Methyl 2-octynate
Methyl 2-octynoate
CAS: 111-12-6;53073-28-2
Molecular Formula: C9H14O2
Methyl 2-octynate - Names and Identifiers
| Name | Methyl 2-octynoate |
| Synonyms | Folione methyl2-oct FEMA No. 2729 methyl2-octinate Methyl 2-octynate Methyl 2-octinate Methyl 2-octynoate Methyl oct-2-ynoate TIMTEC-BB SBB009081 Methyl heptine carbonate Methyl heptyne carbonate 2-OCTYNOIC ACID METHYL ESTER Vert de violette, artificial 2-Octynoic acid, methyl ester Methyl hept-1-yne-1-carboxylate Methyl pentylacetylenecarboxylate |
| CAS | 111-12-6 53073-28-2 |
| EINECS | 203-836-6 |
| InChI | InChI=1/C9H14O2/c1-3-4-5-6-7-8-9(10)11-2/h3-6H2,1-2H3 |
Methyl 2-octynate - Physico-chemical Properties
| Molecular Formula | C9H14O2 |
| Molar Mass | 154.21 |
| Density | 0.92g/mLat 25°C(lit.) |
| Boling Point | 217-220°C(lit.) |
| Flash Point | 192°F |
| JECFA Number | 1357 |
| Solubility | Chloroform (Slightly), Methanol (Slightly) |
| Vapor Presure | 10.6-13.9Pa at 20-25℃ |
| Appearance | neat |
| Color | Clear Colourless |
| BRN | 1756887 |
| Storage Condition | -20°C |
| Refractive Index | n20/D 1.446(lit.) |
| Physical and Chemical Properties | Colorless to yellowish liquid. It has an unpleasant odor and is diluted with a strong aroma of grass leaves, Violet and wine and berries. Boiling point 217 degrees C, flash point 89 degrees Celsius. Soluble in ethanol, most non-volatile oil and mineral oil, slightly soluble in propylene glycol, insoluble in water and glycerin. |
Methyl 2-octynate - Risk and Safety
| Hazard Symbols | Xn - Harmful |
| Risk Codes | R22 - Harmful if swallowed R38 - Irritating to the skin |
| Safety Description | S26 - In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. S36 - Wear suitable protective clothing. |
| WGK Germany | 2 |
| RTECS | RI2735000 |
| TSCA | Yes |
| HS Code | 29161900 |
Methyl 2-octynate - Reference Information
| FEMA | 2729 | METHYL 2-OCTYNOATE |
| LogP | 3 at 20℃ and pH7 |
| EPA chemical substance information | information provided by: ofmpeb.epa.gov (external link) |
| Application | methyl 2-octanoate is a 2-acetylenic acid ester compound, which is mainly used in high-grade Daily Chemical essence, food flavor can also be added. |
| preparation | 2-octanynoic acid methyl ester the preparation is as follows: Step 1: Synthesis of 2, 3-dibromononmethyl ester: add 0.64g(0.67mol) of methyl 2-nonenoate and ML of dichloromethane to a ML three-necked flask, and add 108g (mol) of bromine Dropwise at 0 °c, after completion of the dropwise addition, stirring was continued for 2 hours, and dichloromethane was recovered under reduced pressure to obtain an Intermediate 2, 3-dibromononmethyl ester. Step 2: The 2, 3-dibromo-nonanoic acid methyl ester obtained in step 1 was added to 1.41 of diethyl ether, and 56g (mol) of potassium hydroxide was slowly added at 30 ° C. Within 1 hour, continue to stir at this temperature for 5 hours, after the completion of the reaction, water is added to quench the reaction, liquid separation, organic phase recovery solvent can obtain crude product, after reduced pressure distillation can obtain the finished product 2-octanyl carboxylic acid methyl ester, yield 26%. |
| assay | as in the ester determination method (OT-18)-N. The amount of the sample was 1g. The equivalence factor (g) in the calculation is taken as 77.11. Or according to the gas chromatography (GT 10-4) with non polar column method. |
| toxicity | GRAS(FEMA). LD50 1530 mg/kg (rat, oral). |
| usage limit | FEMA(mg/kg): soft drinks 0.15; Cold drinks 0.30; Candy 1.4; Baked goods 1.4; pudding 1.7; Pectin 13~20; Jelly 0.23. Moderate limit (FDA § 172.515,2000). |
| Use | GB 2760-1996 specifies the permitted use of spices. Mainly used in the preparation of cucumber, banana, strawberry, peach, pear, mint, melon, milk, Berry and wine flavor. |
| production method | from heptanal by heptanal, octanoic acid, and then esterified. |
Last Update：2024-04-10 22:29:15
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