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| IUPAC name : | 5-methyl-2-(2-sulfanylpropan-2-yl)cyclohexan-1-one |
| InChI : | InChI=1/C10H18OS/c1-7-4-5-8(9(11)6-7)10(2,3)12/h7-8,12H,4-6H2,1-3H3 |
| InChIKey : | RVOKNSFEAOYULQ-UHFFFAOYAS |
| SMILES : | CC1CCC(C(=O)C1)C(C)(C)S |
| (EINECS) number : | 253-953-1 |
| cas number : | 38462-22-5 |
| % from : | 1.00% |
| fema number : | 3177 |
| coe number : | 11789 |
| jecfa number : | 561 |
| fl. number : | 12.038 |
| molar refractivity : | 53.96 ± 0.3 cm3 |
| parachor : | 451.3 ± 6.0 cm3 |
| index of refraction : | 1.489 ± 0.02 |
| surface tension : | 34.1 ± 3.0 dyne/cm |
| density : | 0.997 ± 0.06 g/cm3 |
| polarizability : | 21.39 ± 0.5 10-24cm3 |
| xlogp : | 2.70 |
| molecular weight : | 186.3143200 |
| formula : | C10 H18 O S |
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| IUPAC name : | (2R,5R)-5-methyl-2-(2-sulfanylpropan-2-yl)cyclohexan-1-one |
| InChI : | InChI=1/C10H18OS/c1-7-4-5-8(9(11)6-7)10(2,3)12/h7-8,12H,4-6H2,1-3H3/t7-,8-/m1/s1 |
| InChIKey : | RVOKNSFEAOYULQ-HTQZYQBOBL |
| SMILES : | C[C@@H]1CC[C@H](C(=O)C1)C(C)(C)S |
| cas number : | 38462-22-5 |
| molar refractivity : | 53.96 ± 0.3 cm3 |
| parachor : | 451.3 ± 6.0 cm3 |
| index of refraction : | 1.489 ± 0.02 |
| surface tension : | 34.1 ± 3.0 dyne/cm |
| density : | 0.997 ± 0.06 g/cm3 |
| polarizability : | 21.39 ± 0.5 10-24cm3 |
| xlogp : | 2.70 |
| molecular weight : | 186.3143200 |
| formula : | C10 H18 O S |
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| IUPAC name : | (2R,5S)-5-methyl-2-(2-sulfanylpropan-2-yl)cyclohexan-1-one |
| InChI : | InChI=1/C10H18OS/c1-7-4-5-8(9(11)6-7)10(2,3)12/h7-8,12H,4-6H2,1-3H3/t7-,8+/m0/s1 |
| InChIKey : | RVOKNSFEAOYULQ-JGVFFNPUBT |
| SMILES : | C[C@H]1CC[C@H](C(=O)C1)C(C)(C)S |
| cas number : | 38462-22-5 |
| molar refractivity : | 53.96 ± 0.3 cm3 |
| parachor : | 451.3 ± 6.0 cm3 |
| index of refraction : | 1.489 ± 0.02 |
| surface tension : | 34.1 ± 3.0 dyne/cm |
| density : | 0.997 ± 0.06 g/cm3 |
| polarizability : | 21.39 ± 0.5 10-24cm3 |
| xlogp : | 2.70 |
| molecular weight : | 186.3143200 |
| formula : | C10 H18 O S |
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| IUPAC name : | (2S,5R)-5-methyl-2-(2-sulfanylpropan-2-yl)cyclohexan-1-one |
| InChI : | InChI=1/C10H18OS/c1-7-4-5-8(9(11)6-7)10(2,3)12/h7-8,12H,4-6H2,1-3H3/t7-,8+/m1/s1 |
| InChIKey : | RVOKNSFEAOYULQ-SFYZADRCBF |
| SMILES : | C[C@@H]1CC[C@@H](C(=O)C1)C(C)(C)S |
| cas number : | 38462-22-5 |
| molar refractivity : | 53.96 ± 0.3 cm3 |
| parachor : | 451.3 ± 6.0 cm3 |
| index of refraction : | 1.489 ± 0.02 |
| surface tension : | 34.1 ± 3.0 dyne/cm |
| density : | 0.997 ± 0.06 g/cm3 |
| polarizability : | 21.39 ± 0.5 10-24cm3 |
| xlogp : | 2.70 |
| molecular weight : | 186.3143200 |
| formula : | C10 H18 O S |
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| IUPAC name : | (2S,5S)-5-methyl-2-(2-sulfanylpropan-2-yl)cyclohexan-1-one |
| InChI : | InChI=1/C10H18OS/c1-7-4-5-8(9(11)6-7)10(2,3)12/h7-8,12H,4-6H2,1-3H3/t7-,8-/m0/s1 |
| InChIKey : | RVOKNSFEAOYULQ-YUMQZZPRBX |
| SMILES : | C[C@H]1CC[C@@H](C(=O)C1)C(C)(C)S |
| cas number : | 38462-22-5 |
| molar refractivity : | 53.96 ± 0.3 cm3 |
| parachor : | 451.3 ± 6.0 cm3 |
| index of refraction : | 1.489 ± 0.02 |
| surface tension : | 34.1 ± 3.0 dyne/cm |
