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isobutyl benzyl carbinol
General Material Information
| Preferred name | isobutyl benzyl carbinol |
| Trivial Name | α-(2-Methylpropyl)benzeneethanol |
| Short Description | alpha-isobutylphenethyl alcohol |
| Formula | C12 H18 O |
| CAS Number | 7779-78-4 |
| FEMA Number | 2208 |
| Flavis Number | 2.065 |
| ECHA Number | 231-939-6 |
| FDA UNII | 2SBL0E1I0N |
| Nikkaji Number | J181.792B |
| Beilstein Number | 3243559 |
| MDL | MFCD00209515 |
| COE Number | 2031 |
| Bio Activity Summary | External link |
| NMR Predictor | External link |
| JECFA Food Flavoring | 827 alpha-isobutylphenethyl alcohol |
| FDA Patent | No longer provide for the use of these seven synthetic flavoring substances |
| FDA Mainterm | 7779-78-4 ; ALPHA-ISOBUTYLPHENETHYL ALCOHOL |
| 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): | HMDB31568 |
| FooDB: | FDB008184 |
| Export Tariff Code: | 2906.29.6000 |
| ChemSpider: | View |
Suppliers
PhysChem Properties
| Material listed in food chemical codex | No |
| Molecular weight | 178.27465820312 |
| Specific gravity | @ 25 °C |
| Pounds per Gallon | 7.822 to 7.897 |
| Specific gravity | @ 20 °C |
| Pounds per Gallon | 7.839 to 7.906 |
| Refractive Index | 1.5 to 1.51 @ 20 °C |
| Vapor Pressure | 0.224 mmHg @ 25 °C |
| Flash Point TCC Value | 100 °C TCC |
| logP (o/w) | 3.23 est |
| Solubility | |
| alcohol | Yes |
| water, 234 mg/L @ 25 °C (est) | Yes |
| water | No |
Organoleptic Properties
| Odor Type: Green | |
| green, floral, herbal, celery, creamy | |
| General comment | At 100.00 %. green floral herbal celery creamy |
| Flavor Type: Amber | |
| warm, amber, sage clary sage, herbal, celery, oily, creamy | |
| Mosciano, Gerard, Organoleptic Characteristics of Flavor Materials P&F 6th ed., 30, 42, (2005) | At 10.00 ppm. Warm, amber sclarolide herbaceous celery-like with oily and creamy nuances |
Potential Uses
| Applications | |
| Odor purposes | Floral , Fungus , Grape concord grape , Herbal , Honey , Honeysuckle , Mango , Mint , Orchid , Peach , Rose , Rose tea rose , Tobacco |
| Flavoring purposes | Caramel , Chocolate cocoa |
| Cosmetic purposes | Perfuming agents |
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 36 - Irritating to eyes. R 52/53 - Harmful to qauatic 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 36/39 - Wear suitable clothing and eye/face protection. | |
| 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 isobutyl benzyl carbinol usage levels up to: | |||
| 3.0000 % in the fragrance concentrate. | |||
| Maximised Survey-derived Daily Intakes (MSDI-EU): | 24.00 (μg/capita/day) | ||
| Maximised Survey-derived Daily Intakes (MSDI-USA): | 3.00 (μg/capita/day) | ||
| Threshold of Concern: | 540 (μg/person/day) | ||
| Structure Class: | II | ||
| 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: | 15.00000 | 50.00000 | |
| beverages(nonalcoholic): | 1.00000 | 10.00000 | |
| beverages(alcoholic): | - | 50.00000 | |
| breakfast cereal: | - | - | |
| cheese: | - | - | |
| chewing gum: | - | - | |
| condiments / relishes: | - | - | |
| confectionery froastings: | - | - | |
| egg products: | - | - | |
| fats / oils: | - | - | |
| fish products: | - | - | |
| frozen dairy: | - | 38.00000 | |
| fruit ices: | - | 38.00000 | |
| gelatins / puddings: | - | - | |
| granulated sugar: | - | - | |
| gravies: | - | - | |
| hard candy: | - | 54.00000 | |
| 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 16 (FGE.16): Aromatic ketones from chemical group 21 (Commission Regulation (EC) No 1565/2000 of 18 July 2000) View page or View pdf |
| Flavouring Group Evaluation 16, Revision 1 (FGE.16Rev1)[1]: Aromatic ketones from chemical group 21- Opinion of the Scientific Panel on Food Additives, Flavourings, Processing Aids and Materials in Contact with Food View page or View pdf |
| Flavouring Group Evaluation 69, (FGE.69)[1] - Consideration of aromatic substituted secondary alcohols, ketones and related esters evaluated by JECFA (57th meeting) structurally related to aromatic ketones from chemical group 21 evaluated by EFSA in FGE.16 (2006) - Opinion of the Scientific Panel on Food Additives, Flavourings, Processing Aids and Materials in Contact with Food View page or View pdf |
| Flavouring Group Evaluation 16, Revision 2 (FGE.16Rev2): Aromatic ketones from chemical group 21 View page or View pdf |
| Scientific Opinion on Flavouring Group Evaluation 69, Revision 1 (FGE.69Rev1): consideration of aromatic substituted secondary alcohols, ketones and related esters evaluated by JECFA (57th meeting), structurally related to aromatic ketones from chemical group 21 evaluated by EFSA in FGE.16Rev2 View page or View pdf |
| EPI System: View |
| AIDS Citations:Search |
| Cancer Citations:Search |
| Toxicology Citations:Search |
| EPA Substance Registry Services (TSCA):7779-78-4 |
| EPA ACToR:Toxicology Data |
| EPA Substance Registry Services (SRS):Registry |
| Laboratory Chemical Safety Summary :62661 |
| National Institute of Allergy and Infectious Diseases:Data |
| WGK Germany:2 |
| 4-methyl-1-phenylpentan-2-ol |
| Chemidplus:0007779784 |
| RTECS:DA0513300 for cas# 7779-78-4 |