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| IUPAC name : | 7,7-dimethyl-4-methylidenebicyclo[3.1.1]heptane |
| InChI : | InChI=1/C10H16/c1-7-4-5-8-6-9(7)10(8,2)3/h8-9H,1,4-6H2,2-3H3 |
| InChIKey : | WTARULDDTDQWMU-UHFFFAOYAW |
| SMILES : | CC1(C2CCC(=C)C1C2)C |
| cas number : | 127-91-3 |
| (EINECS) number : | 204-872-5 |
| fema number : | 2903 |
| coe number : | 2114 |
| jecfa number : | 1330 |
| fl. number : | 01.003 |
| molar refractivity : | 43.67 ± 0.4 cm3 |
| parachor : | 349.0 ± 6.0 cm3 |
| index of refraction : | 1.483 ± 0.03 |
| surface tension : | 27.0 ± 5.0 dyne/cm |
| density : | 0.88 ± 0.1 g/cm3 |
| polarizability : | 17.34 ± 0.5 10-24cm3 |
| XlogP : | 4.20 |
| molecular weight : | 136.2340400 (IUPAC) |
| formula : | C10 H16 |
| BioActivity Analysis : | 107522 |
| 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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| Berje : | beta-Pinene P & F
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| Citrus and Allied Essences : | beta-pinene
(refined) (natural) |
| Moellhausen : | beta-pinene L-
96% min. nature identical kosher Odor: sharp, terpenic, conifers Flavor: terpene |
| Nippon Terpene : | beta-Pinene
95% up |
| Penta : | beta-pinene
natural |
| Penta : | beta-pinene
synthetic |
| Polarome : | beta-pinene
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| Robertet : | Pinene beta 95 PF
naturel |
| Takasago : | beta-Pinene P and F
≥98% as beta-Pinene Odor: Warm, resinous, refreshing pine-like. |
| Vigon : | Pinene Beta
Odor: RESINOUS-PINEY |
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. | dry woody resinous pine hay green |
| odor sample from : | SCM Glidco Organics |
| substantivity : | 4 Hour(s) |
properties :
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| appearence : | colorless clear liquid |
| assay : | 97.00 to 100.00 %
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| Food Chemicals Codex Listed : | No |
| specific gravity : | 0.86700 to 0.87100 @ 25.00 °C.
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| pounds per gallon - calc. : | 7.214 to 7.248
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| specific gravity : | 0.86400 to 0.87200 @ 20.00 °C.
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| pounds per gallon - calc. : | 7.198 to 7.264
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| refractive index : | 1.47700 to 1.48100 @ 20.00 °C.
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| boiling point : | 163.00 to 166.00 °C. @ 760.00 mm Hg
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| vapor pressure : | 2.93000 mm/Hg @ 25.00 °C. |
| flash point : | 95.00 °F. TCC ( 35.00 °C. )
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| logP (o/w) : | 4.16 |
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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| Oral Toxicity(LD50) : |
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Oral-Rat >5000.00 mg/kg (Moreno, 1975q)
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| Dermal Toxicity(LD50) : |
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Not determined
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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) : | 1323.00 (μg/capita/day) |
| Maximised Survey-derived Daily Intakes (MSDI-USA) : | 759.00 (μg/capita/day) |
| Structure Class : | I |
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| recommendation for beta-pinene usage levels up to : |
| | 12.0000 % in the fragrance concentrate.
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| recommendation for beta-pinene usage levels up to : |
| | 100.0000 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 |
| Cancer Citations : | Search |
| Toxicology Citations : | 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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| | 7,7-dimethyl-4-methylidenebicyclo[3.1.1]heptane
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| (EINECS) number : | 204-872-5 |
| chemidplus : | 000127913 |
| EPA Substance Registry Services : | 127-91-3 |
| dtp/nci : | 59190 |
references :
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| | 7,7-dimethyl-4-methylidenebicyclo[3.1.1]heptane
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| fl. number : | 01.003 |
| jecfa number : | 1330 |
| NIST Chemistry WebBook : | 583578559 |
| pubchem : | 173469 |
Cosmetics :
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| Cosmetic uses : |
perfuming agents
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other :
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| reference : | Luebke, William tgsc, (1985)¹ |
| CosIng : | cosmetic data |
| VCF-Online: | VCF Volatile Compounds in Food |