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3,5,5-trimethyl hexanol
General Material Information
| Preferred name | 3,5,5-trimethyl hexanol |
| Trivial Name | 3,5,5-Trimethyl-1-hexanol |
| Short Description | 3,5,5-trimethyl-1-hexanol |
| Formula | C9 H20 O |
| CAS Number | 3452-97-9 |
| Deleted CAS Number | 140237-16-7 |
| FEMA Number | 3324 |
| Flavis Number | 2.055 |
| ECHA Number | 222-376-7 |
| FDA UNII | O5KUD6I57K |
| Nikkaji Number | J142.877B |
| MDL | MFCD00036138 |
| COE Number | 702 |
| xLogP3-AA | 3.00 (est) |
| Bio Activity Summary | External link |
| NMR Predictor | External link |
| JECFA Food Flavoring | 268 3,5,5-trimethyl-1-hexanol |
| FDA Patent | No longer provide for the use of these seven synthetic flavoring substances |
| FDA Mainterm | 3452-97-9 ; 3,5,5-TRIMETHYL-1-HEXANOL |
| Synonyms |
|
US / EU / FDA / JECFA / FEMA / Scholar / Patents
| Google Scholar | Start search |
| Google Books | Start search |
| Google Patents | Start search |
| Perfumer & Flavorists | Start search |
| EU Patents | Start search |
| PubMeb | Start search |
| NCBI | Start search |
Other Information
| (IUPAC): | Atomic Weights of the Elements 2011 (pdf) |
| Videos: | The Periodic Table of Videos |
| tgsc: | Atomic Weights use for this web site |
| (IUPAC): | Periodic Table of the Elements |
| FDA Substances Added to Food (formerly EAFUS): | View |
| CHEMBL: | View |
| HMDB (The Human Metabolome Database): | HMDB31198 |
| FooDB: | FDB003214 |
| Export Tariff Code: | 2905.19.9090 |
| Typical G.C. | |
| VCF-Online: | VCF Volatile Compounds in Food |
| ChemSpider: | View |
Suppliers
PhysChem Properties
| Material listed in food chemical codex | No |
| Molecular weight | 144.25759887695 |
| Specific gravity | @ 20 °C |
| Pounds per Gallon | 6.898 to 6.914 |
| Refractive Index | 1.432 to 1.434 @ 20 °C |
| Boiling Point | 193 to 194°C @ 760 mm Hg |
| Vapor Pressure | 0.119 mmHg @ 25 °C |
| Flash Point TCC Value | 81.11 °C TCC |
| logP (o/w) | 2.976 est |
| Solubility | |
| acetone | Yes |
| alcohol | Yes |
| ether | Yes |
| water, 572 mg/L @ 25 °C (est) | Yes |
Organoleptic Properties
| Odor Type: Green | |
| grassy, green, weedy, floral, earthy, aldehydic, hay, leafy, herbal, cooling, camphoreous, woody, melon, berry | |
| Odor strength | medium , recommend smelling in a 10.00 % solution or less |
| Substantivity | 16 hour(s) at 100.00 % |
| Luebke, William tgsc, (1983) | At 10.00 % in dipropylene glycol. grassy green weedy floral earthy aldehydic hay straw leaf |
| Mosciano, Gerard P&F 23, No. 5, 49, (1998) | At 5.00 %. Green, floral, herbal, cooling, camphoreous, woody, melon and berry |
| Flavor Type: Green | |
| green, cooling, herbal, woody, musty, berry, melon, minty | |
| Mosciano, Gerard P&F 23, No. 5, 49, (1998) | At 10.00 ppm. Green, cooling, herbal, woody, musty, berry, melon, with minty nuances |
Occurrences
| (data available) |
Potential Uses
| Applications | |
| Odor purposes | Aldehydic , Berry , Currant , Earth , Grape , Green , Herbal , Licorice , Melon |
| Flavoring purposes | Tea |
| Other purposes | Grass , Natural , Solvents |
| Cosmetic purposes | Fragrance , Solvents |
Safety Information
Safety information
| Preferred SDS: View | |
| European information : | |
| Most important hazard(s): | |
| Xn N - Harmful, Dangerous for the environment. | |
| R 22 - Harmful if swallowed. 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 20/21 - When using do not eat, drink or smoke. 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 37/39 - Wear suitable gloves and eye/face protection. S 61 - Avoid release to the environment. Refer to special instructions/safety data sheet. | |
| Hazards identification | |
| Classification of the substance or mixture | |
| GHS Classification in accordance with 29 CFR 1910 (OSHA HCS) | |
| None found. | |
| GHS Label elements, including precautionary statements | |
| Pictogram | |
| Hazard statement(s) | |
| None found. | |
| Precautionary statement(s) | |
| None found. | |
| Oral/Parenteral Toxicity: | |
| Not determined | |
| Dermal Toxicity: | |
| Not determined | |
| Inhalation Toxicity: | |
| Not determined | |
Safety in use information
| Category: | |||
| flavor and fragrance agents | |||
| RIFM Fragrance Material Safety Assessment: Search | |||
| IFRA Code of Practice Notification of the 49th Amendment to the IFRA Code of Practice | |||
| Recommendation for 3,5,5-trimethyl hexanol usage levels up to: | |||
| 1.0000 % in the fragrance concentrate. | |||
| 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: 5 | |||
| Click here to view publication 5 | |||
| average usual ppm | average maximum ppm | ||
| baked goods: | - | 30.00000 | |
| beverages(nonalcoholic): | - | - | |
| beverages(alcoholic): | - | - | |
| breakfast cereal: | - | - | |
| cheese: | - | - | |
| chewing gum: | - | - | |
| condiments / relishes: | - | 30.00000 | |
| confectionery froastings: | - | - | |
| egg products: | - | - | |
| fats / oils: | - | - | |
| fish products: | - | - | |
| frozen dairy: | - | - | |
| fruit ices: | - | - | |
| gelatins / puddings: | - | - | |
| granulated sugar: | - | - | |
| gravies: | - | - | |
| hard candy: | - | - | |
| 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 Authority (EFSA) reference(s): |
| Flavouring Group Evaluation 2, Revision 1 (FGE.02) : Branched- and straight-chain aliphatic saturated primary alcohols and related esters of primary alcohols and straight-chain carboxylic acids and one straight-chain aldehyde from chemical groups 1 and 2 (Commission Regulation (EC) No 1565/2000 of 18 July 2000) - Opinion of the Scientific Panel on Food Additives, Flavourings, Processing Aids and Materials in contact with Food (AFC) View page or View pdf |
| EPI System: View |
| NIOSH International Chemical Safety Cards:search |
| AIDS Citations:Search |
| Cancer Citations:Search |
| Toxicology Citations:Search |
| EPA Substance Registry Services (TSCA):3452-97-9 |
| EPA ACToR:Toxicology Data |
| EPA Substance Registry Services (SRS):Registry |
| Laboratory Chemical Safety Summary :18938 |
| National Institute of Allergy and Infectious Diseases:Data |
| WGK Germany:2 |
| 3,5,5-trimethylhexan-1-ol |
| Chemidplus:0003452979 |