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| IUPAC name : | (E)-3-methyl-4-(2,6,6-trimethyl-1-cyclohex-2-enyl)but-3-en-2-one |
| InChI : | InChI=1/C14H22O/c1-10-7-6-8-14(4,5)13(10)9-11(2)12(3)15/h7,9,13H,6,8H2,1-5H3/b11-9+ |
| InChIKey : | JRJBVWJSTHECJK-PKNBQFBNBZ |
| SMILES : | CC1=CCCC(C1\C=C(/C)\C(=O)C)(C)C |
| cas number : | 127-51-5 |
| % from : | 50.00% to 59.00% |
| (EINECS) number : | 204-846-3 |
| fema number : | 2714 |
| coe number : | 169 |
| jecfa number : | 404 |
| fl. number : | 07.036 |
| molar refractivity : | 66.18 ± 0.3 cm3 |
| parachor : | 528.4 ± 6.0 cm3 |
| index of refraction : | 1.508 ± 0.02 |
| surface tension : | 32.1 ± 3.0 dyne/cm |
| density : | 0.929 ± 0.06 g/cm3 |
| polarizability : | 26.23 ± 0.5 10-24cm3 |
| XlogP : | 4.20 |
| molecular weight : | 206.3238800 (IUPAC) |
| formula : | C14 H22 O |
| NMR Predictor : | Predict |
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| IUPAC name : | (E)-1-(2,6,6-trimethyl-1-cyclohex-2-enyl)pent-1-en-3-one |
| InChI : | InChI=1/C14H22O/c1-5-12(15)8-9-13-11(2)7-6-10-14(13,3)4/h7-9,13H,5-6,10H2,1-4H3/b9-8+ |
| InChIKey : | VPKMGDRERYMTJX-CMDGGOBGBY |
| SMILES : | CCC(=O)\C=C\C1C(=CCCC1(C)C)C |
| cas number : | 127-42-4 |
| % from : | 14.00% to 31.00% |
| (EINECS) number : | 204-842-1 |
| fema number : | 2711 |
| coe number : | 143 |
| jecfa number : | 398 |
| fl. number : | 07.009 |
| molar refractivity : | 66.34 ± 0.3 cm3 |
| parachor : | 532.1 ± 6.0 cm3 |
| index of refraction : | 1.509 ± 0.02 |
| surface tension : | 32.9 ± 3.0 dyne/cm |
| density : | 0.928 ± 0.06 g/cm3 |
| polarizability : | 26.29 ± 0.5 10-24cm3 |
| XlogP : | 4.30 |
| molecular weight : | 194.3131800 (IUPAC) |
| formula : | C13 H22 O |
| BioActivity Analysis : | 17389494 |
| NMR Predictor : | Predict |
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| IUPAC name : | (E)-3-methyl-4-(2,6,6-trimethyl-1-cyclohexenyl)but-3-en-2-one |
| InChI : | InChI=1/C14H22O/c1-10-7-6-8-14(4,5)13(10)9-11(2)12(3)15/h9H,6-8H2,1-5H3/b11-9+ |
| InChIKey : | NSSHGPBKKVJJMM-PKNBQFBNBV |
| SMILES : | CC1=C(C(CCC1)(C)C)\C=C(/C)\C(=O)C |
| cas number : | 79-89-0 |
| % from : | 3.00% to 7.00% |
| (EINECS) number : | 201-231-1 |
| fema number : | 4151 |
| coe number : | 650 |
| fl. number : | 07.041 |
| molar refractivity : | 66.17 ± 0.3 cm3 |
| parachor : | 526.7 ± 6.0 cm3 |
| index of refraction : | 1.513 ± 0.02 |
| surface tension : | 32.8 ± 3.0 dyne/cm |
| density : | 0.937 ± 0.06 g/cm3 |
| polarizability : | 26.23± 0.5 10-24cm3 |
| XlogP : | 3.70 |
| molecular weight : | 206.3238800 (IUPAC) |
| formula : | C14 H22 O |
| NMR Predictor : | Predict |
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| IUPAC name : | (E)-1-(2,6,6-trimethyl-1-cyclohexenyl)pent-1-en-3-one |
| InChI : | InChI=1/C14H22O/c1-5-12(15)8-9-13-11(2)7-6-10-14(13,3)4/h8-9H,5-7,10H2,1-4H3/b9-8+ |
| InChIKey : | LMWNGLDCJDIIBR-CMDGGOBGBW |
| SMILES : | CCC(=O)\C=C\C1=C(CCCC1(C)C)C |
| cas number : | 63429-28-7 |
| % from : | 1.00% to 4.00% |
