| |
| Right Click Picture For More Options. (Safari 1.2 (v125) Compatible). |
| |
|
|
| IUPAC name : | 3,7-dimethylocta-1,3,6-triene |
| InChI : | InChI=1/C10H16/c1-5-10(4)8-6-7-9(2)3/h5,7-8H,1,6H2,2-4H3 |
| InChIKey : | IHPKGUQCSIINRJ-UHFFFAOYAG |
| SMILES : | CC(=CCC=C(C)C=C)C |
| cas number : | 13877-91-3 |
| (EINECS) number : | 237-641-2 |
| beilstein number : | 1736172 |
| fema number : | 3539 |
| coe number : | 11015 |
| jecfa number : | 1338 |
| fl. number : | 01.018 |
| molar refractivity : | 47.90 ± 0.3 cm3 |
| parachor : | 385.7 ± 4.0 cm3 |
| index of refraction : | 1.458 ± 0.02 |
| surface tension : | 23.3 ± 3.0 dyne/cm |
| density : | 0.776 ± 0.06 g/cm3 |
| polarizability : | 18.99 ± 0.5 10-24cm3 |
| XlogP : | 4.30 |
| molecular weight : | 136.2340400 |
| formula : | C10 H16 |
| NMR Predictor : | Predict |
|
|
| |
|
| IUPAC name : | (3Z)-3,7-dimethylocta-1,3,6-triene |
| InChI : | InChI=1/C10H16/c1-5-10(4)8-6-7-9(2)3/h5,7-8H,1,6H2,2-4H3/b10-8- |
| InChIKey : | IHPKGUQCSIINRJ-NTMALXAHBW |
| SMILES : | CC(=CC\C=C(\C)/C=C)C |
| cas number : | 3338-55-4 |
| (EINECS) number : | 222-081-3 |
| fema number : | 3539 |
| coe number : | 11015 |
| fl. number : | 01.064 |
| molar refractivity : | 47.90 ± 0.3 cm3 |
| parachor : | 385.7 ± 4.0 cm3 |
| index of refraction : | 1.458 ± 0.02 |
| surface tension : | 23.3 ± 3.0 dyne/cm |
| density : | 0.776 ± 0.06 g/cm3 |
| polarizability : | 18.99 ± 0.5 10-24cm3 |
| XlogP : | 4.30 |
| molecular weight : | 136.2340400 |
| formula : | C10 H16 |
| NMR Predictor : | Predict |
|
|
| |
|
| IUPAC name : | (3E)-3,7-dimethylocta-1,3,6-triene |
| InChI : | InChI=1/C10H16/c1-5-10(4)8-6-7-9(2)3/h5,7-8H,1,6H2,2-4H3/b10-8+ |
| InChIKey : | IHPKGUQCSIINRJ-CSKARUKUBC |
| SMILES : | CC(=CC\C=C(/C)\C=C)C |
| cas number : | 3779-61-1 |
| (EINECS) number : | 223-241-5 |
| fema number : | 3539 |
| molar refractivity : | 47.90 ± 0.3 cm3 |
| parachor : | 385.7 ± 4.0 cm3 |
| index of refraction : | 1.458 ± 0.02 |
| surface tension : | 23.3 ± 3.0 dyne/cm |
| density : | 0.776 ± 0.06 g/cm3 |
| polarizability : | 18.99 ± 0.5 10-24cm3 |
| XlogP : | 4.30 |
| molecular weight : | 136.2340400 |
| formula : | C10 H16 |
| NMR Predictor : | Predict |
|
|
| |
|
| export tariff code : | 2901.29.0000 |
| fda reg : | 172.515 |
Suppliers :
|
| Fleurchem : | ocimene
natural |
| IFF : | Ocimene
≥90% (sum of isomers) Odor: Characteristic note reminding of a licorice, anise, citrus, lime, green, metallic combination. |
| John D. Walsh : | Ocimene PQ
|
| John D. Walsh : | Ocimene
|
| Mane : | cis-ocimene
(ex Petitgrain bigaradier) |
| Moellhausen : | ocimene
90% min. nature identical kosher Odor: Characteristic note reminding of a licorice, anise, citrus, lime, green, metallic combination. |
| Penta : | 3,7-dimethyl-1,3,6-octatriene
|
| Sigma-Aldrich-SAFC : | Ocimene
90+ % (mixture of isomers) |
organoleptics :
|
| odor type : | floral |
| odor strength : | medium |
odor description : at 100.00 %. | citrus tropical green terpene woody green |
| substantivity : | 4 Hour(s) |
properties :
|
| appearence : | colorless clear liquid |
| assay : | 80.00 to 100.00 % sum of isomers
|
| Food Chemicals Codex Listed : | No |
| specific gravity : | 0.80100 to 0.80500 @ 25.00 °C.
