| 2D: |  |
|---|---|
| 3D: | |
| CAS Number: | 56001-43-5 |
| ECHA EC Number: | 259-941-2 |
| FDA UNII: | Search |
| CoE Number: | 10862 |
| Category: | flavor and fragrance agents |
| IUPAC Name: | (±)-nerolidyl acetate |
| InChI : | InChI=1/C17H28O2/c1-7-17(6,19-16(5)18)13-9-12-15(4)11-8-10-14(2)3/h7,10,12H,1,8-9,11,13H2,2-6H3/b15-12-/t17-/m1/s1 |
| Std.InChI: | InChI=1S/C17H28O2/c1-7-17(6,19-16(5)18)13-9-12-15(4)11-8-10-14(2)3/h7,10,12H,1,8-9,11,13H2,2-6H3/b15-12-/t17-/m1/s1 |
| InChIKey : | PRNJXUQTUSFYLV-MLRPBERTBX |
| Std.InChIKey: | PRNJXUQTUSFYLV-MLRPBERTSA-N |
| SMILES : | CC(=CCC/C(=C\CC[C@@](C)(C=C)OC(=O)C)/C)C |
| Molar Refractivity : | 82.07 ± 0.3 cm3 (est) |
| Parachor : | 684.1 ± 4.0 cm3 (est) |
| Index of Refraction : | 1.469 ± 0.02 (est) |
| Surface Tension : | 29.0 ± 3.0 dyne/cm (est) |
| Density : | 0.897 ± 0.06 g/cm3 (est) |
| Polarizability : | 32.53 ± 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 |
| DG SANTE Food Flavourings: | 09.671 (3S,6Z)-nerolidyl acetate |
| Appearance: | colorless to pale yellow clear liquid (est) |
| Assay: | 95.00 to 100.00 |
| Food Chemicals Codex Listed: | No |
| Specific Gravity: | 0.90100 to 0.90700 @ 25.00 °C. |
| Pounds per Gallon - (est).: | 7.497 to 7.547 |
| Refractive Index: | 1.46700 to 1.47300 @ 20.00 °C. |
| Boiling Point: | 334.00 to 335.00 °C. @ 760.00 mm Hg |
| Vapor Pressure: | 0.000127 mmHg @ 25.00 °C. (est) |
| Flash Point: | 203.00 °F. TCC ( 95.00 °C. ) |
| logP (o/w): | 5.793 (est) |
| Soluble in: | |
| alcohol | |
| water, very slightly | |
| water, 0.03852 mg/L @ 25 °C (est) | |
| Insoluble in: | |
| water | |
| CosIng: | cosmetic data |
| Cosmetic Uses: | perfuming agents |
| Chemical Sources Association |
| Need This Item for Flavor/Food?: You can contact the Chemical Sources Association |
| 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. | |
| Oral/Parenteral Toxicity: | |
| oral-rat LD50 > 5000 mg/kg (Moreno, 1976s) oral-rat LD50 > 5000 mg/kg Food and Cosmetics Toxicology. Vol. 17, Pg. 875, 1979. | |
| Dermal Toxicity: | |
| skin-rabbit LD50 > 5000 mg/kg Food and Cosmetics Toxicology. Vol. 17, Pg. 875, 1979. | |
| 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 (±)-nerolidyl acetate usage levels up to: | |||
| 5.0000 % in the fragrance concentrate. | |||
| Maximised Survey-derived Daily Intakes (MSDI-EU): | 0.061 (μg/capita/day) | ||
| Modified Theoretical Added Maximum Daily Intake (mTAMDI): | 3900 (μg/person/day) | ||
| Threshold of Concern: | 1800 (μg/person/day) | ||
| Structure Class: | I | ||
| Food categories according to Commission Regulation EC No. 1565/2000 (EC, 2000) in FGE.06 (EFSA, 2002a). According to the Industry the "normal" use is defined as the average of reported usages and "maximum use" is defined as the 95th percentile of reported usages (EFSA, 2002i). | |||
| Note: mg/kg = 0.001/1000 = 0.000001 = 1/1000000 = ppm. | |||
| average usage mg/kg | maximum usage mg/kg | ||
| Dairy products, excluding products of category 02.0 (01.0): | 7.00000 | 35.00000 | |
| Fats and oils, and fat emulsions (type water-in-oil) (02.0): | 5.00000 | 25.00000 | |
| Edible ices, including sherbet and sorbet (03.0): | 10.00000 | 50.00000 | |
