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| IUPAC name : | 5-heptyloxolan-2-one |
| InChI : | InChI=1/C11H20O2/c1-2-3-4-5-6-7-10-8-9-11(12)13-10/h10H,2-9H2,1H3 |
| InChIKey : | PHXATPHONSXBIL-UHFFFAOYAL |
| SMILES : | CCCCCCCC1CCC(=O)O1 |
| (EINECS) number : | 203-225-4 |
| cas number : | 104-67-6 |
| beilstein number : | 0081943 |
| fema number : | 3091 |
| coe number : | 179 |
| jecfa number : | 233 |
| fl. number : | 10.002 |
| molar refractivity : | 52.67 ± 0.3 cm3 |
| parachor : | 464.5 ± 6.0 cm3 |
| index of refraction : | 1.449 ± 0.02 |
| surface tension : | 31.3 ± 3.0 dyne/cm |
| density : | 0.938 ± 0.06 g/cm3 |
| polarizability : | 20.88 ± 0.5 10-24cm3 |
| xlogp : | 3.90 |
| molecular weight : | 184.2753000 |
| formula : | C11 H20 O2 |
| BioActivity Analysis : | 99566 |
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| IUPAC name : | (5S)-5-heptyloxolan-2-one |
| InChI : | InChI=1/C11H20O2/c1-2-3-4-5-6-7-10-8-9-11(12)13-10/h10H,2-9H2,1H3/t10-/m0/s1 |
| InChIKey : | PHXATPHONSXBIL-JTQLQIEIBD |
| SMILES : | CCCCCCC[C@H]1CCC(=O)O1 |
| cas number : | 104-67-6 |
| molar refractivity : | 52.67 ± 0.3 cm3 |
| parachor : | 464.5 ± 6.0 cm3 |
| index of refraction : | 1.449 ± 0.02 |
| surface tension : | 31.3 ± 3.0 dyne/cm |
| density : | 0.938 ± 0.06 g/cm3 |
| polarizability : | 20.88 ± 0.5 10-24cm3 |
| xlogp : | 3.90 |
| molecular weight : | 184.2753000 |
| formula : | C11 H20 O2 |
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| fda reg : | unspecified |
h. number : | 2932.29.6000 |
| organoleptics : | |
| odor type : | fruity |
| odor strength : | medium |
odor description : at 100.00 %. | creamy fatty fruity sweet peach oily apricot fresh |
| taste description³ : | at 30.00 ppm. Fatty, coconut, creamy, vanilla, nutty, macadamia and peach |
| substantivity : | 338 hour(s) at 100.00 % |
| properties : | |
| appearence : | colorless to pale yellow clear oily liquid |
| assay : | 99.00 - 100.00 %
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| Food Chemicals Codex Listed : | Yes |
| specific gravity : | 0.94100 - 0.94700 @ 25.00 °C.
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| pounds per gallon - calc. : | 7.830 to 7.880
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| specific gravity : | 0.94200 - 0.94800 @ 20.00 °C.
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| pounds per gallon - calc. : | 7.848 to 7.898
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| refractive index : | 1.44900 - 1.45400 @ 20.00 °C.
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| boiling point : | 164.00 - 166.00 °C. @ 13.00 mm Hg
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| boiling point : | 297.00 °C. @ 760.00 mm Hg
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| acid value : | 5.00 max. KOH/g
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| logp : | 3.06 |
| 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 : | |
| most important hazard(s) : |
Xi - Irritant |
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| Oral Toxicity(LD50) : |
Gavage-Rat [sex: M,F] 18500.00 mg/kg (Jenner et al., 1964)
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| Dermal Toxicity(LD50) : |
Not determined
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| Maximised Survey-derived Daily Intakes (MSDI) : | 1200.00 (μg/capita/day) |
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| flash point ( Deg. F. ) : | 200.00 °F. TCC ( 93.33 °C. )
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| recommendation for gamma-undecalactone (aldehyde C-14) usage levels up to : |
| | 5.0000 % in the fragrance concentrate.
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| recommendation for gamma-undecalactone (aldehyde C-14) usage levels up to : |
| | 90.0000 ppm in the flavor.
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| safety links : | |
| msds : | msds |
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| (EINECS) number : | 203-225-4 |
| rtecs : | YQ2485000 for 104-67-6 |
| chemidplus : | 000104676 |
| epa-srs : | 104-67-6 |
| dtp/nci : | 46118 |
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| chemidplus : | 104-67-6 |
| epa-srs : | 104-67-6 |
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| other : | |
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C of A
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| references : | |
| jecfa number : | 233 |
| fl. number : | 10.002 |
| pubchem : | 150805 |
| NIST Chemistry WebBook : | 758888965 |
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| pubchem : | 36885377 |
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| reference : | Mosciano, Gerard P&F 23, No. 2, 43, (1998)³ |