| (EINECS) number : | 264-140-6 |
| fema number : | 2712 |
| molar refractivity : | 66.33 ± 0.3 cm3 |
| parachor : | 530.4 ± 6.0 cm3 |
| index of refraction : | 1.514 ± 0.02 |
| surface tension : | 33.7 ± 3.0 dyne/cm |
| density : | 0.937 ± 0.06 g/cm3 |
| polarizability : | 26.29 ± 0.5 10-24cm3 |
| XlogP : | 3.80 |
| molecular weight : | 206.3238800 (IUPAC) |
| formula : | C14 H22 O |
| NMR Predictor : | Predict |
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| IUPAC name : | (4E,6E)-7,11-dimethyldodeca-4,6,10-trien-3-one |
| InChI : | InChI=1/C14H22O/c1-5-14(15)11-7-10-13(4)9-6-8-12(2)3/h7-8,10-11H,5-6,9H2,1-4H3/b11-7+,13-10+ |
| InChIKey : | SPHLZZZXIWUZNM-JPTKLRQTBD |
| SMILES : | CCC(=O)\C=C\C=C(/C)\CCC=C(C)C |
| cas number : | 26651-96-7 |
| % from : | 0.10% to 2.00% |
| (EINECS) number : | 247-878-3 |
| molar refractivity : | 66.79 ± 0.3 cm3 |
| parachor : | 548.2 ± 4.0 cm3 |
| index of refraction : | 1.475 ± 0.02 |
| surface tension : | 28.5 ± 3.0 dyne/cm |
| density : | 0.869 ± 0.06 g/cm3 |
| polarizability : | 26.48 ± 0.5 10-24cm3 |
| XlogP : | 3.80 |
| molecular weight : | 206.3238800 (IUPAC) |
| formula : | C14 H22 O |
| NMR Predictor : | Predict |
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| export tariff code : | 2914.23.0000 |
| fda reg : | 172.515 |
Suppliers :
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| Berje : | Methyl Ionone Gamma
|
| Fleurchem : | ionone, gamma methyl
|
| IFF : | Methyl Ionone Gamma A
Odor: Woody, Floral, Violet Woody, tobacco, floral (orris and violet). Powdery tone. Great strength as both top and body notes. Excellent performance to cost ratio. |
| IFF : | Methyl Ionone Gamma Pure
Odor: Woody, Floral, Violet Woody, tobacco, floral (orris and violet). Powdery tone. Great strength as both top note and body notes. Excellent performance to cost ratio. |
| John D. Walsh : | Methyl Ionone Gamma Coeur
|
| John D. Walsh : | Methyl Ionone Gamma Extra
|
| John D. Walsh : | Methyl Ionone Gamma Pure
|
| John D. Walsh : | Methyl Ionone Gamma
|
| Penta : | gamma-methyl ionone regular
|
| Penta : | irisantheme
|
| Penta : | methyl ionone gamma extra
|
organoleptics :
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| odor type : | floral |
| odor strength : | medium , recommend smelling in a 10.00 % solution or less |
odor description: at 10.00 % in dipropylene glycol. | violet sweet orris powdery floral woody Luebke, William tgsc, (1985) |
| odor sample from : | Union Camp Corporation |
| substantivity : | 124 Hour(s) |
properties :
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| appearence : | colorless to yellow clear oily liquid |
| assay : | 98.00 to 100.00 %
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| Food Chemicals Codex Listed : | No |
| specific gravity : | 0.92500 to 0.93500 @ 25.00 °C.
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| pounds per gallon - calc. : | 7.697 to 7.780
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| refractive index : | 1.49650 to 1.50400 @ 20.00 °C.
