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| IUPAC name : | 3,7-dimethylocta-2,6-dienenitrile |
| InChI : | InChI=1/C10H15N/c1-9(2)5-4-6-10(3)7-8-11/h5,7H,4,6H2,1-3H3 |
| InChIKey : | HLCSDJLATUNSSI-UHFFFAOYAA |
| SMILES : | CC(=CCCC(=CC#N)C)C |
| (EINECS) number : | 225-918-0 |
| cas number : | 5146-66-7 |
| fl. number : | 16.050 |
| molar refractivity : | 48.09 ± 0.3 cm3 |
| parachor : | 405.0 ± 4.0 cm3 |
| index of refraction : | 1.465 ± 0.02 |
| surface tension : | 29.4 ± 3.0 dyne/cm |
| density : | 0.858 ± 0.06 g/cm3 |
| polarizability : | 19.06 ± 0.5 10-24cm3 |
| xlogp : | 2.70 |
| molecular weight : | 149.2328000 |
| formula : | C10 H15 N |
| BioActivity Analysis : | 408316 |
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| IUPAC name : | (2E)-3,7-dimethylocta-2,6-dienenitrile |
| InChI : | InChI=1/C10H15N/c1-9(2)5-4-6-10(3)7-8-11/h5,7H,4,6H2,1-3H3/b10-7+ |
| InChIKey : | HLCSDJLATUNSSI-JXMROGBWBP |
| SMILES : | CC(=CCC/C(=C/C#N)/C)C |
| (EINECS) number : | 226-982-2 |
| cas number : | 5585-39-7 |
| molar refractivity : | 48.09 ± 0.3 cm3 |
| parachor : | 405.0 ± 4.0 cm3 |
| index of refraction : | 1.465 ± 0.02 |
| surface tension : | 29.4 ± 3.0 dyne/cm |
| density : | 0.858 ± 0.06 g/cm3 |
| polarizability : | 19.06 ± 0.5 10-24cm3 |
| xlogp : | 2.70 |
| molecular weight : | 149.2328000 |
| formula : | C10 H15 N |
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| IUPAC name : | (2Z)-3,7-dimethylocta-2,6-dienenitrile |
| InChI : | InChI=1/C10H15N/c1-9(2)5-4-6-10(3)7-8-11/h5,7H,4,6H2,1-3H3/b10-7- |
| InChIKey : | HLCSDJLATUNSSI-YFHOEESVBE |
| SMILES : | CC(=CCC/C(=C\C#N)/C)C |
| (EINECS) number : | 250-883-3 |
| cas number : | 31983-27-4 |
| molar refractivity : | 48.09 ± 0.3 cm3 |
| parachor : | 405.0 ± 4.0 cm3 |
| index of refraction : | 1.465 ± 0.02 |
| surface tension : | 29.4 ± 3.0 dyne/cm |
| density : | 0.858 ± 0.06 g/cm3 |
| polarizability : | 19.06 ± 0.5 10-24cm3 |
| xlogp : | 2.70 |
| molecular weight : | 149.2328000 |
| formula : | C10 H15 N |
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| fda reg : | unspecified |
h. number : | 2926.90.0000 |
| organoleptics : | |
| odor type : | citrus |
| odor strength : | medium ,
recommend smelling in a 10.00 % solution or less |
odor description :
at 10.00 % in dipropylene glycol. | citrus lemon nitrile aldehydic metallic |
| substantivity : | 56 Hour(s) |
| properties : | |
| appearence : | pale yellow clear liquid |
| assay : | 98.00 - 100.00 % sum of isomers
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| Food Chemicals Codex Listed : | No |
| specific gravity : | 0.86200 - 0.87000 @ 25.00 °C.
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| pounds per gallon - calc. : | 7.173 to 7.239
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| specific gravity : | 0.86300 - 0.87100 @ 20.00 °C.
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| pounds per gallon - calc. : | 7.189 to 7.256
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| refractive index : | 1.47100 - 1.47600 @ 20.00 °C.
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| boiling point : | 110.00 °C. @ 1.30 mm Hg
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| boiling point : | 222.00 °C. @ 760.00 mm Hg
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| logp : | 3.37 |
| safety : | |
| most important hazard(s) : |
Xn - Harmful. |
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| Oral Toxicity(LD50) : |
Oral-Rat 3100.00 mg/kg FCTXAV 14,787,1976
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| Dermal Toxicity(LD50) : |
Skin-Rabbit 4300.00 mg/kg FCTXAV 14,787,1976
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| flash point ( Deg. F. ) : | > 230.00 °F. TCC ( > 110.00 °C. )
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| recommendation for geranyl nitrile usage levels up to : |
| | PROHIBITED : Should not be used as a fragrance ingredient.
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| recommendation for geranyl nitrile usage levels up to : |
| | not for flavor use.
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| safety links : | |
| (EINECS) number : | 225-918-0 |
| rtecs : | RG5370000 for 5146-66-7 |
| chemidplus : | 005585397 |
| epa-srs : | 5146-66-7 |
| dtp/nci : | 109052 |
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| (EINECS) number : | 226-982-2 |
| chemidplus : | 5585-39-7 |
| epa-srs : | 5585-39-7 |
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| (EINECS) number : | 250-883-3 |
| chemidplus : | 031983274 |
| epa-srs : | 31983-27-4 |
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| other : | |
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| references : | |
| pubchem : | 164479 |
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| pubchem : | 10527247 |
| NIST Chemistry WebBook : | 3261281576 |
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| pubchem : | 739259 |
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