| 2D: |  |
|---|---|
| 3D: | |
| CAS Number: | 3915-83-1 |
| ECHA EC Number: | 223-478-4 |
| FDA UNII: | 5RC970J93J |
| CoE Number: | 508 |
| Category: | flavor and fragrance agents |
| IUPAC Name: | neryl isovalerate |
| InChI : | InChI=1/C15H26O2/c1-12(2)7-6-8-14(5)9-10-17-15(16)11-13(3)4/h7,9,13H,6,8,10-11H2,1-5H3/b14-9- |
| Std.InChI: | InChI=1S/C15H26O2/c1-12(2)7-6-8-14(5)9-10-17-15(16)11-13(3)4/h7,9,13H,6,8,10-11H2,1-5H3/b14-9- |
| InChIKey : | SOUKTGNMIRUIQN-ZROIWOOFBN |
| Std.InChIKey: | SOUKTGNMIRUIQN-ZROIWOOFSA-N |
| SMILES : | CC(C)CC(=O)OC/C=C(/C)\CCC=C(C)C |
| MDL: | MFCD00085361 |
| Molar Refractivity : | 73.07 ± 0.3 cm3 (est) |
| Parachor : | 617.8 ± 4.0 cm3 (est) |
| Index of Refraction : | 1.459 ± 0.02 (est) |
| Surface Tension : | 28.7 ± 3.0 dyne/cm (est) |
| Density : | 0.893 ± 0.06 g/cm3 (est) |
| Polarizability : | 28.96 ± 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: | 76 neryl isovalerate |
| DG SANTE Food Flavourings: | 09.471 neryl isovalerate |
| FEMA Number: | 2778 neryl isovalerate |
| FDA: | No longer provide for the use of these seven synthetic flavoring substances |
| FDA Mainterm (SATF): | 3915-83-1 ; NERYL ISOVALERATE |
| 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. | |
| CosIng: | cosmetic data |
| Cosmetic Uses: | perfuming agents |
| BOC Sciences |
| For experimental / research use only. |
| Neryl Isovalerate |
| Penta International |
| NERYL ISOVALERATE |
| Synerzine |
| Neryl Isovalerate |
| European information : | |
| Most important hazard(s): | |
| None - None found. | |
| S 02 - Keep out of the reach of children. S 24/25 - Avoid contact with skin and eyes. | |
| 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. | |
| Human Experience: | |
| 6 % solution: no irritation or sensitization. | |
| Oral/Parenteral Toxicity: | |
| oral-rat LD50 > 5000 mg/kg Used in fruit flavors for an herbaceous note. | |
| Dermal Toxicity: | |
| skin-rabbit LD50 > 5000 mg/kg Used in fruit flavors for an herbaceous note. | |
| 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 neryl isovalerate usage levels up to: | |||
| 10.0000 % in the fragrance concentrate. | |||
| Maximised Survey-derived Daily Intakes (MSDI-EU): | 0.024 (μg/capita/day) | ||
| Maximised Survey-derived Daily Intakes (MSDI-USA): | 0.04 (μg/capita/day) | ||
| Structure Class: | I | ||
| 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: | - | 5.70000 | |
| beverages(nonalcoholic): | - | 0.97000 | |
| beverages(alcoholic): | - | - | |
| breakfast cereal: | - | - | |
| cheese: | - | - | |
| chewing gum: | - | - | |
| condiments / relishes: | - | - | |
| confectionery froastings: | - | - | |
| egg products: | - | - | |
| fats / oils: | - | - | |
| fish products: | - | - | |
| frozen dairy: | - | 1.60000 | |
| fruit ices: | - | 1.60000 | |
| gelatins / puddings: | - | - | |
| granulated sugar: | - | - | |
| gravies: | - | - | |
| hard candy: | - | 4.00000 | |
| 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 6 (FGE.06): Straight-and branched-chain aliphatic unsatured primary alcohols, aldehydes, carboxylic acids, and esters from chemical groups 1 and 4 View page or View pdf |
| Flavouring Group Evaluation 6, Revision 1 (FGE.06Rev1) - Opinion of the Scientific Panel on Food Additives, Flavourings, Processing Aids and Materials in contact with Food (AFC) View page or View pdf |
| Flavouring Group Evaluation 202: 3-Alkylated aliphatic acyclic alpha,beta-unsaturated aldehydes and precursors with or without additional double bonds from chemical subgroup 1.1.3 of FGE.19[1] View page or View pdf |
| EPI System: View |
| AIDS Citations:Search |
| Cancer Citations:Search |
| Toxicology Citations:Search |
| EPA Substance Registry Services (TSCA):3915-83-1 |
| EPA ACToR:Toxicology Data |
| EPA Substance Registry Services (SRS):Registry |
| Laboratory Chemical Safety Summary :6429039 |
| National Institute of Allergy and Infectious Diseases:Data |
| WGK Germany:2 |
| [(2Z)-3,7-dimethylocta-2,6-dienyl] 3-methylbutanoate |
| Chemidplus:0003915831 |
| RTECS:RG5927710 for cas# 3915-83-1 |
| [(2Z)-3,7-dimethylocta-2,6-dienyl] 3-methylbutanoate | |
| NIST Chemistry WebBook: | Search Inchi |
| Canada Domestic Sub. List: | 3915-83-1 |
| Pubchem (cid): | 6429039 |
| Pubchem (sid): | 134984907 |
| 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): | HMDB29350 |
| FooDB: | FDB000416 |
| Export Tariff Code: | 2915.60.0000 |
| Typical G.C. | |
| VCF-Online: | VCF Volatile Compounds in Food |
| ChemSpider: | View |
| butanoic acid, 3-methyl-, (2Z)-3,7-dimethyl-2,6-octadien-1-yl ester | |
| butanoic acid, 3-methyl-, (2Z)-3,7-dimethyl-2,6-octadienyl ester | |
| butanoic acid, 3-methyl-, 3,7-dimethyl-2,6-octadienyl ester, (Z)- | |
| 3,7- | dimethyl-2-cis-6-octadien-1-yl isovalerate |
| (2Z)-3,7- | dimethyl-2,6-octadien-1-ol isovalerate |
| (Z)-3,7- | dimethyl-2,6-octadien-1-yl 3-methyl butanoate |
| cis-3,7- | dimethyl-2,6-octadien-1-yl 3-methyl butanoate |
| (Z)-3,7- | dimethyl-2,6-octadien-1-yl isopentanoate |
| cis-3,7- | dimethyl-2,6-octadien-1-yl isopentanoate |
| (Z)-3,7- | dimethyl-2,6-octadien-1-yl isovalerate |
| cis-3,7- | dimethyl-2,6-octadien-1-yl isovalerate |
| (2Z)-3,7- | dimethylocta-2,6-dien-1-yl 3-methylbutanoate |
| [(2Z)-3,7- | dimethylocta-2,6-dienyl] 3-methylbutanoate |
| (Z)- | geranyl isovalerate |
| neryl 3-methyl butanoate | |
| neryl 3-methylbutyrate | |
| neryl beta-methyl butyrate | |
| (Z)- | neryl isovalerate |
| cis- | neryl isovalerate |
| neryl isovalerianate | |
| 2,6- | octadien-1-ol, 3,7-dimethyl-, isovalerate, (Z)- |
| (Z)-iso | valeric acid 3,7-dimethyl-2,6-octadienyl ester |
| iso | valeric acid neryl ester |
| iso | valeric acid, 3,7-dimethyl-2,6-octadienyl ester, (Z)- |
