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D-nerolidol
Notes:
Flavouring agent. Constit. of Peru balsam and from many other sources
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| CAS Number: | 142-50-7 |  3D/inchi
|
| Other(deleted CASRN): | 11055-57-5 | |
| ECHA EINECS - REACH Pre-Reg: | 205-540-2 | |
| FDA UNII: | 89V5Z0JC8J | |
| Beilstein Number: | 1724137 | |
| MDL: | MFCD00085350 | |
| CoE Number: | 67 | |
| XlogP3-AA: | 4.60 (est) | |
| Molecular Weight: | 222.37142000 | |
| Formula: | C15 H26 O | |
| BioActivity Summary: | listing | |
| NMR Predictor: | Predict (works with chrome or firefox) | |
| EFSA/JECFA Comments: | Register name to be changed to [S-(cis)]-3,7,11-Trimethyl-1,6,10-dodecatrien-3-ol (Also called S-(Z)-(+)-nerolidol (EFFA, 2010a). | |
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 |
| DG SANTE Food Flavourings: | 02.226 [S-(cis)]-3,7,11-trimethyl-1,6,10-dodecatrien-3-ol |
Physical Properties:
| Appearance: | colorless to pale yellow clear oily liquid (est) |
| Assay: | 95.00 to 100.00 % |
| Food Chemicals Codex Listed: | No |
| Specific Gravity: | 0.87000 to 0.87600 @ 25.00 °C. |
| Pounds per Gallon - (est).: | 7.239 to 7.289 |
| Refractive Index: | 1.47800 to 1.48300 @ 20.00 °C. |
| Melting Point: | 19.00 to 21.00 °C. @ 760.00 mm Hg |
| Boiling Point: | 290.00 to 293.00 °C. @ 760.00 mm Hg |
| Vapor Pressure: | 0.001000 mmHg @ 25.00 °C. (est) |
| Flash Point: | 229.00 °F. TCC ( 109.44 °C. ) |
| logP (o/w): | 4.682 (est) |
| Soluble in: | |
| alcohol | |
| water, 1.532 mg/L @ 25 °C (est) | |
| Insoluble in: | |
| water | |
Organoleptic Properties:
| Odor Strength: | low |
| Odor Description: at 100.00 %. | mild floral |
| Odor and/or flavor descriptions from others (if found). | |
Cosmetic Information:
| CosIng: | cosmetic data |
| Cosmetic Uses: |
perfuming agents |
Suppliers:
| BOC Sciences |
| For experimental / research use only. |
| cis-Nerolidol ≥96.0% |
| Parchem |
| (+)-Nerolidol |
| Sigma-Aldrich: Aldrich |
| For experimental / research use only. |
| cis-Nerolidol purum, ≥96.0% (GC) |
Safety Information:
| Preferred SDS: View | |
| European information : | |
| Most important hazard(s): | |
| Xi - Irritant | |
|
R 36/38 - Irritating to skin and eyes. R 50/53 - Very toxic to aquatic organisms, may cause long-term adverse effects in the aquatic environment. S 24 - Avoid contact with skin. S 25 - Avoid contact with eyes. S 26 - In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. S 61 - Avoid release to the environment. Refer to special instructions/safety data sheet. | |
| 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 | |||
| maximum skin levels for fine fragrances: | |||
| 0.4000 % and are based on the assumption that the fragrance mixture is used at 20% in a consumer product (IFRA Use Level Survey). (IFRA, 2007) | |||
| Recommendation for (+)-nerolidol usage levels up to: | |||
| 8.0000 % in the fragrance concentrate. | |||
| use level in formulae for use in cosmetics: | |||
| 0.5400 % | |||
| Dermal Systemic Exposure in Cosmetic Products: | |||
| 0.0138 mg/kg/day (IFRA, 2007) | |||
| Maximised Survey-derived Daily Intakes (MSDI-EU): | 0.049 (μg/capita/day) | ||
| Modified Theoretical Added Maximum Daily Intake (mTAMDI): | 7000 (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): | 2.00000 | 8.00000 | |
| Fats and oils, and fat emulsions (type water-in-oil) (02.0): | - | - | |
| Edible ices, including sherbet and sorbet (03.0): | 2.00000 | 80.00000 | |
| Processed fruit (04.1): | - | - | |
| Processed vegetables (incl. mushrooms & fungi, roots & tubers, pulses and legumes), and nuts & seeds (04.2): | - | - | |
