Articles:
| PubMed: | Chemistry around pinene and pinane: a facile synthesis of cyclobutanes and oxatricyclo-derivative of pinane from cis- and trans-pinanols. |
Notes:
For delicate florals. Modifier for lavender. Used as a food additive [EAFUS]
| Fragrance Demo Formulas | ||
| Name: | 3,7-dimethyloctan-3-ol | |
| CAS Number: | 78-69-3 |  3D/inchi
|
| Other: | 57706-88-4 | |
| ECHA EINECS - REACH Pre-Reg: | 210-133-9 | |
| Nikkaji Web: | J354I | |
| MDL: | MFCD00004482 | |
| FEMA Number: | 3060 | |
| CoE Number: | 77 | |
| XlogP3-AA: | 3.30 (est) | |
| Molecular Weight: | 158.28454000 | |
| Formula: | C10 H22 O | |
| BioActivity Summary: | listing | |
| NMR Predictor: | Predict (works with chrome or firefox) | |
| Also(can) Contains: | (R)-tetrahydrolinalool | |
| (S)-tetrahydrolinalool | ||
Category: flavor and fragrance agents
US / EU / FDA / JECFA / FEMA / FLAVIS / Scholar / Patent Information:
| Google Scholar: | Search |
| Google Books: | Search |
| Google Scholar: with word "volatile" | Search |
| Google Scholar: with word "flavor" | Search |
| Google Scholar: with word "odor" | Search |
| Perfumer and Flavorist: | Search |
| Google Patents: | Search |
| US Patents: | Search |
| EU Patents: | Search |
| Pubchem Patents: | Search |
| PubMed: | Search |
| NCBI: | Search |
| JECFA Food Flavoring: | 357 tetrahydrolinalool |
| Flavis Number: | 02.028 (Old) |
| DG SANTE Food Flavourings: | 02.028 3,7-dimethyl-octan-3-ol |
| FEMA Number: | 3060 tetrahydrolinalool |
| FDA Mainterm: | TETRAHYDROLINALOOL |
| FDA Regulation: | |
| FDA PART 172 -- FOOD ADDITIVES PERMITTED FOR DIRECT ADDITION TO FOOD FOR HUMAN CONSUMPTION Subpart F--Flavoring Agents and Related Substances Sec. 172.515 Synthetic flavoring substances and adjuvants. | |
Physical Properties:
| Appearance: | colorless clear liquid (est) |
| Assay: | 98.00 to 100.00 % |
| Food Chemicals Codex Listed: | Yes |
| Specific Gravity: | 0.81300 to 0.83500 @ 25.00 °C. |
| Pounds per Gallon - (est).: | 6.765 to 6.948 |
| Specific Gravity: | 0.82400 to 0.83200 @ 20.00 °C. |
| Pounds per Gallon - est.: | 6.864 to 6.931 |
| Refractive Index: | 1.42600 to 1.44200 @ 20.00 °C. |
| Boiling Point: | 155.00 °C. @ 760.00 mm Hg |
| Boiling Point: | 71.00 to 73.00 °C. @ 6.00 mm Hg |
| Vapor Pressure: | 0.115000 mmHg @ 25.00 °C. (est) |
| Vapor Density: | 5.5 ( Air = 1 ) |
| Flash Point: | 171.00 °F. TCC ( 77.22 °C. ) |
| logP (o/w): | 3.485 (est) |
| 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. |
| Soluble in: | |
| alcohol | |
| fixed oils | |
| paraffin oil | |
| water, 188.9 mg/L @ 25 °C (est) | |
| Insoluble in: | |
| water | |
| Stability: | |
| bath foam | |
| bleach | |
| cream | |
| hair spray | |
| lotion | |
| non-discoloring in most media | |
| powder | |
| shampoo | |
| soap | |
Organoleptic Properties:
| Odor Type: | floral |
| Odor Strength: | medium |
| Odor Description: at 100.00 %. | floral lily bois de rose woody lilac tea oily |
| Substantivity: | 12 Hour(s) |
Cosmetic Information:
| CosIng: | cosmetic data |
| Cosmetic Uses: |
perfuming agents |
Safety Information:
| Most important hazard(s): | |
| Xi - Irritant | |
|
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. | |
| Human Experience: | 4 % solution: no irritation or sensitization. |
