| 2D: |  |
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| 3D: | |
| CAS Number: | 7774-65-4 |
| ECHA EC Number: | 231-878-5 |
| FDA UNII: | Z55SZR66DG |
| CoE Number: | 300 |
| Category: | flavor and fragrance agents |
| IUPAC Name: | terpinyl isobutyrate |
| InChI : | InChI=1/C14H24O2/c1-10(2)13(15)16-14(4,5)12-8-6-11(3)7-9-12/h6,10,12H,7-9H2,1-5H3 |
| Std.InChI: | InChI=1S/C14H24O2/c1-10(2)13(15)16-14(4,5)12-8-6-11(3)7-9-12/h6,10,12H,7-9H2,1-5H3 |
| InChIKey : | SMQUXKIIXFOJKI-UHFFFAOYAJ |
| Std.InChIKey: | SMQUXKIIXFOJKI-UHFFFAOYSA-N |
| SMILES : | CC1=CCC(CC1)C(C)(C)OC(=O)C(C)C |
| MDL: | MFCD00083088 |
| Molar Refractivity : | 65.80 ± 0.3 cm3 (est) |
| Parachor : | 562.8 ± 6.0 cm3 (est) |
| Index of Refraction : | 1.466 ± 0.02 (est) |
| Surface Tension : | 31.6 ± 3.0 dyne/cm (est) |
| Density : | 0.945 ± 0.06 g/cm3 (est) |
| Polarizability : | 26.08 ± 0.5 10-24cm3 (est) |
| 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: | 371 terpinyl isobutyrate |
| DG SANTE Food Flavourings: | 09.425 terpinyl 2-methylpropionate |
| FEMA Number: | 3050 terpinyl isobutyrate |
| FDA: | No longer provide for the use of these seven synthetic flavoring substances |
| FDA Mainterm (SATF): | 7774-65-4 ; TERPINYL ISOBUTYRATE |
| 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. | |
| Appearance: | colorless clear liquid (est) |
| Assay: | 85.00 to 100.00 |
| Food Chemicals Codex Listed: | No |
| Specific Gravity: | 0.93000 @ 25.00 °C. |
| Boiling Point: | 242.00 °C. @ 760.00 mm Hg |
| Vapor Pressure: | 0.006000 mmHg @ 25.00 °C. (est) |
| Flash Point: | > 212.00 °F. TCC ( > 100.00 °C. ) |
| logP (o/w): | 4.598 (est) |
| Soluble in: | |
| alcohol | |
| water, very slightly | |
| water, 1.081 mg/L @ 25 °C (est) | |
| Insoluble in: | |
| water | |
| CosIng: | cosmetic data |
| Cosmetic Uses: | perfuming agents |
| Beijing Lys Chemicals |
| Terpinyl isobutyrate |
| BOC Sciences |
| For experimental / research use only. |
| Terpinyl Isobutyrate |
| Nagar Haveli Perfumes & Aromatics |
| Terpinyl Isobutyrate Odor: Green floral herbal spice fatty bergamot |
| Penta International |
| TERPINYL ISOBUTYRATE |
| Reincke & Fichtner |
| Terpinyl Isobutyrate |
| Synerzine |
| TERPINYL ISOBUTYRATE |
| WholeChem |
| Terpinyl isobutyrate |
| European 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. | |
| 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: | |
| oral-rat LD50 > 5000 mg/kg (Moreno, 1982j) oral-rat LD50 > 5000 mg/kg Food and Chemical Toxicology. Vol. 26, Pg. 409, 1988. | |
| Dermal Toxicity: | |
| skin-rabbit LD50 > 5000 mg/kg Food and Chemical Toxicology. Vol. 26, Pg. 409, 1988. | |
| Inhalation Toxicity: | |
| Not determined | |
| 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 terpinyl isobutyrate usage levels up to: | |||
| 8.0000 % in the fragrance concentrate. | |||
| Maximised Survey-derived Daily Intakes (MSDI-EU): | 0.61 (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: | 5.00000 | 15.00000 | |
| beverages(nonalcoholic): | 0.90000 | 2.40000 | |
| beverages(alcoholic): | - | - | |
| breakfast cereal: | - | - | |
| cheese: | - | - | |
| chewing gum: | - | - | |
| condiments / relishes: | - | - | |
| confectionery froastings: | - | - | |
| egg products: | - | - | |
| fats / oils: | - | - | |
| fish products: | - | - | |
| frozen dairy: | - | 5.00000 | |
| fruit ices: | - | 5.00000 | |
| gelatins / puddings: | - | - | |
| granulated sugar: | - | - | |
| gravies: | - | - | |
| hard candy: | 4.00000 | 15.00000 | |
| 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: | - | - | |
| 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 |
| AIDS Citations:Search |
| Cancer Citations:Search |
| Toxicology Citations:Search |
| EPA Substance Registry Services (TSCA):7774-65-4 |
| EPA ACToR:Toxicology Data |
| EPA Substance Registry Services (SRS):Registry |
| Laboratory Chemical Safety Summary :522673 |
| National Institute of Allergy and Infectious Diseases:Data |
| WGK Germany:2 |
| 2-(4-methyl-1-cyclohex-3-enyl)propan-2-yl 2-methylpropanoate |
| Chemidplus:0007774654 |
| RTECS:UA2470450 for cas# 7774-65-4 |
| 2-(4-methyl-1-cyclohex-3-enyl)propan-2-yl 2-methylpropanoate | |
| NIST Chemistry WebBook: | Search Inchi |
| Canada Domestic Sub. List: | 7774-65-4 |
| Pubchem (cid): | 522673 |
| Pubchem (sid): | 135264729 |
| Pherobase: | View |
| (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): | HMDB32524 |
| FooDB: | FDB010375 |
| Export Tariff Code: | 2915.60.0000 |
| Typical G.C. | |
| VCF-Online: | VCF Volatile Compounds in Food |
| ChemSpider: | View |
| p- | menth-1-en-8-yl 2-methyl propanoate |
| para- | menth-1-en-8-yl 2-methyl propanoate |
| p- | menth-1-en-8-yl 2-methylpropanoate |
| para- | menth-1-en-8-yl 2-methylpropanoate |
| p- | menth-1-en-8-yl isobutyrate |
| para- | menth-1-en-8-yl isobutyrate |
| p- | menth-1-en-8-yl-isobutyrate |
| 2- | methyl propanoic acid 1-methyl-1-(4-methyl-3-cyclohexen-1-yl) ethyl ester |
| 1- | methyl-1-(4-methyl cyclohex-3-enyl) ethyl isobutyrate |
| 1- | methyl-1-(4-methylcyclohex-3-enyl)ethyl isobutyrate |
| 2-(4- | methyl-1-cyclohex-3-enyl)propan-2-yl 2-methylpropanoate |
| 2-(4- | methylcyclohex-3-en-1-yl)propan-2-yl 2-methylpropanoate |
| propanoic acid, 2-methyl-, 1-methyl-1-(4-methyl-3-cyclohexen-1-yl)ethyl ester | |
| terpinyl 2-methyl propionate | |
| terpinyl 2-methylpropionate | |
| a- | terpinyl ester of isobutanoic acid |
| terpinyl iso butyrate alpha | |
| a- | terpinyl isobutyrate |
| None found yet. Try the PubMed Search. |
