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| IUPAC name : | 2,7,7-trimethylbicyclo[3.1.1]heptane-2-thiol |
| InChI : | InChI=1/C10H18S/c1-9(2)7-4-5-10(3,11)8(9)6-7/h7-8,11H,4-6H2,1-3H3 |
| InChIKey : | ZPUCQOXKFCVYGL-UHFFFAOYAJ |
| SMILES : | CC1(C2CCC(C1C2)(C)S)C |
| cas number : | 23832-18-0 |
| % from : | 31.00% |
| (EINECS) number : | 245-900-6 |
| beilstein number : | 4952941 |
| fema number : | 3503 |
| coe number : | 2332 |
| jecfa number : | 520 |
| fl. number : | 12.141 |
| molar refractivity : | 52.08 ± 0.4 cm3 |
| parachor : | 412.9 ± 6.0 cm3 |
| index of refraction : | 1.514 ± 0.03 |
| surface tension : | 32.6 ± 5.0 dyne/cm |
| density : | 0.98 ± 0.1 g/cm3 |
| polarizability : | 20.64 ± 0.5 10-24cm3 |
| XlogP : | 4.00 |
| molecular weight : | 170.3149200 |
| formula : | C10 H18 S |
| BioActivity Analysis : | 117444 |
| NMR Predictor : | Predict |
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| IUPAC name : | (7,7-dimethyl-2-bicyclo[3.1.1]heptanyl)methanethiol |
| InChI : | InChI=1/C10H18S/c1-10(2)8-4-3-7(6-11)9(10)5-8/h7-9,11H,3-6H2,1-2H3 |
| InChIKey : | KJBPNJMAGDDRRN-UHFFFAOYAL |
| SMILES : | CC1(C2CCC(C1C2)CS)C |
| cas number : | 6588-78-9 |
| % from : | 54.00% |
| (EINECS) number : | 229-520-8 |
| fema number : | 3503 |
| coe number : | 2332 |
| jecfa number : | 520 |
| molar refractivity : | 52.24 ± 0.3 cm3 |
| parachor : | 428.2 ± 4.0 cm3 |
| index of refraction : | 1.496 ± 0.02 |
| surface tension : | 32.9 ± 3.0 dyne/cm |
| density : | 0.952 ± 0.06 g/cm3 |
| polarizability : | 20.71 ± 0.5 10-24cm3 |
| XlogP : | 4.50 |
| molecular weight : | 170.3149200 |
| formula : | C10 H18 S |
| NMR Predictor : | Predict |
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| IUPAC name : | 2,7,7-trimethylbicyclo[3.1.1]heptane-3-thiol |
| InChI : | InChI=1/C10H18S/c1-6-8-4-7(5-9(6)11)10(8,2)3/h6-9,11H,4-5H2,1-3H3 |
| InChIKey : | BLTKIZZDFQAPPT-UHFFFAOYAT |
| SMILES : | CC1C2CC(C2(C)C)CC1S |
| cas number : | 72361-41-2 |
| % from : | 10.00% |
| (EINECS) number : | 276-598-4 |
| fema number : | 3503 |
| coe number : | 2332 |
| jecfa number : | 520 |
| fl. number : | 12.142 |
| molar refractivity : | 52.03 ± 0.4 cm3 |
| parachor : | 412.5 ± 6.0 cm3 |
| index of refraction : | 1.511 ± 0.03 |
| surface tension : | 31.8 ± 5.0 dyne/cm |
| density : | 0.98 ± 0.1 g/cm3 |
| polarizability : | 20.62 ± 0.5 10-24cm3 |
| XlogP : | 4.10 |
| molecular weight : | 170.3149200 |
| formula : | C10 H18 S |
| NMR Predictor : | Predict |
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| export tariff code : | unspecified |
| fda reg : | unspecified |
Suppliers :
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| Frutarom : | 2,(3),(10)-MERCAPTOPINANE
≥97.00% (sum of isomers), Kosher Odor: Green, Terpinic, Woody |
| Penta : | 2,3(10)-mercaptopinane
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| Sigma-Aldrich-SAFC : | 2-,3-,10-Mercaptopinane
95%, mixture of isomers, Kosher Odor: grapefruit; citrus; sulfurous |
organoleptics :
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| odor type : | sulfurous |
| odor strength : | high , recommend smelling in a 0.10 % solution or less |
odor description : at 0.10 % in dipropylene glycol. | sulfury green tropical terpene woody berry seedy buchu |
properties :
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| appearence : | colorless to pale yellow clear liquid |
| assay : | 95.00 to 100.00 % sum of isomers
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| Food Chemicals Codex Listed : | No |
| specific gravity : | 0.98000 to 0.98800 @ 25.00 °C.
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| pounds per gallon - calc. : | 8.155 to 8.221
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| refractive index : | 1.51100 to 1.51700 @ 20.00 °C.
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| boiling point : | 142.00 °C. @ 20.00 mm Hg
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| boiling point : | 258.00 to 259.00 °C. @ 760.00 mm Hg
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| vapor density : | 5.8 ( Air = 1 ) |
| flash point : | 208.00 °F. TCC ( 97.78 °C. )
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| logP (o/w) : | 4.20 |
safety :
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| most important hazard(s) : | Xi - Irritant |
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R 36/38 - Irritating to skin and eyes. S 02 - Keep out of the reach of children. 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.
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| Oral Toxicity(LD50) : |
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intravenous-Mouse 100.00 mg/kg
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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) : | 0.037 (μg/capita/day) |
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| recommendation for mango thiol usage levels up to : |
| | 0.0500 % in the fragrance concentrate.
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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 |
| Canada Domestic Sub. List : | Yes |
| EPA Chem. Sub. Inventory : | Yes |
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| WGK Germany : | 3 |
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| | 2,7,7-trimethylbicyclo[3.1.1]heptane-2-thiol
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| (EINECS) number : | 245-900-6 |
| RTECS : | TK4575000 for 23832-18-0 |
| chemidplus : | 023832180 |
| EPA Substance Registry Services : | 23832-18-0 |
| dtp/nci : | 76099 |
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| | (7,7-dimethyl-2-bicyclo[3.1.1]heptanyl)methanethiol
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| (EINECS) number : | 229-520-8 |
| chemidplus : | 006588789 |
| EPA Substance Registry Services : | 6588-78-9 |
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| | 2,7,7-trimethylbicyclo[3.1.1]heptane-3-thiol
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| (EINECS) number : | 276-598-4 |
| chemidplus : | 072361412 |
| EPA Substance Registry Services : | 72361-41-2 |
references :
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| | 2,7,7-trimethylbicyclo[3.1.1]heptane-2-thiol
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| fl. number : | 12.141 |
| jecfa number : | 520 |
| pubchem : | 667720 |
| | (7,7-dimethyl-2-bicyclo[3.1.1]heptanyl)methanethiol
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| jecfa number : | 520 |
| pubchem : | 688164 |
| | 2,7,7-trimethylbicyclo[3.1.1]heptane-3-thiol
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| fl. number : | 12.142 |
| jecfa number : | 520 |
| pubchem : | 752301 |
other :
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