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| IUPAC name : | 4,7,7-trimethylbicyclo[3.1.1]hept-3-ene |
| InChI : | InChI=1/C10H16/c1-7-4-5-8-6-9(7)10(8,2)3/h4,8-9H,5-6H2,1-3H3 |
| InChIKey : | GRWFGVWFFZKLTI-UHFFFAOYAF |
| SMILES : | CC1=CCC2CC1C2(C)C |
| (EINECS) number : | 201-291-9 |
| cas number : | 80-56-8 |
| beilstein number : | 3194807 |
| fema number : | 2902 |
| coe number : | 2113 |
| jecfa number : | 1329 |
| fl. number : | 01.004 |
| molar refractivity : | 43.96 ± 0.3 cm3 |
| parachor : | 347.5 ± 6.0 cm3 |
| index of refraction : | 1.479 ± 0.02 |
| surface tension : | 25.3 ± 3.0 dyne/cm |
| density : | 0.879 ± 0.06 g/cm3 |
| polarizability : | 17.42 ± 0.5 10-24cm3 |
| xlogp : | 4.20 |
| molecular weight : | 136.2340400 |
| formula : | C10 H16 |
| BioActivity Analysis : | 17389183 |
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| IUPAC name : | (1S,5S)-4,7,7-trimethylbicyclo[3.1.1]hept-3-ene |
| InChI : | InChI=1/C10H16/c1-7-4-5-8-6-9(7)10(8,2)3/h4,8-9H,5-6H2,1-3H3/t8-,9-/m0/s1 |
| InChIKey : | GRWFGVWFFZKLTI-IUCAKERBBG |
| SMILES : | CC1=CC[C@H]2C[C@@H]1C2(C)C |
| (EINECS) number : | 232-077-3 |
| cas number : | 7785-26-4 |
| fema number : | 2902 |
| molar refractivity : | 43.96 ± 0.3 cm3 |
| parachor : | 347.5 ± 6.0 cm3 |
| index of refraction : | 1.479 ± 0.02 |
| surface tension : | 25.3 ± 3.0 dyne/cm |
| density : | 0.879 ± 0.06 g/cm3 |
| polarizability : | 17.42 ± 0.5 10-24cm3 |
| xlogp : | 4.20 |
| molecular weight : | 136.2340400 |
| formula : | C10 H16 |
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| fda reg : | 172.515 175.300 175.320 |
h. number : | 2902.19.0000 |
| organoleptics : | |
| odor type : | herbal |
| odor strength : | high , recommend smelling in a 10.00 % solution or less |
odor description : at 10.00 % in dipropylene glycol. | fresh camphor sweet pine earthy woody |
| taste description³ : | at 5.00 - 100.00 ppm. Intense woody, piney and terpy with camphoraceous and turpentine note. It has herbal, spicy and slightly tropical nuances |
| substantivity : | 4 Hour(s) |
| properties : | |
| appearence : | colorless to pale yellow clear liquid |
| assay : | 97.00 - 100.00 % sum of isomers
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| Food Chemicals Codex Listed : | Yes |
| specific gravity : | 0.85300 - 0.86100 @ 25.00 °C.
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| pounds per gallon - calc. : | 7.098 to 7.164
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| specific gravity : | 0.85400 - 0.86200 @ 20.00 °C.
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| pounds per gallon - calc. : | 7.114 to 7.181
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| refractive index : | 1.46300 - 1.46700 @ 20.00 °C.
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| refractive index : | 1.46400 @ 25.00 °C.
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| optical rotation : | -35.00 to -40.00
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| melting point : | -64.00 - -62.00 °C. @ 760.00 mm Hg
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| boiling point : | 155.00 - 156.00 °C. @ 760.00 mm Hg
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| boiling point : | 72.00 - 73.00 °C. @ 50.00 mm Hg
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| logp : | 4.83 |
| 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 >5000.00 mg/kg
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| flash point ( Deg. F. ) : | 90.00 °F. TCC ( 32.22 °C. )
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| IFRA other specification : | < 10 mmoles / liter peroxides |
| recommendation for alpha-pinene usage levels up to : |
| | 10.0000 % in the fragrance concentrate.
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| recommendation for alpha-pinene usage levels up to : |
| | 160.0000 ppm in the flavor.
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| safety links : | |
| (EINECS) number : | 201-291-9 |
| rtecs : | DT7000000 for 80-56-8 |
| chemidplus : | 000080568 |
| epa-srs : | 80-56-8 |
| dtp/nci : | 7727 |
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| (EINECS) number : | 232-077-3 |
| chemidplus : | 7785-26-4 |
| epa-srs : | 7785-26-4 |
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| other : | |
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| references : | |
| pubchem : | 149630 |
| NIST Chemistry WebBook : | 2864276256 |
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| pubchem : | 48419687 |
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| reference : | Mosciano, Gerard P&F 25, No. 6, 26, (2000)³ |