Introduction：Basic information about METHYL 2-OCTYNOATE CAS 111-12-6, including its chemical name, molecular formula, synonyms, physicochemical properties, and safety information, etc.
METHYL 2-OCTYNOATE Basic informationDescription References
| Product Name: | METHYL 2-OCTYNOATE |
| Synonyms: | TIMTEC-BB SBB009081;2-OCTYNOIC ACID METHYL ESTER;Methyl 2-octinate;Methyl 2-octynate;Methyl hept-1-yne-1-carboxylate;Methyl heptyne carbonate;methyl2-oct;methyl2-octinate |
| CAS: | 111-12-6 |
| MF: | C9H14O2 |
| MW: | 154.21 |
| EINECS: | 203-836-6 |
| Product Categories: | Acetylenes;Acetylenic Carboxylic Acids & Their Derivatives;Alphabetical Listings;Flavors and Fragrances;M-N;C8 to C9;Carbonyl Compounds;Esters |
| Mol File: | 111-12-6.mol |
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METHYL 2-OCTYNOATE Chemical Properties
| Boiling point | 217-220 °C(lit.) |
| density | 0.92 g/mL at 25 °C(lit.) |
| vapor pressure | 10.6-13.9Pa at 20-25℃ |
| refractive index | n20/D 1.446(lit.) |
| FEMA | 2729 | METHYL 2-OCTYNOATE |
| Fp | 192 °F |
| storage temp. | -20°C |
| solubility | Chloroform (Slightly), Methanol (Slightly) |
| form | Liquid |
| color | Clear Colourless |
| Odor | at 1.00 % in dipropylene glycol. green leafy waxy violet cucumber |
| Odor Type | green |
| biological source | synthetic |
| JECFA Number | 1357 |
| BRN | 1756887 |
| Major Application | flavors and fragrances |
| Cosmetics Ingredients Functions | PERFUMING |
| InChI | 1S/C9H14O2/c1-3-4-5-6-7-8-9(10)11-2/h3-6H2,1-2H3 |
| InChIKey | FRLZQXRXIKQFNS-UHFFFAOYSA-N |
| SMILES | CCCCCC#CC(=O)OC |
| LogP | 3 at 20℃ and pH7 |
| CAS DataBase Reference | 111-12-6(CAS DataBase Reference) |
| EPA Substance Registry System | 2-Octynoic acid, methyl ester (111-12-6) |
Safety Information
| Hazard Codes | Xn |
| Risk Statements | 22-38 |
| Safety Statements | 26-36 |
| WGK Germany | 2 |
| RTECS | RI2735000 |
| TSCA | TSCA listed |
| HS Code | 29161900 |
| Storage Class | 10 - Combustible liquids |
| Hazard Classifications | Aquatic Acute 1
Aquatic Chronic 3
Skin Sens. 1A |
METHYL 2-OCTYNOATE Usage And Synthesis
| Description | Methyl 2-octynoate (also known as methyl 2-caprylate) is a kind of fatty acid ester formed by the esterfication between methanol and 2-octynoate. It is a kind of useful flavor and fragrance agent. |
| References | Barbieri, Germana, et al. "Flavor compounds of dry-cured ham." Journal of Agricultural and Food Chemistry 40.12 (1992): 2389-2394.
Maga, Joseph A. "Egg and egg product flavor." Journal of Agricultural and Food Chemistry 30.1 (1982): 9-14. |
| Description | Methyl 2-octynoate has an odor similar to violets on dilution, andif concentrated, a powerful and unpleasant odor. It has a wineberryflavor (muscatel). It may be prepared from heptaldehyde viaheptyne and heptyne carboxylic acid; the acid is subsequentlyesterified. |
| Chemical Properties | Methyl-2-octynoate has an odor similar to violets on dilution. If concentrated, it has a powerful and unpleasant odor.This compound has a wine-berry flavor (muscatel). |
| Chemical Properties | Colorless liquid; strong violet-type odor. Sol-uble in most fixed oils and mineral oil; soluble infive parts of 70% alcohol. Combustible. |
| Uses | Perfumery, flavoring. |
| Uses | Methyl 2-octynoate may be used as a fragrance allergen standard for the quantification of the analyte in cosmetics using chromatography techniques. |
| Preparation | From heptaldehyde via heptyne and heptyne carboxylic acid; the acid is subsequently |
| Definition | ChEBI: Methyl 2-octynoate is a fatty acid ester. |
| Aroma threshold values | Detection: 25 ppb |
| Taste threshold values | Taste characteristics at 15.0 ppm: green, vegetative, fatty, fruity, rindy, melon and cucumber with mushroomand dairy nuances |
| General Description | Methyl 2-octynoate has been quantitated as suspected allergen in cosmetic products by headspace-programmed temperature vaporization-fast gas chromatography-quadrupole mass spectrometry. It participates in nickel-catalyzed carbocyclization of 2-iodoacetophenone to yield a 2,3-disubstituted indenol. |
| Trade name | Folione® (Givaudan). |
| Contact allergens | This perfumed molecule belongs to the list of 26 allergens that have to be indicated by name on the ingredients list of cosmetics in the EU |
| Safety Profile | Moderately toxic byingestion and skin contact. A moderate skinand eye irritant. A combustible liquid. Whenheated to decomposition it emits acridsmoke and irritating fumes. |
METHYL 2-OCTYNOATE Preparation Products And Raw materials
| Raw materials | Heptaldehyde |