| Oral/Parenteral Toxicity: | |
|
oral-rat LD50 > 5000 mg/kg Food and Cosmetics Toxicology. Vol. 17, Pg. 909, 1979. oral-mouse LD50 4500 mg/kg Gigiena i Sanitariya. For English translation, see HYSAAV. Vol. 55(6), Pg. 86, 1990. | |
| Dermal Toxicity: | |
|
skin-rabbit LD50 > 5000 mg/kg Food and Cosmetics Toxicology. Vol. 17, Pg. 909, 1979. | |
| Inhalation Toxicity: | |
| Not determined | |
Safety in Use Information:
| Category: | flavor and fragrance agents | ||
| maximum skin levels for fine fragrances: | |||
| 0.0200 % and are based on the assumption that the fragrance mixture is used at 20% in a consumer product (IFRA Use Level Survey). | |||
| Recommendation for tetrahydrolinalool usage levels up to: | |||
| 30.0000 % in the fragrance concentrate. | |||
| use level in formulae for use in cosmetics: | |||
| 0.0200 % | |||
| Dermal Systemic Exposure in Cosmetic Products: | |||
| 0.0005 mg/kg/day | |||
| Maximised Survey-derived Daily Intakes (MSDI-EU): | 47.00 (μg/capita/day) | ||
| Use levels for FEMA GRAS flavoring substances on which the FEMA Expert Panel based its judgments that the substances are generally recognized as safe (GRAS). | |||
| The Expert Panel also publishes separate extensive reviews of scientific information on all FEMA GRAS flavoring substances and can be found at FEMA Flavor Ingredient Library | |||
| publication number: 3 | |||
| Click here to view publication 3 | |||
| average usual ppm | average maximum ppm | ||
| baked goods: | - | 5.60000 | |
| beverages(nonalcoholic): | - | 1.30000 | |
| beverages(alcoholic): | - | - | |
| breakfast cereal: | - | - | |
| cheese: | - | - | |
| chewing gum: | - | - | |
| condiments / relishes: | - | - | |
| confectionery froastings: | - | - | |
| egg products: | - | - | |
| fats / oils: | - | - | |
| fish products: | - | - | |
| frozen dairy: | - | 2.70000 | |
| fruit ices: | - | 2.70000 | |
| gelatins / puddings: | - | - | |
| granulated sugar: | - | - | |
| gravies: | - | - | |
| hard candy: | - | 5.60000 | |
| imitation dairy: | - | - | |
| instant coffee / tea: | - | - | |
| jams / jellies: | - | - | |
| meat products: | - | - | |
| milk products: | - | - | |
| nut products: | - | - | |
| other grains: | - | - | |
| poultry: | - | - | |
| processed fruits: | - | - | |
| processed vegetables: | - | - | |
| reconstituted vegetables: | - | - | |
| seasonings / flavors: | - | - | |
| snack foods: | - | - | |
| soft candy: | - | - | |
| soups: | - | - | |
| sugar substitutes: | - | - | |
| sweet sauces: | - | - | |
Safety References:
| European Food Safety Athority(efsa): | Flavor usage levels; Subacute, Subchronic, Chronic and Carcinogenicity Studies; Developmental / Reproductive Toxicity Studies; Genotoxicity Studies... |
| European Food Safety Authority (EFSA) reference(s): | |
| Opinion of the Scientific Panel on food additives, flavourings, processing aids and materials in contact with food (AFC) related to Flavouring Group Evaluation 18 (FGE.18): Aliphatic, alicyclic and aromatic saturated and unsaturated tertiary alcohols, aromatic tertiary alcohols and their esters from chemical group 6 View page or View pdf | |
