METHYL 2-OCTYNOATE

METHYL 2-OCTYNOATE Basic information
Description 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;C8 to C9;Alphabetical Listings;Flavors and Fragrances;M-N;Carbonyl Compounds;Esters
Mol File:111-12-6.mol
METHYL 2-OCTYNOATE Structure
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 neat
color Clear Colourless
Odorat 1.00 % in dipropylene glycol. green leafy waxy violet cucumber
Odor Typegreen
JECFA Number1357
BRN 1756887
LogP3 at 20℃ and pH7
CAS DataBase Reference111-12-6(CAS DataBase Reference)
EPA Substance Registry System2-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 Yes
HS Code 29161900
MSDS Information
ProviderLanguage
SigmaAldrich English
ALFA English
METHYL 2-OCTYNOATE Usage And Synthesis
DescriptionMethyl 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.
ReferencesBarbieri, 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.
DescriptionMethyl 2-octynoate has an odor similar to violets on dilution, and if concentrated, a powerful and unpleasant odor. It has a wineberry flavor (muscatel). It may be prepared from heptaldehyde via heptyne and heptyne carboxylic acid; the acid is subsequently esterified.
Chemical PropertiesMethyl-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 PropertiesColorless liquid; strong violet-type odor. Sol-uble in most fixed oils and mineral oil; soluble infive parts of 70% alcohol. Combustible.
UsesPerfumery, flavoring.
UsesMethyl 2-octynoate may be used as a fragrance allergen standard for the quantification of the analyte in cosmetics using chromatography techniques.
PreparationFrom heptaldehyde via heptyne and heptyne carboxylic acid; the acid is subsequently
DefinitionChEBI: Methyl 2-octynoate is a fatty acid ester.
Aroma threshold valuesDetection: 25 ppb
Taste threshold valuesTaste characteristics at 15.0 ppm: green, vegetative, fatty, fruity, rindy, melon and cucumber with mushroom and dairy nuances
General DescriptionMethyl 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 nameFolione® (Givaudan).
Contact allergensThis 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 ProfileModerately toxic by ingestion and skin contact. A moderate skin and eye irritant. A combustible liquid. When heated to decomposition it emits acrid smoke and irritating fumes.
METHYL 2-OCTYNOATE Preparation Products And Raw materials
Raw materialsHeptaldehyde
2-Ethylhexyl acrylate Trichloroethylene AKOS 90720 2-UNDECYNOIC ACID ETHYL ESTER ETHYL 2-NONYNOATE METHYL 2-OCTYNOATE Octanoic acid 2-OCTYNE 2-OCTYNOIC ACID 2-OCTYNOIC ACID ISOAMYL ESTER 2-OCTYNOIC ACID CIS-3-HEXEN-1-YL ESTER 2-UNDECYNOIC ACID METHYL ESTER METHYL 2-NONYNOATE 2-NONYNOIC ACID CIS-3-HEXEN-1-YL ESTER Caprylic acid methyl ester ETHYL 2-OCTYNOATE

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