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| boiling point : | 76.00 °C. @ 0.30 mm Hg
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| boiling point : | 231.00 to 232.00 °C. @ 760.00 mm Hg
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| vapor pressure : | 0.00600 mm/Hg @ 20.00 °C. |
| vapor density : | 7.0 ( Air = 1 ) |
| flash point : | > 212.00 °F. TCC ( > 100.00 °C. )
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| logP (o/w) : | 4.41 |
| 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) : |
Xi N - Irritant, Dangerous for the environment. |
| Oral Toxicity(LD50) : | |
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Oral-Rat >5.00 gm/kg
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| Dermal Toxicity(LD50) : | |
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Skin-Rabbit >5.00 gm/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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| Category : | flavor and fragrance agents |
| |
| IFRA critical Effect : | Sensitization |
| IFRA other specification : | <= 2% Pseudomethylionone |
| Fragrance usage is IFRA RESTRICTED to : |
| Please review all IFRA documents for complete information. (QRA) |
| IFRA categories : limits in the finished product: (For a description of the categories, refer to the IFRA QRA Information Booklet.)
|
| Category 1 : | 2.00 % (1) | Category 2 : | 2.60 % |
| Category 3 : | 10.70 % | Category 4 : | 32.10 % |
| Category 5 : | 16.90 % | Category 6 : | 51.40 % (1) |
| Category 7 : | 5.40 % | Category 8 : | 2.00 % |
| Category 9 : | 5.00 % | Category 10 : | 2.50 % |
| Category 11 : | + trim( form.ifraset.fields[ "Category11" ].value ) + |
| | Notes : |
| recommendation for alpha-isomethyl ionone (50% min.) flavor usage levels up to : |
| | 25.0000 ppm in the flavor.
|
safety references :
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| msds : | msds |
| EPI System : | view |
| IFRA : | IFRA - ( Found under : Methyl ionone, mixed isomers ) |
| Canada Domestic Sub. List : | Yes |
| EPA Chem. Sub. Inventory : | Yes |
| SCCNFP : | opinion |
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| WGK Germany : | 2 |
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| | (E)-3-methyl-4-(2,6,6-trimethyl-1-cyclohex-2-enyl)but-3-en-2-one |
| (EINECS) number : | 204-846-3 |
| chemidplus : | 000127515 |
| EPA Substance Registry Services : | 127-51-5 |
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| | (E)-1-(2,6,6-trimethyl-1-cyclohex-2-enyl)pent-1-en-3-one |
| (EINECS) number : | 204-842-1 |
| chemidplus : | 000127424 |
| EPA Substance Registry Services : | 127-42-4 |
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| |
| | (E)-3-methyl-4-(2,6,6-trimethyl-1-cyclohexenyl)but-3-en-2-one |
| (EINECS) number : | 201-231-1 |
| chemidplus : | 000079890 |
| EPA Substance Registry Services : | 79-89-0 |
| |
| |
| | (E)-1-(2,6,6-trimethyl-1-cyclohexenyl)pent-1-en-3-one |
| (EINECS) number : | 264-140-6 |
| chemidplus : | 063429287 |
| EPA Substance Registry Services : | 63429-28-7 |
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| | (4E,6E)-7,11-dimethyldodeca-4,6,10-trien-3-one |
| (EINECS) number : | 247-878-3 |
| chemidplus : | 26651-96-7 |
| EPA Substance Registry Services : | 26651-96-7 |
references :
|
| Leffingwell : | chirality |
| | (E)-3-methyl-4-(2,6,6-trimethyl-1-cyclohex-2-enyl)but-3-en-2-one |
| fl. number : | 07.036 |
| jecfa number : | 404 |
| NIST Chemistry WebBook : | 2434520876 |
| pubchem : | 197309 |
| | (E)-1-(2,6,6-trimethyl-1-cyclohex-2-enyl)pent-1-en-3-one |
| fl. number : | 07.009 |
| jecfa number : | 398 |
| NIST Chemistry WebBook : | 1074655180 |
| pubchem : | 197307 |
| | (E)-3-methyl-4-(2,6,6-trimethyl-1-cyclohexenyl)but-3-en-2-one |
| fl. number : | 07.041 |
| NIST Chemistry WebBook : | 2309173677 |
| pubchem : | 675242 |
| | (E)-1-(2,6,6-trimethyl-1-cyclohexenyl)pent-1-en-3-one |
| NIST Chemistry WebBook : | 2810320773 |
| pubchem : | 3748531 |
| | (4E,6E)-7,11-dimethyldodeca-4,6,10-trien-3-one |
| pubchem : | 48419733 |
Cosmetics :
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| Cosmetic uses : |
perfuming agents
skin conditioning
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other :
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| CosIng : | cosmetic data |
| | C of A |
| RIFM : | listed |
| FMA : | listed |
| FDA Everything Added to Food in the United States (EAFUS) | View |