : | flavor and fragrance agents |
| Maximised Survey-derived Daily Intakes (MSDI-EU) : | 7200.00 (μg/capita/day) |
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| Recommendation for delta-decalactone fragrance usage levels up to : |
| | 8.0000 % in the fragrance concentrate.
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| Recommendation for delta-decalactone flavor usage levels up to : |
| | 50.0000 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 |
| Env. Mutagen Info. Center : | Search |
| Canada Domestic Sub. List : | Yes |
| EPA Chem. Sub. Inventory : | Yes |
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| WGK Germany : | 1 |
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| | 6-pentyloxan-2-one |
| (EINECS) Number : | 211-889-1 |
| Chemidplus : | 000705862 |
| EPA Substance Registry Services : | 705-86-2 |
| RTECS : | UQ1355000 for cas# 705-86-2 |
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| | (6R)-6-pentyloxan-2-one |
| Chemidplus : | 2825-91-4 |
| EPA Substance Registry Services : | 2825-91-4 |
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| | (6S)-6-pentyloxan-2-one |
| Chemidplus : | 59285-67-5 |
| EPA Substance Registry Services : | 59285-67-5 |
References :
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| | 6-pentyloxan-2-one |
| NIST Chemistry WebBook : | 679419431 |
| Pubchem : | 156154 |
| Flavornet : | 705-86-2 |
| | (6R)-6-pentyloxan-2-one |
| Pubchem : | 40891473 |
| | (6S)-6-pentyloxan-2-one |
| Pubchem : | 43216243 |
Cosmetics :
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| Cosmetic Uses : |
masking agents
perfuming agents
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Other :
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| CosIng : | cosmetic data |
| FDA Everything Added to Food in the United States (EAFUS) | View |
| Export Tariff Code : | 2932.29.6000 |
| FMA : | listed |
| RIFM : | listed |
| VCF-Online: | VCF Volatile Compounds in Food |