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| IUPAC name : | (3S)-3,7-dimethyloct-6-en-1-ol |
| InChI : | InChI=1/C10H20O/c1-9(2)5-4-6-10(3)7-8-11/h5,10-11H,4,6-8H2,1-3H3/t10-/m0/s1 |
| InChIKey : | QMVPMAAFGQKVCJ-JTQLQIEIBG |
| SMILES : | C[C@@H](CCC=C(C)C)CCO |
| cas number : | 7540-51-4 |
| (EINECS) number : | 231-415-7 |
| beilstein number : | 1721505 |
| fema number : | 2309 |
| coe number : | 59 |
| fl. number : | 02.229 |
| molar refractivity : | 49.77 ± 0.3 cm3 |
| parachor : | 427.5 ± 4.0 cm3 |
| index of refraction : | 1.450 ± 0.02 |
| surface tension : | 28.5 ± 3.0 dyne/cm |
| density : | 0.845 ± 0.06 g/cm3 |
| polarizability : | 19.73 ± 0.5 10-24cm3 |
| XlogP : | 3.30 |
| XlogP3-AA : | 3.20 |
| molecular weight : | 156.2652000 (IUPAC) |
| formula : | C10 H20 O |
| NMR Predictor : | Predict |
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| export tariff code : | 2905.22.0000 |
| fda reg : | 172.515 |
Suppliers :
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| John D. Walsh : | laevo-Citronellol
|
| Nippon Terpene : | l-Citronellol
90% |
| Payand Betrand : | laevo-Citronellol
China, Natural Isolated Constituent |
| Penta : | laevo-citronellol
|
| Pfaltz & Bauer : | L-Citronellol
95% |
| Robertet : | Citronellol laevo
naturel |
| SAFC Global® : | (S)-(-)-beta-Citronellol
≥99% |
| Takasago : | l-Citronellol
≥99% as Citronellol Odor: Fresh, sweet-rosy Widely used in many perfume compositions. Gives a clean, fresh, and natural rosy note to fragrances. |
| TCI AMERICA : | (-)-beta-Citronellol
>95.0%(GC) |
organoleptics :
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| odor type : | floral |
| odor strength : | medium |
odor description: at 100.00 %. | floral rose waxy geranium oil powdery Luebke, William tgsc, (1990) |
| odor sample from : | Takasago International Corp |
| substantivity : | 56 Hour(s) |
properties :
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| appearence : | colorless clear liquid |
| assay : | 98.00 to 100.00 %
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| Food Chemicals Codex Listed : | No |
| specific gravity : | 0.85000 to 0.86000 @ 25.00 °C.
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| pounds per gallon - calc. : | 7.073 to 7.156
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| refractive index : | 1.45300 to 1.46300 @ 20.00 °C.
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| optical rotation : | -5.50 to -3.50
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| boiling point : | 225.00 to 226.00 °C. @ 760.00 mm Hg
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| boiling point : | 108.00 to 110.00 °C. @ 10.00 mm Hg
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| vapor pressure : | 0.01000 mm/Hg @ 20.00 °C. |
| flash point : | 216.00 °F. TCC ( 102.22 °C. )
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safety :
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| most important hazard(s) : | Xi N - Irritant, Dangerous for the environment. |
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R 38 - Irritating to skin. R 43 - May cause sensitisation by skin contact. R 51/53 - Toxic to aquatic organisms, may cause long-term adverse effects in the aquatic environment. S 02 - Keep out of the reach of children. S 26 - In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. S 36/37 - Wear suitable protective clothing and gloves. S 61 - Avoid release to the environment. Refer to special instructions/safety data sheet.
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| Human experience : | 6% no sensitization. |
| Oral Toxicity(LD50) : | |
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Oral-Rat 3450.00 mg/kg FCTXAV 13,757,1975
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| Dermal Toxicity(LD50) : | |
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Skin-Rabbit 2650.00 mg/kg FCTXAV 13,757,1975
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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 |
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| IFRA critical Effect : | Sensitization |
| 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.)
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Category 1 : See Note (1) | 0.80 % (1) | Category 2 : | 1.10 % |
| Category 3 : | 4.40 % | Category 4 : | 13.30 % |
| Category 5 : | 7.00 % | Category 6 : See Note (1) | 21.40 % (1) |
| Category 7 : | 2.20 % | Category 8 : | 2.00 % |
| Category 9 : | 5.00 % | Category 10 : | 2.50 % |
| Category 11 : | See Note (2) |
| | Notes : |
| | (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). |
| | (2) Category 11 includes all non-skin contact or incidental skin contact products. Due to the negligible skin contact from these types of products there is no justification for a restriction of the concentration of this fragrance ingredient in the finished product. |
| recommendation for laevo-citronellol flavor usage levels up to : |
| | 25.0000 ppm in the flavor.
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safety references :
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| EPI System : | view |
| IFRA : | IFRA - ( Found under : Citronellol ) |
| Canada Domestic Sub. List : | Yes |
| EPA Chem. Sub. Inventory : | Yes |
| SCCNFP : | opinion |
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| WGK Germany : | 1 |
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| | (3S)-3,7-dimethyloct-6-en-1-ol |
| (EINECS) number : | 231-415-7 |
| RTECS : | RH3400000 for cas# 7540-51-4 |
| chemidplus : | 007540514 |
| EPA Substance Registry Services : | 7540-51-4 |
references :
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| Leffingwell : | chirality |
| | (3S)-3,7-dimethyloct-6-en-1-ol |
| fl. number : | 02.229 |
| NIST Chemistry WebBook : | 7540514 |
| pubchem : | 150885 |
Cosmetics :
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| Cosmetic uses : |
masking agents
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other :
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| CosIng : | cosmetic data |
| VCF-Online: | VCF Volatile Compounds in Food |
| RIFM : | listed |
| FDA Everything Added to Food in the United States (EAFUS) | View |