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| 2-[(Z)-hex-3-enoxy]acetaldehyde (Click)
IUPAC Name: 2-[(Z)-hex-3-enoxy]acetaldehyde
Std.InChI: InChI=1S/C8H14O2/c1-2-3-4-5-7-10-8-6-9/h3-4,6H,2,5,7-8H2,1H3/b4-3+
InChI: InChI=1/C8H14O2/c1-2-3-4-5-7-10-8-6-9/h3-4,6H,2,5,7-8H2,1H3/b4-3+
Std.InChIKey: WNAJHTHKGZCCGS-ONEGZZNKSA-N
InChIKey: WNAJHTHKGZCCGS-ONEGZZNKBG
SMILES: CC/C=C/CCOCC=O
| |
| CAS Number: | 68133-72-2 |
| ECHA EC Number: | 268-699-7 |
| XlogP3-AA: | 1.40 (est) |
| Molecular Weight: | 142.19798000 |
| Formula: | C8 H14 O2 |
| 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 |
| Pubchem Patents: | Search |
Physical Properties:
| Appearance: | colorless clear liquid (est) |
| Assay: | 96.00 to 100.00 % sum of isomers |
| Food Chemicals Codex Listed: | No |
| Specific Gravity: | 0.91000 to 0.93000 @ 25.00 °C. |
| Pounds per Gallon - (est).: | 7.572 to 7.739 |
| Refractive Index: | 1.43600 to 1.44600 @ 20.00 °C. |
| Boiling Point: | 75.00 °C. @ 20.00 mm Hg |
| Vapor Pressure: | 0.924000 mm/Hg @ 25.00 °C. (est) |
| Vapor Density: | >1 ( Air = 1 ) |
| Flash Point: | 170.00 °F. TCC ( 76.67 °C. ) |
| logP (o/w): | 1.197 (est) |
Organoleptic Properties:
| Odor Type: | green |
| Odor Strength: | medium , recommend smelling in a 10.00 % solution or less |
| Odor Description: at 10.00 % in dipropylene glycol. | fresh watery ozone green waxy citrus aldehydic Luebke, William tgsc, (1989) |
| Odor sample from: | Bedoukian Research, Inc. |
| Substantivity: | 216 Hour(s) |
Cosmetic Information:
| CosIng: | cosmetic data |
| Cosmetic Uses: |
perfuming agents |
Suppliers:
| CG Herbals |
| cis-3-Hexenyl Oxy Acetaldehyde |
| Flowersynth |
| CIS-3-HEXENYL OXY ACETALDEHYDE
Odor: FRESH OZONE NATURAL GREEN,CITRUS |
Safety Information:
| 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 4100 mg/kg Food and Cosmetics Toxicology. Vol. 17, Pg. 801, 1979. | |||
| Dermal Toxicity: | |||
|
skin-rabbit LD50 2350 mg/kg Food and Cosmetics Toxicology. Vol. 17, Pg. 801, 1979. | |||
| Inhalation Toxicity: | |||
| Not determined | |||
Safety in Use Information:
| Category: | fragrance agents | ||
| Recommendation for (Z)-3-hexen-1-yl oxyacetaldehyde usage levels up to: | |||
| 4.0000 % in the fragrance concentrate. | |||
| Recommendation for (Z)-3-hexen-1-yl oxyacetaldehyde flavor usage levels up to: | |||
| not for flavor use. | |||
Safety References:
| EPI System: | View |
| Chemicalize.org: | Calculate predicted properties |
| EPA Substance Registry Services (TSCA): | 68133-72-2 |
| EPA ACToR: | Toxicology Data |
| National Institute of Allergy and Infectious Diseases: | Data |
| WGK Germany: | 3 |
| 2-[(Z)-hex-3-enoxy]acetaldehyde | |
| Chemidplus: | 0068133722 |
References:
| 2-[(Z)-hex-3-enoxy]acetaldehyde | |
| NIST Chemistry WebBook: | Search Inchi |
| Canada Domestic Sub. List: | 68133-72-2 |
| Pubchem (cid): | 6437471 |
| Pubchem (sid): | 135065864 |
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 |
| ChemSpider: | View |
Potential Blenders and core components note
Potential Uses:
| aldehydic | FR | |
| citrus | FR | |
| cucumber | FR | |
| floral | FR | |
| fresh & clean | FR | |
| green | FR | |
| herbal | FR | |
| ozone |
Natural Occurrence in: note
| not found in nature |
Synonyms:
| acetaldehyde, ((3Z)-3-hexenyloxy)- | |||
| acetaldehyde, (3-hexenyloxy)-, (Z)- | |||
| 2-[(Z)- | hex-3-enoxy]acetaldehyde | ||
| (Z)-(3- | hexen-1-yl oxy) acetaldehyde | ||
| (Z)-3- | hexen-1-yl oxyacetaldehyde | ||
| cis-3- | hexen-1-yl oxyacetaldehyde | ||
| cis-3- | hexenyl oxy acetaldehyde | ||
| (Z)-3- | hexenyl oxyacetaldehyde | ||
| cis- | hexenyl oxyacetaldehyde | ||
| cis-3- | hexenyl oxyacetaldehyde | ||
| (Z)-(3- | hexenyloxy)acetaldehyde | ||
| cis-3- | hexenyloxyacetaldehyde |
click on the picture(s) below to interact with the 3D model | |
| |
| Soluble in: | |
| alcohol | |
| water, 6248 mg/L @ 25 °C (est) | |
| Insoluble in: | |
| water | |