| Processed fruit (04.1): | 7.00000 | 35.00000 | |
| Processed vegetables (incl. mushrooms & fungi, roots & tubers, pulses and legumes), and nuts & seeds (04.2): | - | - | |
| Confectionery (05.0): | 10.00000 | 50.00000 | |
| Chewing gum (05.3): | - | - | |
| Cereals and cereal products, incl. flours & starches from roots & tubers, pulses & legumes, excluding bakery (06.0): | 5.00000 | 25.00000 | |
| Bakery wares (07.0): | 10.00000 | 50.00000 | |
| Meat and meat products, including poultry and game (08.0): | 2.00000 | 10.00000 | |
| Fish and fish products, including molluscs, crustaceans and echinoderms (MCE) (09.0): | 2.00000 | 10.00000 | |
| Eggs and egg products (10.0): | - | - | |
| Sweeteners, including honey (11.0): | - | - | |
| Salts, spices, soups, sauces, salads, protein products, etc. (12.0): | 5.00000 | 25.00000 | |
| Foodstuffs intended for particular nutritional uses (13.0): | 10.00000 | 50.00000 | |
| Non-alcoholic ("soft") beverages, excl. dairy products (14.1): | 5.00000 | 25.00000 | |
| Alcoholic beverages, incl. alcohol-free and low-alcoholic counterparts (14.2): | 10.00000 | 50.00000 | |
| Ready-to-eat savouries (15.0): | 20.00000 | 100.00000 | |
| Composite foods (e.g. casseroles, meat pies, mincemeat) - foods that could not be placed in categories 01.0 - 15.0 (16.0): | 5.00000 | 25.00000 | |
| 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 |
| Scientific Opinion on Flavouring Group Evaluation 90 (FGE.90): Consideration of Aliphatic, acyclic and alicyclic terpenoid tertiary alcohols and structurally related substances evaluated by JECFA (68th meeting)FGE.18Rev1 (2009) View page or View pdf |
| Scientific Opinion on Flavouring Group Evaluation 18, Revision 2 (FGE.18Rev2): 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 |
| Scientific Opinion on Flavouring Group Evaluation 18, Revision 3 (FGE.18Rev3): 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):56001-43-5 |
| EPA ACToR:Toxicology Data |
| EPA Substance Registry Services (SRS):Registry |
| Laboratory Chemical Safety Summary :6434513 |
| National Institute of Allergy and Infectious Diseases:Data |
| WGK Germany:2 |
| [(3S,6Z)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl] acetate |
| Chemidplus:0056001435 |
| [(3S,6Z)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl] acetate | |
| NIST Chemistry WebBook: | Search Inchi |
| Canada Domestic Sub. List: | 56001-43-5 |
| Pubchem (cid): | 6434513 |
| Pubchem (sid): | 135002937 |
| (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 |
| HMDB (The Human Metabolome Database): | HMDB39630 |
| VCF-Online: | VCF Volatile Compounds in Food |
| ChemSpider: | View |
| Wikipedia: | View |
| None Found |
| None Found |
| found in nature |
| 1,6,10- | dodecatrien-3-ol, 3,7,11-trimethyl-, acetate, (3S,6Z)- |
| 1,6,10- | dodecatrien-3-ol, 3,7,11-trimethyl-, acetate, (S-(Z))- |
| (±)- | nerolidol acetate |
| (3S,6Z)- | nerolidyl acetate |
| (S-(Z))-3,7,11- | trimethyl-1,6,10-dodecatrien-3-ol acetate |
| (S-(Z))-3,7,11- | trimethyl-1,6,10-dodecatrien-3-ol, acetate |
| [(3S,6Z)-3,7,11- | trimethyldodeca-1,6,10-trien-3-yl] acetate |
| None found yet. Try the PubMed Search. |