| density : | 0.997 ± 0.06 g/cm3 |
| polarizability : | 21.39 ± 0.5 10-24cm3 |
| xlogp : | 2.70 |
| molecular weight : | 186.3143200 |
| formula : | C10 H18 O S |
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| fda reg : | unspecified |
h. number : | unspecified |
| organoleptics : | |
| odor type : | herbal |
| odor strength : | high ,
recommend smelling in a 1.00 % solution or less |
odor description :
at 1.00 % in dipropylene glycol. | sulfury minty green fruity berry buchu fruity tropical peach |
| taste description³ : | at 50.00 ppm.
Sulfurous, alliaceous, green and tropical with rich body, blackcurrant nuances |
| properties : | |
| appearence : | colorless to yellow brown clear liquid |
| assay : | 95.00 - 100.00 % sum of isomers
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| Food Chemicals Codex Listed : | No |
| specific gravity : | 0.99500 - 1.01000 @ 25.00 °C.
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| pounds per gallon - calc. : | 8.279 to 8.404
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| refractive index : | 1.49200 - 1.50900 @ 20.00 °C.
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| boiling point : | 56.00 - 62.00 °C. @ 0.10 mm Hg
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| boiling point : | 120.00 °C. @ 10.00 mm Hg
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| logp : | 2.28 |
| safety : | |
| most important hazard(s) : |
Xi - Irritant |
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| Oral Toxicity(LD50) : |
Not determined
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| Dermal Toxicity(LD50) : |
Not determined
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| flash point ( Deg. F. ) : | 227.00 °F. TCC ( 108.33 °C. )
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| recommendation for buchu mercaptan usage levels up to : |
| | 0.5000 % in the fragrance concentrate.
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| recommendation for buchu mercaptan usage levels up to : |
| | 3.0000 ppm in the flavor.
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| safety links : | |
| (EINECS) number : | 253-953-1 |
| chemidplus : | 038462225 |
| epa-srs : | 38462-22-5 |
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| chemidplus : | 38462-22-5 |
| epa-srs : | 38462-22-5 |
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| chemidplus : | 38462-22-5 |
| epa-srs : | 38462-22-5 |
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| chemidplus : | 38462-22-5 |
| epa-srs : | 38462-22-5 |
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| chemidplus : | 38462-22-5 |
| epa-srs : | 38462-22-5 |
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| other : | |
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| references : | |
| pubchem : | 198419 |
| NIST Chemistry WebBook : | 4110864382 |
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| pubchem : | 43559602 |
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| pubchem : | 43559601 |
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| pubchem : | 43559604 |
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| pubchem : | 43559603 |
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| reference : | Mosciano, Gerard P&F 22, No. 3, 47, (1997)³ |