Articles:
| 3,7-dimethyloct-6-enenitrile (Click)
IUPAC Name: 3,7-dimethyloct-6-enenitrile
Std.InChI: InChI=1S/C10H17N/c1-9(2)5-4-6-10(3)7-8-11/h5,10H,4,6-7H2,1-3H3
InChI: InChI=1/C10H17N/c1-9(2)5-4-6-10(3)7-8-11/h5,10H,4,6-7H2,1-3H3
Std.InChIKey: MTDAKBBUYMYKAR-UHFFFAOYSA-N
InChIKey: MTDAKBBUYMYKAR-UHFFFAOYAK
SMILES: CC(CCC=C(C)C)CC#N
| |
| CAS Number: | 51566-62-2 |
| ECHA EINECS - REACH Pre-Reg: | 257-288-8 |
| XlogP3-AA: | 3.20 (est) |
| Molecular Weight: | 151.25249000 |
| Formula: | C10 H17 N |
| NMR Predictor: | Predict |
| Category: | 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 |
| IBM Patents: | Obtain |
| Pubchem Patents: | Search |
| PubMed: | Search |
| NCBI: | Search |
Physical Properties:
| Appearance: | colorless to pale yellow clear liquid (est) |
| Assay: | 92.00 to 100.00 % |
| Food Chemicals Codex Listed: | No |
| Specific Gravity: | 0.83500 to 0.85500 @ 25.00 °C. |
| Pounds per Gallon - (est).: | 6.948 to 7.114 |
| Refractive Index: | 1.44000 to 1.46000 @ 20.00 °C. |
| Boiling Point: | 110.00 to 111.00 °C. @ 760.00 mm Hg |
| Vapor Pressure: | 0.100000 mm/Hg @ 20.00 °C. |
| Vapor Density: | 6.0 ( Air = 1 ) |
| Flash Point: | > 200.00 °F. TCC ( > 93.33 °C. ) |
| logP (o/w): | 3.130 |
| Shelf Life: | 24.00 month(s) or longer if stored properly. |
| Storage: | store in cool, dry place in tightly sealed containers, protected from heat and light. |
Organoleptic Properties:
| Odor Type: | citrus |
| Odor Strength: | medium , recommend smelling in a 10.00 % solution or less |
| Odor Description: at 10.00 % in dipropylene glycol. | fresh lemon metallic citrus waxy floral |
| Substantivity: | 16 hour(s) at 100.00 % |
Cosmetic Information:
| None found |
Safety 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 36 - Wear suitable protective clothing. | |
| Oral/Parenteral Toxicity: | |
|
oral-rat LD50 5300 mg/kg Food and Cosmetics Toxicology. Vol. 17, Pg. 525, 1979. | |
| Dermal Toxicity: | |
|
skin-rabbit LD50 > 5000 mg/kg Food and Cosmetics Toxicology. Vol. 17, Pg. 525, 1979. | |
| Inhalation Toxicity: | |
| Not determined | |
Safety in Use Information:
| Category: | fragrance agents | ||
| Recommendation for citronellyl nitrile usage levels up to: | |||
| 10.0000 % in the fragrance concentrate. | |||
| Recommendation for citronellyl nitrile flavor usage levels up to: | |||
| not for flavor use. | |||
Safety References:
| EPI System: | View |
| Chemicalize.org: | Calculate predicted properties |
| ECHA Data Sheet: | View |
| EPA Substance Registry Services (TSCA): | 51566-62-2 |
| EPA ACToR: | Toxicology Data |
| National Institute of Allergy and Infectious Diseases: | Data |
| WGK Germany: | 2 |
| 3,7-dimethyloct-6-enenitrile | |
| Chemidplus: | 0051566622 |
References:
| Leffingwell: | chirality |
| 3,7-dimethyloct-6-enenitrile | |
| NIST Chemistry WebBook: | Search Inchi |
| Canada Domestic Sub. List: | 51566-62-2 |
| Pubchem (cid): | 3033030 |
| Pubchem (sid): | 135002433 |
Other Information:
| (IUPAC): | Atomic Weights of the Elements 2009 |
| (IUPAC): | Atomic Weights of the Elements 2009 (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): | Search |
| Export Tariff Code: | 2926.90.5050 |
| ChemSpider: | View |
Potential Blenders and core components note
Potential Uses:
| abronia | FR | |
| acacia cassie farnesiana | FR | |
| agrumen | ||
| aldehydic | FR | |
| apple | FR | |
| apple green | FR | |
| apricot | FR | |
| balsam | FR | |
| basil | FL/FR | |
| bay | FL/FR | |
| bergamot | FR | |
| blackberry | FR | |
| blueberry | FR | |
| bubble gum | FR | |
| butterscotch | FR | |
| cedrat | FL/FR | |
| cherry | FR | |
| citronella | FL/FR | |
| citrus | FR | |
| coconut tropical | FR | |
| cologne | FR | |
| colonia | FR | |
| curacao | FL/FR | |
| eucalyptus | FL/FR | |
| fern fougere | FR | |
| fir needle pine needle | FL/FR | |
| floral | FR | |
| flower shop | FR | |
| fresh & clean | FR | |
| gardenia | FR | |
| geranium | FR | |
| ginger | FR | |
| grapefruit | FR | |
| green | FR | |
| herbal | FR | |
| honeysuckle chevrefeuille | FR | |
| hyacinth jacinthe | FR | |
| jonquil narcissus jonquilla | FR | |
| lavender | FR | |
| lemon | FR | |
| lemongrass | FR | |
| lime | FR | |
| linden blossom limeflower tilleul | FR | |
| litsea cubeba | FL/FR | |
| mace | FR | |
| magnolia | FR | |
| mandarin | FR | |
| melon watermelon muskmelon cantaloupe | ||
| metallic | ||
| neroli | FR | |
| orange | FR | |
| orange blossom | FR | |
| passion fruit | FR | |
| peach | FR | |
| petitgrain | FL/FR | |
| petitgrain lemon | FL/FR | |
| pineapple | FR | |
| plum | FR | |
| rain spring | FR | |
| raspberry | FR | |
| rhubarb | FR | |
| rose | FR | |
| rose red | FR | |
| rose tea rose | FR | |
| rose white | FR | |
| sassafras | FR | |
| strawberry | FR | |
| tide | ||
| vanilla | FR | |
| verbena | FR | |
| waxy | ||
| woody | FR | |
| zibeline |
Natural Occurrence in: note
| not found in nature |
Synonyms:
| agrunitrile | |||
| baranyl nitrile | |||
| citronalva | |||
| citronellonitrile | |||
| citronellylnitrile | |||
| citrylone | |||
| 3,7- | dimethyl oct-6-ene nitrile | ||
| 3,7- | dimethyl-6-octene nitrile | ||
| 3,7- | dimethyl-6-octene-1-nitrile | ||
| 3,7- | dimethyloct-6-ene nitrile | ||
| 3,7- | dimethyloct-6-enenitrile | ||
| 6- | octenenitrile, 3,7-dimethyl- | ||
| vervonitrile |
click on the picture(s) below to interact with the 3D model | |
| |
| Soluble in: | |
| alcohol | |
| paraffin oil | |
| water, 37.76 mg/L @ 25 °C (est) | |
| Insoluble in: | |
| water | |
| Stability: | |
| alcoholic fine fragrance, good | |
| alkalis | |
| antiperspirant, good | |
| deo stick, good | |
| detergent perborate, good | |
| fabric softener, good | |
| hard surface cleaner | |
| liquid detergent, good | |
| shampoo, good | |
| soap, good | |
| toiletry application, good | |