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| IUPAC name : | 3,7-dimethylocta-2,6-dienoic acid |
| InChI : | InChI=1/C10H16O2/c1-8(2)5-4-6-9(3)7-10(11)12/h5,7H,4,6H2,1-3H3,(H,11,12) |
| InChIKey : | ZHYZQXUYZJNEHD-UHFFFAOYAS |
| SMILES : | CC(=CCCC(=CC(=O)O)C)C |
| (EINECS) number : | 207-299-9 |
| cas number : | 459-80-3 |
| beilstein number : | 1763804 |
| fema number : | 4121 |
| coe number : | 10094 |
| fl. number : | 08.081 |
| molar refractivity : | 49.74 ± 0.3 cm3 |
| parachor : | 418.5 ± 4.0 cm3 |
| index of refraction : | 1.480 ± 0.02 |
| surface tension : | 32.6 ± 3.0 dyne/cm |
| density : | 0.960 ± 0.06 g/cm3 |
| polarizability : | 19.71 ± 0.5 10-24cm3 |
| xlogp : | 2.60 |
| molecular weight : | 168.2328400 |
| formula : | C10 H16 O2 |
| BioActivity Analysis : | 132362 |
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| IUPAC name : | (2E)-3,7-dimethylocta-2,6-dienoic acid |
| InChI : | InChI=1/C10H16O2/c1-8(2)5-4-6-9(3)7-10(11)12/h5,7H,4,6H2,1-3H3,(H,11,12)/b9-7+ |
| InChIKey : | ZHYZQXUYZJNEHD-VQHVLOKHBQ |
| SMILES : | CC(=CCC/C(=C/C(=O)O)/C)C |
| cas number : | 4698-08-2 |
| molar refractivity : | 49.74 ± 0.3 cm3 |
| parachor : | 418.5 ± 4.0 cm3 |
| index of refraction : | 1.480 ± 0.02 |
| surface tension : | 32.6 ± 3.0 dyne/cm |
| density : | 0.960 ± 0.06 g/cm3 |
| polarizability : | 19.71 ± 0.5 10-24cm3 |
| xlogp : | 2.60 |
| molecular weight : | 168.2328400 |
| formula : | C10 H16 O2 |
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| IUPAC name : | (2Z)-3,7-dimethylocta-2,6-dienoic acid |
| InChI : | InChI=1/C10H16O2/c1-8(2)5-4-6-9(3)7-10(11)12/h5,7H,4,6H2,1-3H3,(H,11,12)/b9-7- |
| InChIKey : | ZHYZQXUYZJNEHD-CLFYSBASBI |
| SMILES : | CC(=CCC/C(=C\C(=O)O)/C)C |
| cas number : | 4613-38-1 |
| molar refractivity : | 49.74 ± 0.3 cm3 |
| parachor : | 418.5 ± 4.0 cm3 |
| index of refraction : | 1.480 ± 0.02 |
| surface tension : | 32.6 ± 3.0 dyne/cm |
| density : | 0.960 ± 0.06 g/cm3 |
| polarizability : | 19.71 ± 0.5 10-24cm3 |
| xlogp : | 2.60 |
| molecular weight : | 168.2328400 |
| formula : | C10 H16 O2 |
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| fda reg : | unspecified |
h. number : | unspecified |
| organoleptics : | |
| odor type : | green |
| odor strength : | medium ,
recommend smelling in a 10.00 % solution or less |
odor description¹ :
at 10.00 % in propylene glycol. | dry weedy acidic green moldy feet woody |
| taste description² : | at 25.00 ppm in water.
dry weedy musty green woody |
| substantivity : | 272 hour(s) at 100.00 % |
| properties : | |
| appearence : | colorless to pale yellow clear oily liquid |
| assay : | 85.00 - 100.00 % sum of isomers
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| Food Chemicals Codex Listed : | No |
| specific gravity : | 0.95200 - 0.95800 @ 25.00 °C.
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| pounds per gallon - calc. : | 7.922 to 7.972
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| refractive index : | 1.47900 - 1.48900 @ 20.00 °C.
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| boiling point : | 250.00 °C. @ 760.00 mm Hg
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| logp : | 3.46 |
| safety : | |
| most important hazard(s) : |
Xn - Harmful. |
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| Oral Toxicity(LD50) : |
Oral-Rat 3700.00 mg/kg
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| Dermal Toxicity(LD50) : |
Skin-Rabbit 1750.00 mg/kg
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| flash point ( Deg. F. ) : | 230.00 °F. TCC ( 110.00 °C. )
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| recommendation for geranic acid usage levels up to : |
| | 1.0000 % in the fragrance concentrate.
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| Use levels for FEMA GRAS flavoring substances on which the FEMA Expert Panel based its judgments that the substances are generally recognized as safe (GRAS). |
| publication number : 22. |
| 4121 | average usual ppm | average maximum ppm |
| baked goods : | 10.00000 | 50.00000 |
| beverages(nonalcoholic) : | 3.00000 | 15.00000 |
| beverages(alcoholic) : | - | - |
| breakfast cereal : | 5.00000 | 25.00000 |
| cheese : | 3.00000 | 15.00000 |
| chewing gum : | - | - |
| condiments / relishes : | 5.00000 | 25.00000 |
| confectionery froastings : | 10.00000 | 50.00000 |
| egg products : | - | - |
| fats / oils : | 2.00000 | 10.00000 |
| fish products : | 2.00000 | 10.00000 |
| frozen dairy : | 3.00000 | 15.00000 |
| fruit ices : | 3.00000 | 15.00000 |
| gelatins / puddings : | 5.00000 | 25.00000 |
| granulated sugar : | - | - |
| gravies : | 15.00000 | 75.00000 |
| hard candy : | - | - |
| imitation dairy : | 3.00000 | 15.00000 |
| instant coffee / tea : | - | - |
| jams / jellies : | 5.00000 | 25.00000 |
| meat products : | 2.00000 | 10.00000 |
| milk products : | 3.00000 | 15.00000 |
| nut products : | - | - |
| other grains : | 5.00000 | 25.00000 |
| poultry : | 2.00000 | 10.00000 |
| processed fruits : | 2.00000 | 10.00000 |
| processed vegetables : | - | - |
| reconstituted vegetables : | - | - |
| seasonings / flavors : | 5.00000 | 25.00000 |
| snack foods : | 10.00000 | 50.00000 |
| soft candy : | - | - |
| soups : | 5.00000 | 25.00000 |
| sugar substitutes : | - | - |
| sweet sauces : | 5.00000 | 25.00000 |
| safety links : | |
| (EINECS) number : | 207-299-9 |
| rtecs : | RG5380000 for 459-80-3 |
| chemidplus : | 459-80-3 |
| epa-srs : | 459-80-3 |
| dtp/nci : | 229335 |
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| chemidplus : | 004698082 |
| epa-srs : | 4698-08-2 |
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| chemidplus : | 4613-38-1 |
| epa-srs : | 4613-38-1 |
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| other : | |
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| references : | |
| fl. number : | 08.081 |
| pubchem : | 132362 |
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| pubchem : | 684806 |
| NIST Chemistry WebBook : | 2976879768 |
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| pubchem : | 39342196 |
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| reference : | Luebke, William tgsc, (2006)¹ |
| reference : | Luebke, William tgsc, (2006)² |