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3-oxo-1-octanol
Notes:
Used as a food additive [EAFUS]
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Chemical sources Association Inc Exchange of knowledge Need This Item for Flavor? You can contact the Chemical Sources Association. Events Links Product(s):
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| CAS Number: | 65405-68-7 |  3D/inchi
|
| ECHA EINECS - REACH Pre-Reg: | 265-739-5 | |
| FDA UNII: | NWU4UN7SMJ | |
| Nikkaji Web: | J307.394G | |
| CoE Number: | 592 | |
| XlogP3-AA: | 1.20 (est) | |
| Molecular Weight: | 144.21392000 | |
| Formula: | C8 H16 O2 | |
| NMR Predictor: | Predict (works with chrome or firefox) | |
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: | 604 3-(hydroxymethyl)-2-heptanone |
| FEMA Number: | 2804 3-oxo-1-octanol |
| FDA: | No longer provide for the use of these seven synthetic flavoring substances |
| FDA Mainterm (SATF): | 65405-68-7 ; 3-(HYDROXYMETHYL)-2-HEPTANONE |
| 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: | 90.00 to 100.00 % |
| Additional Assay Information: | 1-hydroxy-3-octanone: 5% - 10% |
| Food Chemicals Codex Listed: | No |
| Specific Gravity: | 0.94500 to 0.94900 @ 25.00 °C. |
| Pounds per Gallon - (est).: | 7.863 to 7.897 |
| Refractive Index: | 1.44400 to 1.44700 @ 20.00 °C. |
| Boiling Point: | 94.00 to 96.00 °C. @ 9.00 mm Hg |
| Vapor Pressure: | 0.016000 mmHg @ 25.00 °C. (est) |
| Flash Point: | 196.00 °F. TCC ( 91.11 °C. ) |
| logP (o/w): | 1.157 (est) |
| Soluble in: | |
| alcohol | |
| water, very slightly | |
| water, 6.8e+004 mg/L @ 25 °C (est) | |
| Insoluble in: | |
| water | |
Organoleptic Properties:
| Odor Type: herbal | |
| Odor Strength: | medium , recommend smelling in a 1.00 % solution or less |
| fruity herbal spicy | |
| Odor Description: at 1.00 % in dipropylene glycol. | fruity herbal spicy |
| Odor and/or flavor descriptions from others (if found). | |
Cosmetic Information:
| None found |
Suppliers:
| BOC Sciences |
| For experimental / research use only. |
| 3-(hydroxymethyl)heptan-2-one |
| Parchem |
| 3-octanon-1-ol |
| Chemical Sources Association |
| Need This Item for Flavor/Food?: You can contact the CSA |
Safety Information:
| 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 | ||
| IFRA Code of Practice Notification of the 49th Amendment to the IFRA Code of Practice | |||
| Recommendation for 3-octanon-1-ol usage levels up to: | |||
| 0.0500 % in the fragrance concentrate. | |||
| Maximised Survey-derived Daily Intakes (MSDI-EU): | 7.00 (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. Update in publication number(s): 13 | |||
| Click here to view publication 3 | |||
| average usual ppm | average maximum ppm | ||
| baked goods: | 0.60000 | 0.80000 | |
| beverages(nonalcoholic): | - | 0.20000 | |
| beverages(alcoholic): | - | - | |
| breakfast cereal: | - | - | |
| cheese: | - | - | |
| chewing gum: | - | - | |
| condiments / relishes: | - | 1.00000 | |
| confectionery froastings: | - | - | |
| egg products: | - | - | |
| fats / oils: | - | - | |
| fish products: | - | - | |
| frozen dairy: | - | 0.30000 | |
| fruit ices: | - | 0.30000 | |
| gelatins / puddings: | - | - | |
| granulated sugar: | - | - | |
| gravies: | - | - | |
| hard candy: | - | 0.80000 | |
| 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): | |
| Scientific Opinion on Flavouring Group Evaluation 10, Revision 2 (FGE.10Rev2): Aliphatic primary and secondary saturated and unsaturated alcohols, aldehydes, acetals, carboxylic acids and esters containing an additional oxygenated functional group and lactones from chemical groups 9, 13 and 30 View page or View pdf | |
| EPI System: | View |
| AIDS Citations: | Search |
| Cancer Citations: | Search |
| Toxicology Citations: | Search |
| EPA Substance Registry Services (TSCA): | 65405-68-7 |
| EPA ACToR: | Toxicology Data |
| EPA Substance Registry Services (SRS): | Registry |
| Laboratory Chemical Safety Summary : | 5362561 |
| National Institute of Allergy and Infectious Diseases: | Data |
| 3-(hydroxymethyl)heptan-2-one | |
| Chemidplus: | 0065405687 |
References:
| 3-(hydroxymethyl)heptan-2-one | |
| NIST Chemistry WebBook: | Search Inchi |
| Pubchem (cid): | 5362561 |
| Pubchem (sid): | 135267593 |
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 |
| HMDB (The Human Metabolome Database): | HMDB36165 |
| FooDB: | FDB015019 |
| ChemSpider: | View |
| FAO: | 3-(Hydroxymethyl)-2-heptanone |
Potential Blenders and core components note
Potential Uses:
| arnica flower | FR | |
| caraway seed | FL/FR | |
| coriander | FL/FR | |
| currant bud absolute replacer | FL/FR | |
| ginger white ginger | FR | |
| herbal | FR | |
| hollyberry | FR | |
| marigold | FL/FR | |
| marjoram | FL/FR | |
| myrtle oil replacer | FR | |
| rue | FL/FR | |
| saffron | FR | |
| wormwood oil replacer | FR |
Occurrence (nature, food, other): note
| not found in nature |
Synonyms:
| 2- | acetyl-1-hexanol |
| caproyl ethanol | |
| 2- | heptanone, 3-(hydroxymethyl)- |
| hexanoyl ethanol | |
| 3- | hydroxymethyl-2-heptanone |
| 3-( | hydroxymethyl) heptan-2-one |
| 3-( | hydroxymethyl)-2-heptanone |
| 3-( | hydroxymethyl)heptan-2-one |
| ketone alcohol | |
| methylol methyl amyl ketone | |
| octan-3-on-1-ol | |
| 3-oxo-1- | octanol |