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| Right Click Picture For More Options. (Safari 1.2 (v125) Compatible). |
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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 : | 50.00% to 75.00% |
| (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 |
| 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 : | 15.00% to 45.00% |
| (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 |
| 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 : | 0.10% to 5.00% |
| (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 |
| 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-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 : | 1.00% to 10.00% |
| (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 |
| 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 |
| formula : | C14 H22 O |
| NMR Predictor : | Predict |
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| export tariff code : | 2914.23.0000 |
| fda reg : | unspecified |
Suppliers :
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| Penta : | methyl ionone delta
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organoleptics :
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| odor type : | floral |
| odor strength : | medium , recommend smelling in a 10.00 % solution or less |
odor description :¹ at 10.00 % in dipropylene glycol. | woody ambergris waxy orris floral |
| odor sample from : | Harrmann & Reimer Corporation |
properties :
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| appearence : | pale yellow to yellow clear liquid |
| assay : | 95.00 to 100.00 %
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| Food Chemicals Codex Listed : | No |
| specific gravity : | 0.93100 to 0.93900 @ 25.00 °C.
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| pounds per gallon - calc. : | 7.747 to 7.813
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| specific gravity : | 0.93200 to 0.94000 @ 20.00 °C.
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| pounds per gallon - calc. : | 7.764 to 7.831
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| refractive index : | 1.50500 to 1.51000 @ 20.00 °C.
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| melting point : | 62.00 °C. @ 760.00 mm Hg
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| boiling point : | 334.00 °C. @ 760.00 mm Hg
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| flash point : | > 212.00 °F. TCC ( > 100.00 °C. )
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safety :
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| 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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| Maximised Survey-derived Daily Intakes (MSDI-EU) : | 0.011 (μg/capita/day) |
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| IFRA critical Effect : | Sensitization |
| Fragrance usage is 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.)
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| 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 : | See Note | |
| | (1) IFRA would recommend that any material used to impart perfume or flavour in products intended for human ingestion should consist of ingredients that are in compliance with appropriate regulations for foods and food flavourings in the countries of planned distribution and, where these are lacking, with the recommendations laid down in the Code of Practice of IOFI (International Organisation of the Flavor Industry). Further information about IOFI can be found on its website (www.iofi.org). |
| | Note : Category 11 includes all non-skin contact or incidental skin contact products. Due to negligible skin contact, the concentration of a fragrance ingredient should not exceed the usual concentration of the fragrance compound in the finished product. For example, hypothetically if the usual concentration of a fragrance compound in the final product, for example a candle, is at 5%, then any individual fragrance ingredient (in this case beta-isomethyl ionone) must not exceed 5% in the candle. |
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 |
| IFRA : | IFRA - ( Found under : Pseudomethylionones ) |
| Canada Domestic Sub. List : | Yes |
| EPA Chem. Sub. Inventory : | Yes |
| SCCNFP : | opinion |
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| | (E)-3-methyl-4-(2,6,6-trimethyl-1-cyclohexenyl)but-3-en-2-one
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| (EINECS) number : | 201-231-1 |
| chemidplus : | 000079890 |
| EPA Substance Registry Services : | 79-89-0 |
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| | (E)-1-(2,6,6-trimethyl-1-cyclohexenyl)pent-1-en-3-one
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| (EINECS) number : | 264-140-6 |
| chemidplus : | 063429287 |
| EPA Substance Registry Services : | 63429-28-7 |
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| | (E)-1-(2,6,6-trimethyl-1-cyclohex-2-enyl)pent-1-en-3-one
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| (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-cyclohex-2-enyl)but-3-en-2-one
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| (EINECS) number : | 204-846-3 |
| chemidplus : | 000127515 |
| EPA Substance Registry Services : | 127-51-5 |
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| | (4E,6E)-7,11-dimethyldodeca-4,6,10-trien-3-one
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| (EINECS) number : | 247-878-3 |
| chemidplus : | 26651-96-7 |
| EPA Substance Registry Services : | 26651-96-7 |
references :
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| | (E)-3-methyl-4-(2,6,6-trimethyl-1-cyclohexenyl)but-3-en-2-one
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| fl. number : | 07.041 |
| NIST Chemistry WebBook : | 2309173677 |
| pubchem : | 675242 |
| | (E)-1-(2,6,6-trimethyl-1-cyclohexenyl)pent-1-en-3-one
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| NIST Chemistry WebBook : | 2810320773 |
| pubchem : | 3748531 |
| | (E)-1-(2,6,6-trimethyl-1-cyclohex-2-enyl)pent-1-en-3-one
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| fl. number : | 07.009 |
| jecfa number : | 398 |
| NIST Chemistry WebBook : | 1074655180 |
| pubchem : | 197307 |
| | (E)-3-methyl-4-(2,6,6-trimethyl-1-cyclohex-2-enyl)but-3-en-2-one
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| fl. number : | 07.036 |
| jecfa number : | 404 |
| NIST Chemistry WebBook : | 2434520876 |
| pubchem : | 197309 |
| | (4E,6E)-7,11-dimethyldodeca-4,6,10-trien-3-one
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| pubchem : | 48419733 |
Cosmetics :
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| Cosmetic uses : |
perfuming agents
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other :
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| reference : | Luebke, William tgsc, (1987)¹ |
| CosIng : | cosmetic data |