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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 |
| cas number : | 80-56-8 |
| (EINECS) number : | 201-291-9 |
| 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 (IUPAC) |
| formula : | C10 H16 |
| BioActivity Analysis : | 17389183 |
| NMR Predictor : | Predict |
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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 |
| cas number : | 7785-26-4 |
| (EINECS) number : | 232-077-3 |
| 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 (IUPAC) |
| formula : | C10 H16 |
| NMR Predictor : | Predict |
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| export tariff code : | 2902.19.0000 |
| fda reg : | 172.515 175.300 175.320 |
Suppliers :
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| Advanced Biotech : | alpha-pinene
98% min. natural Odor: Pine |
| Berje : | alpha-Pinene P & F
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| Citrus and Allied Essences : | alpha-pinene
(refined) (natural) Odor: warm-resinous pine-like odor or turpentine |
| Fleurchem : | alpha-pinene
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| John D. Walsh : | alpha-Pinene
99% Natural |
| Nippon Terpene : | alpha-Pinene
95% up |
| Penta : | alpha-pinene
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| Penta : | alpha-pinene
natural |
| Robertet : | Pinene alpha
naturel |
| Takasago : | alpha-Pinene 95
≥95% as alpha-Pinene Odor: Warm, resinous, refreshing pine-like. |
| Takasago : | alpha-Pinene P and F
≥97% as alpha-Pinene Odor: Dry.woody, resinous-piney |
| Vigon : | Pinene Alpha
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organoleptics :
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| odor type : | herbal |
| odor strength : | high , recommend smelling in a 10.00 % solution or less |
odor description :¹ at 10.00 % in dipropylene glycol. | fresh camphor sweet pine earthy woody |
| odor sample from : | Berje Inc. |
| substantivity : | 4 Hour(s) |
properties :
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| appearence : | colorless to pale yellow clear liquid |
| assay : | 97.00 to 100.00 % sum of isomers
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| Food Chemicals Codex Listed : | Yes |
| specific gravity : | 0.85300 to 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 to 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 to 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 to -62.00 °C. @ 760.00 mm Hg
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| boiling point : | 155.00 to 156.00 °C. @ 760.00 mm Hg
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| boiling point : | 72.00 to 73.00 °C. @ 50.00 mm Hg
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| vapor pressure : | 4.75000 mm/Hg @ 25.00 °C. |
| flash point : | 90.00 °F. TCC ( 32.22 °C. )
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| logP (o/w) : | 4.83 |
| 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 :
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| most important hazard(s) : | Xn N - Harmful, Dangerous for the environment. |
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R 10 - Flammable. R 22 - Harmful if swallowed. R 36/38 - Irritating to skin and eyes. R 50/53 - Very toxic to aquatic organisms, may cause long-term adverse effects in the aquatic environment. S 02 - Keep out of the reach of children. S 16 - Keep away from sources of ignition - No Smoking. S 20/21 - When using do not eat, drink or smoke. S 24/25 - Avoid contact with skin and eyes. S 26 - In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. S 37/39 - Wear suitable gloves and eye/face protection. S 60 - This material and its container must be disposed of as hazardous waste. 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.
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| Human experience : | 1 % solution: no irritation or sensitization. |
| Oral Toxicity(LD50) : |
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Oral-Rat [sex: M,F] 3700.00 mg/kg (Moreno, 1972n)
Intraperitoneal-Mouse >500.00 mg/kg
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| Dermal Toxicity(LD50) : |
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Skin-Rabbit >5000.00 mg/kg
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| Inhalation Toxicity(LC50) : |
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Not determined
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safety in use :
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| Maximised Survey-derived Daily Intakes (MSDI-EU) : | 1836.00 (μg/capita/day) |
| Maximised Survey-derived Daily Intakes (MSDI-USA) : | 2444.00 (μg/capita/day) |
| Structure Class : | I |
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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 references :
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| European Food Safety Athority(efsa) : | Flavor usage levels; Subacute, Subchronic, Chronic and Carcinogenicity Studies; Developmental / Reproductive Toxicity Studies; Genotoxicity Studies... |
| EPI System : | view |
| NLM Hazardous Substances Data Bank : | search |
| Chemical Carcinogenesis Research Information System : | Search |
| AIDS Citations : | Search |
| Cancer Citations : | Search |
| Toxicology Citations : | Search |
| Env. Mutagen Info. Center : | Search |
| Canada Domestic Sub. List : | Yes |
| EPA Chem. Sub. Inventory : | Yes |
| WISER : | UN 2368 |
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| WGK Germany : | 3 |
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| | 4,7,7-trimethylbicyclo[3.1.1]hept-3-ene
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| (EINECS) number : | 201-291-9 |
| RTECS : | DT7000000 for 80-56-8 |
| chemidplus : | 000080568 |
| EPA/NOAA CAMEO : | hazardous materials |
| EPA Substance Registry Services : | 80-56-8 |
| dtp/nci : | 7727 |
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| | (1S,5S)-4,7,7-trimethylbicyclo[3.1.1]hept-3-ene
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| (EINECS) number : | 232-077-3 |
| chemidplus : | 7785-26-4 |
| EPA Substance Registry Services : | 7785-26-4 |
references :
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| | 4,7,7-trimethylbicyclo[3.1.1]hept-3-ene
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| fl. number : | 01.004 |
| jecfa number : | 1329 |
| NIST Chemistry WebBook : | 2864276256 |
| pubchem : | 149630 |
| | (1S,5S)-4,7,7-trimethylbicyclo[3.1.1]hept-3-ene
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| pubchem : | 48419687 |
Cosmetics :
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| Cosmetic uses : |
perfuming agents
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other :
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| reference : | Luebke, William tgsc, (1986)¹ |
| CosIng : | cosmetic data |
| VCF-Online: | VCF Volatile Compounds in Food |