|
| pounds per gallon - calc. : | 6.665 to 6.698
|
| refractive index : | 1.47800 to 1.49100 @ 20.00 °C.
|
| boiling point : | 176.00 to 178.00 °C. @ 760.00 mm Hg
|
| acid value : | 1.00 max. KOH/g
|
| vapor pressure : | 2.68000 mm/Hg @ 25.00 °C. |
| flash point : | 143.00 °F. TCC ( 61.67 °C. )
|
| logP (o/w) : | 4.70 |
safety :
|
| most important hazard(s) : | Xn N - Harmful, Dangerous for the environment. |
| |
R 22 - Harmful if swallowed. R 36/38 - Irritating to skin and eyes. R 51/53 - Toxic to aquatic organisms, may cause long-term adverse effects in the aquatic environment. R 65 - Harmful: may cause lung damage if swallowed. 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 36/37/39 - Wear suitable clothing, gloves and eye/face protection. S 61 - Avoid release to the environment. Refer to special instructions/safety data sheet. S 62 - If swallowed, do not induce vomiting: seek medical advice immediately and show this container or label.
|
| Human experience : | 5 % solution: no irritation or sensitization. |
| Oral Toxicity(LD50) : |
| |
Oral-Rat 5000.00 mg/kg (Moreno, 1976z)
|
| Dermal Toxicity(LD50) : |
| |
Not determined
|
| Inhalation Toxicity(LC50) : |
| |
Not determined
|
| |
safety in use :
|
| Maximised Survey-derived Daily Intakes (MSDI-EU) : | 55.00 (μg/capita/day) |
| Maximised Survey-derived Daily Intakes (MSDI-USA) : | 11.00 (μg/capita/day) |
| Structure Class : | I |
| |
| recommendation for beta-ocimene usage levels up to : |
| | 25.0000 % in the fragrance concentrate.
|
| recommendation for beta-ocimene usage levels up to : |
| | 10.0000 ppm in the flavor.
|
safety references :
|
| European Food Safety Athority(efsa) : | Flavor usage levels; Subacute, Subchronic, Chronic and Carcinogenicity Studies; Developmental / Reproductive Toxicity Studies; Genotoxicity Studies... |
| EPI System : | view |
| Canada Domestic Sub. List : | Yes |
| EPA Chem. Sub. Inventory : | Yes |
| WISER : | UN 2319 |
| |
| WGK Germany : | 2 |
| |
| |
| |
| | 3,7-dimethylocta-1,3,6-triene
|
| (EINECS) number : | 237-641-2 |
| chemidplus : | 013877913 |
| EPA Substance Registry Services : | 13877-91-3 |
| |
| |
| | (3Z)-3,7-dimethylocta-1,3,6-triene
|
| (EINECS) number : | 222-081-3 |
| chemidplus : | 003338554 |
| EPA Substance Registry Services : | 3338-55-4 |
| |
| |
| | (3E)-3,7-dimethylocta-1,3,6-triene
|
| (EINECS) number : | 223-241-5 |
| chemidplus : | 013877913 |
| EPA Substance Registry Services : | 3779-61-1 |
references :
|
| | 3,7-dimethylocta-1,3,6-triene
|
| fl. number : | 01.018 |
| jecfa number : | 1338 |
| NIST Chemistry WebBook : | 13877913 |
| pubchem : | 29286396 |
| | (3Z)-3,7-dimethylocta-1,3,6-triene
|
| fl. number : | 01.064 |
| NIST Chemistry WebBook : | 895027364 |
| pubchem : | 161742 |
| | (3E)-3,7-dimethylocta-1,3,6-triene
|
| NIST Chemistry WebBook : | 60136743 |
| pubchem : | 169056 |
Cosmetics :
|
| Cosmetic uses : |
perfuming agents
|
other :
|
| CosIng : | cosmetic data |
| VCF-Online: | VCF Volatile Compounds in Food |