| Flavouring Group Evaluation 18, Revision 1 (FGE. 18 Rev1)[1] : Aliphatic, alicyclic and aromatic saturated and unsaturated tertiary alcohols, aromatic tertiary alcohols and their esters from chemical groups 6 and 8 View page or View pdf | |
| EPI System: | View |
| Env. Mutagen Info. Center: | Search |
| EPA Substance Registry Services (TSCA): | 78-69-3 |
| EPA ACToR: | Toxicology Data |
| EPA Substance Registry Services (SRS): | Registry |
| Laboratory Chemical Safety Summary : | 6548 |
| National Institute of Allergy and Infectious Diseases: | Data |
| WGK Germany: | 1 |
| 3,7-dimethyloctan-3-ol | |
| Chemidplus: | 0000078693 |
| RTECS: | RH0905000 for cas# 78-69-3 |
References:
| 3,7-dimethyloctan-3-ol | |
| NIST Chemistry WebBook: | Search Inchi |
| Canada Domestic Sub. List: | 78-69-3 |
| Pubchem (cid): | 6548 |
| Pubchem (sid): | 134970919 |
| Pherobase: | View |
Other Information:
| (IUPAC): | Atomic Weights of the Elements 2009 |
| (IUPAC): | Atomic Weights of the Elements 2009 (pdf) |
| Videos: | The Periodic Table of Videos |
| tgsc: | Atomic Weights use for this web site |
| (IUPAC): | Periodic Table of the Elements |
| FDA Everything Added to Food in the United States (EAFUS): | View |
| CHEBI: | View |
| CHEMBL: | View |
| HMDB (The Human Metabolome Database): | HMDB35246 |
| FooDB: | FDB013906 |
| Export Tariff Code: | 2905.19.9090 |
| VCF-Online: | VCF Volatile Compounds in Food |
| ChemSpider: | View |
Potential Blenders and core components note
Potential Uses:
| almond | FR | |
| amber | FR | |
| apple | FR | |
| apricot | FR | |
| balsam | FR | |
| berry | FR | |
| bluebell | FR | |
| blueberry | FR | |
| botanical | FR | |
| bouquet | FR | |
| cedar | FR | |
| christmas | FR | |
| chypre | FR | |
| cilantro | FL/FR | |
| citrus | FR | |
| clean | ||
| coconut tropical coconut | FR | |
| fern | FR | |
| floral | FR | |
| fresh and clean | FR | |
| fresh outdoors | FR | |
| fruit | FR | |
| gardenia | FR | |
| grape | FR | |
| hawthorn | FR | |
| hay new mown hay | FR | |
| herbal | FR | |
| jasmin | FR | |
| lavender | FR | |
| lemon | FR | |
| lilac | FR | |
| lily | FR | |
| lily of the valley | FR | |
| lotus | FR | |
| lychee | FR | |
| mandarin | FR | |
| mint | FR | |
| musk | FR | |
| neroli | FR | |
| oregano | FR | |
| oriental | FR | |
| peach | FR | |
| pine | FR | |
| pine forest | FR | |
| potpourri | FR | |
| rose | FR | |
| sandalwood | FR | |
| soapy sandalwood moss | FR | |
| strawberry | FR | |
| sweet grass | FR | |
| tea | FL | |
| tea green tea | FR | |
| thyme oil white replacer | FR | |
| tide | ||
| tobacco | FR | |
| woody | FR |
Occurrence (nature, food, other): note
| grapefruit juice Search Trop Picture | |
| lemongrass Search Trop Picture | |
| mango fruit Search Trop Picture | |
| orange fruit juice Search Trop Picture | |
| wine palm wine Search Trop Picture |
Synonyms:
| (1)-3,7- | dimethyl octan-3-ol |
| 3,7- | dimethyl octan-3-ol |
| 3,7- | dimethyl-1, 6-octadien-3-ol |
| (1)-3,7- | dimethyl-1,6-octadien-3-ol |
| 3,7- | dimethyl-3-octanol |
| 2,6- | dimethyl-6-octanol |
| 3,7- | dimethyl-octan-3-ol |
| (1)-3,7- | dimethyloctan-3-ol |
| 3,7- | dimethyloctan-3-ol |
| linalool tetrahydride | |
| octan-3-ol, 3,7-dimethyl- | |
| 3- | octanol, 3,7-dimethyl- |
| tetra hydro linalool | |
| tetrahydro linalool | |
| tetrahydrolinalool pure FCC |