| Confectionery (05.0): | 200.00000 | 500.00000 | |
| Chewing gum (05.0): | - | - | |
| Cereals and cereal products, incl. flours & starches from roots & tubers, pulses & legumes, excluding bakery (06.0): | 2.00000 | 7.00000 | |
| Bakery wares (07.0): | 2.00000 | 6.00000 | |
| Meat and meat products, including poultry and game (08.0): | - | - | |
| Fish and fish products, including molluscs, crustaceans and echinoderms (MCE) (09.0): | - | - | |
| Eggs and egg products (10.0): | - | - | |
| Sweeteners, including honey (11.0): | - | - | |
| Salts, spices, soups, sauces, salads, protein products, etc. (12.0): | 1.00000 | 5.00000 | |
| Foodstuffs intended for particular nutritional uses (13.0): | - | - | |
| Non-alcoholic ("soft") beverages, excl. dairy products (14.1): | 2.00000 | 5.00000 | |
| Alcoholic beverages, incl. alcohol-free and low-alcoholic counterparts (14.2): | 30.00000 | 100.00000 | |
| Ready-to-eat savouries (15.0): | 2.00000 | 10.00000 | |
| Composite foods (e.g. casseroles, meat pies, mincemeat) - foods that could not be placed in categories 01.0 - 15.0 (16.0): | - | - | |
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): | |
| 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): | 142-50-7 |
| EPA ACToR: | Toxicology Data |
| EPA Substance Registry Services (SRS): | Registry |
| Laboratory Chemical Safety Summary : | 5356544 |
| National Institute of Allergy and Infectious Diseases: | Data |
| WGK Germany: | 3 |
| (3S,6Z)-3,7,11-trimethyldodeca-1,6,10-trien-3-ol | |
| Chemidplus: | 0000142507 |
References:
| Leffingwell: | Chirality or Article |
| (3S,6Z)-3,7,11-trimethyldodeca-1,6,10-trien-3-ol | |
| NIST Chemistry WebBook: | Search Inchi |
| Canada Domestic Sub. List: | 142-50-7 |
| Pubchem (cid): | 5356544 |
| Pubchem (sid): | 134973228 |
| Pherobase: | View |
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 |
| CHEMBL: | View |
| HMDB (The Human Metabolome Database): | HMDB35663 |
| FooDB: | FDB014379 |
| Export Tariff Code: | 2905.22.5050 |
| VCF-Online: | VCF Volatile Compounds in Food |
| ChemSpider: | View |
| Wikipedia: | View |
Potential Blenders and core components note
Potential Uses:
| acacia | FR | |
| apple | FR | |
| balsam | FR | |
| blueberry | FR | |
| cabreuva wood | FR | |
| clary sage oil replacer | FR | |
| cologne | FR | |
| currant | FR | |
| cyclamen | FR | |
| fixer | ||
| grape | FR | |
| grapefruit | FR | |
| honeysuckle | FR | |
| jasmin | FR | |
| leather | FR | |
| lilac | FR | |
| lily | FR | |
| lily of the valley | FR | |
| melon | FR | |
| neroli | FR | |
| orange | FR | |
| orange blossom | FR | |
| peach | FR | |
| pear | FR | |
| peru balsam | FR | |
| petitgrain | FR | |
| raspberry | FR | |
| rose | FR | |
| spring rain | FR | |
| strawberry | FR | |
| tea green tea | FR | |
| tolu balsam | FR | |
| violet | FR | |
| woody | FR | |
| ylang ylang | FR |
Occurrence (nature, food, other): note
| ginger rhizome oil Search Trop Picture | |
| hyssop oil Search Trop Picture | |
| pepper black pepper fruit oil Search Trop Picture | |
| peru balsam Search Trop Picture | |
| phlox paniculata Search Trop Picture | |
| tobacco jasmin tobacco Search Trop Picture |
Synonyms:
| 1,6,10- | dodecatrien-3-ol, 3,7,11-trimethyl-, (3S,6Z)- |
| 1,6,10- | dodecatrien-3-ol, 3,7,11-trimethyl-, (3S,6Z)-(+)- |
| 1,6,10- | dodecatrien-3-ol, 3,7,11-trimethyl-, (Z)-(S)-(+)- |
| 1,6,10- | dodecatrien-3-ol, 3,7,11-trimethyl-, [S- (Z)]- |
| D- | nerolidol |
| dextro- | nerolidol |
| (3S,6Z)-3,7,11- | trimethyl-1,6,10-dodecatrien-3-ol |
| [S-(cis)]-3,7,11- | trimethyl-1,6,10-dodecatrien-3-ol |
| (3S,6Z)-3,7,11- | trimethyldodeca-1,6,10-trien-3-ol |