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| IUPAC name : | (E)-1-(2,6,6-trimethyl-1-cyclohexenyl)but-2-en-1-one |
| InChI : | InChI=1/C13H20O/c1-5-7-11(14)12-10(2)8-6-9-13(12,3)4/h5,7H,6,8-9H2,1-4H3/b7-5+ |
| InChIKey : | BGTBFNDXYDYBEY-FNORWQNLBE |
| SMILES : | C\C=C\C(=O)C1=C(CCCC1(C)C)C |
| cas number : | 23726-91-2 |
| (EINECS) number : | 245-842-1 |
| beilstein number : | 2046078 |
| fema number : | 3243 |
| coe number : | 2340 |
| fl. number : | 07.224 |
| molar refractivity : | 59.82 ± 0.3 cm3 |
| parachor : | 490.3 ± 6.0 cm3 |
| index of refraction : | 1.476 ± 0.02 |
| surface tension : | 28.6 ± 3.0 dyne/cm |
| density : | 0.907 ± 0.06 g/cm3 |
| polarizability : | 23.71 ± 0.5 10-24cm3 |
| xlogp : | 3.50 |
| molecular weight : | 192.2973000 |
| formula : | C13 H20 O |
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| export tariff code : | unspecified |
| fda reg : | unspecified |
Suppliers :
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| AROMOR : | beta-DAMASCONE WITH BHT
NATURE-IDENTICAL (KOSHER) Odor: FRUITY, FLORAL, FRESH, GREEN, WOODY, ROSE LIKE ODOR. SOPHISTICATED PLUM, HONEY, TOBACCO AND BLACKCURRANT AROMA. |
| AROMOR : | beta-DAMASCONE WITH NO ANTI-OXIDANT
NATURE-IDENTICAL (KOSHER) Odor: FRUITY, FLORAL, FRESH, GREEN, WOODY, ROSE LIKE ODOR. SOPHISTICATED PLUM, HONEY, TOBACCO AND BLACKCURRANT AROMA. |
| AROMOR : | beta-DAMASCONE WITH TOCOPHEROL
NATURE-IDENTICAL (KOSHER) Odor: FRUITY, FLORAL, FRESH, GREEN, WOODY, ROSE LIKE ODOR. SOPHISTICATED PLUM, HONEY, TOBACCO AND BLACKCURRANT AROMA. |
| Firmenich : | DAMASCONE BETA
Odor: a complex odour of blackcurrant, plum, rose, honey and tobacco. |
| Moellhausen : | beta-damascone
nature identical kosher Odor: fruity-floral, raspberry note, slightly woody, herbal. Flavor: green, woody, minty, herbal floral notes. |
| Sigma-Aldrich-Sigma : | beta-Damascone
technical, ≥90% (GC) |
| Vigon : | Damascone Beta FAB
without BHT Odor: FLORAL, FRUITY |
| Vigon : | Damascone Beta
Odor: FLORAL, FRUITY |
organoleptics :
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| odor type : | fruity |
| odor strength : | high , recommend smelling in a 1.00 % solution or less |
odor description :¹ at 1.00 % in dipropylene glycol. | fruity floral berry plum blackcurrant honey rose tobacco |
| odor sample from : | Firmenich & Company Inc. |
| substantivity : | 400 Hour(s) |
properties :
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| appearence : | pale yellow clear liquid |
| assay : | 98.00 to 100.00 %
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| Food Chemicals Codex Listed : | No |
| specific gravity : | 0.92500 to 0.93200 @ 25.00 °C.
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| pounds per gallon - calc. : | 7.697 to 7.755
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| refractive index : | 1.49600 to 1.50000 @ 20.00 °C.
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| boiling point : | 200.00 °C. @ 760.00 mm Hg
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| acid value : | 1.00 max. KOH/g
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| flash point : | 212.00 °F. TCC ( 100.00 °C. )
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| logp : | 4.40 |
| shelf life : | 12.00 month(s) or longer if stored properly. |
| storage : | refrigerate in tightly sealed containers. |
safety :
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| most important hazard(s) : | Xi - Irritant |
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R 43 - May cause sensitisation by skin contact. 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 36 - Wear suitable protective clothing.
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| Oral Toxicity(LD50) : |
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Oral-Rat 2920.00 mg/kg FCTXAV 13,487,1975
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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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| IFRA critical Effect : | Sensitization |
| IFRA fragrance material specification : |
| | Should not be used as fragrance ingredients such that the total level in
finished cosmetic products exceeds 0.02%, individually or in
combination. Based on test data showing sensitising potential for these
materials and on evidence of cross-reactivity. (IFRA guidelines) |
| 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 : | 0.003 % (1) | Category 2 : | 0.004 % |
| Category 3 : | 0.02 % | Category 4 : | 0.05 % |
| Category 5 : | 0.02 % | Category 6 : | 0.07 % (1) |
| Category 7 : | 0.008 % | Category 8 : | 0.10 % |
| Category 9 : | 0.50 % | Category 10 : | 0.80 % |
| 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 (E)-beta-damascone) must not exceed 5% in the candle. |
| recommendation for (E)-beta-damascone usage levels up to : |
| | 10.0000 ppm in the flavor.
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safety references :
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| EPI System : | view |
| IFRA : | IFRA - ( Found under : 1-(Trimethylcyclohexenyl/cyclohexadienyl)-2-buten-1-ones (Ro ) |
| Canada Domestic Sub. List : | Yes |
| EPA Chem. Sub. Inventory : | Yes |
| SCCNFP : | opinion |
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| WGK Germany : | 2 |
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| | (E)-1-(2,6,6-trimethyl-1-cyclohexenyl)but-2-en-1-one
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| (EINECS) number : | 245-842-1 |
| RTECS : | EN0340000 for 23726-91-2 |
| chemidplus : | 023726912 |
| EPA Substance Registry Services : | 23726-91-2 |
references :
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| | (E)-1-(2,6,6-trimethyl-1-cyclohexenyl)but-2-en-1-one
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| fl. number : | 07.224 |
| NIST Chemistry WebBook : | 1424617864 |
| pubchem : | 174070 |
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 |
| VCF-Online: | VCF Volatile Compounds in Food |