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| IUPAC name : | 3,4,5,6,6pentamethyl-2-heptanol |
| InChI : | InChI=1/C12H26O/c1-8(9(2)11(4)13)10(3)12(5,6)7/h8-11,13H,1-7H3 |
| InChIKey : | XEFKRPWKRQTXDA-UHFFFAOYAL |
| SMILES : | CC(C(C)C(C)C(C)(C)C)C(C)O |
| cas number : | 87118-95-4 |
| (EINECS) number : | 401-030-0 |
| molar refractivity : | 58.97 ± 0.3 cm3 |
| parachor : | 510.9 ± 4.0 cm3 |
| index of refraction : | 1.435 ± 0.02 |
| surface tension : | 26.2 ± 3.0 dyne/cm |
| density : | 0.825 ± 0.06 g/cm3 |
| polarizability : | 23.38 ± 0.5 10-24cm3 |
| molecular weight : | 186.3342400 (IUPAC) |
| formula : | C12 H26 O |
| NMR Predictor : | Predict |
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| export tariff code : | 2905.19.0090 |
| fda reg : | unspecified |
Suppliers :
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| IFF : | Kohinool®
≥94% (sum of isomers)
Odor: Exquisite floral, woody odor with dry, ambery, vetivert and raisin nuances. |
| John D. Walsh : | Kohinool
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| Nanjing : | 2-heptanol,3,4,5,6,6-pentamethyl-
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| Penta : | kohinool
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organoleptics :
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| odor type : | woody |
| odor strength : | medium |
odor description :¹
at 100.00 %. | woody amber dry fatty soapy raisin |
| odor sample from : | International Flavors & Fragrances Inc. |
| substantivity : | 44 Hour(s) |
properties :
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| appearence : | colorless to pale yellow clear liquid |
| assay : | 90.00 to 100.00 % sum of isomers
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| Food Chemicals Codex Listed : | No |
| specific gravity : | 0.86300 to 0.87100 @ 25.00 °C.
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| pounds per gallon - calc. : | 7.181 to 7.248
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| specific gravity : | 0.86400 to 0.87200 @ 20.00 °C.
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| pounds per gallon - calc. : | 7.198 to 7.264
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| refractive index : | 1.45400 to 1.46000 @ 20.00 °C.
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| boiling point : | 209.00 to 210.00 °C. @ 760.00 mm Hg
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| flash point : | 200.00 °F. TCC ( 93.33 °C. )
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| logP (o/w) : | 4.32 |
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 36 - Wear suitable protective clothing.
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| Oral Toxicity(LD50) : |
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Not determined
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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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| recommendation for amber carbinol usage levels up to : |
| | 35.0000 % in the fragrance concentrate.
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| recommendation for amber carbinol usage levels up to : |
| | not for flavor use.
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safety references :
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| EPI System : | view |
| Canada Domestic Sub. List : | Yes |
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| | 3,4,5,6,6pentamethyl-2-heptanol
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| (EINECS) number : | 401-030-0 |
| chemidplus : | 087118954 |
| EPA Substance Registry Services : | 87118-95-4 |
references :
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| | 3,4,5,6,6pentamethyl-2-heptanol
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| pubchem : | 3781355 |
Cosmetics :
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| Cosmetic uses : |
perfuming agents
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other :
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| reference : | Luebke, William tgsc, (1991)¹ |
| CosIng : | cosmetic data |