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Methyl isovalerate

Methyl isovalerate structure

Methyl isovalerate 

structure
  • CAS No:

    556-24-1

  • Formula:

    C6H12O2

  • Chemical Name:

    Methyl isovalerate

  • Synonyms:

    Butanoic acid,3-methyl-,methyl ester;Isovaleric acid,methyl ester;Methyl isovalerate;Methyl iso-valerate;Methyl isopentanoate;Methyl 3-methylbutanoate;Methyl 3-methylbutyrate;Isopentanoic acid methyl ester;3-Methylbutanoic acid methyl ester;3-Methyl-butyric acid methyl ester

  • Categories:

    Cosmetic Ingredient  >  Perfuming

Description

Methyl isovalerate has a strong, pungent, apple-like odor and a bitter flavor. This compound is also reported to have an herbaceous, fruity odor. clear slightly yellow liquid


Methyl isovalerate appears as a colorless liquid. Less dense than water and insoluble in water. Vapors heavier than air. May be slightly toxic by ingestion and inhalation. Used to make other chemicals.|colourless liquid/herbaceous, fruity odour


Methyl isovalerate appears as a colorless liquid. Less dense than water and insoluble in water. Vapors heavier than air. May be slightly toxic by ingestion and inhalation. Used to make other chemicals.|Methyl 3-methylbutanoate is a fatty acid ester.

Methyl isovalerate Basic Attributes

116.16

116.16

1699922

209-117-3

QPS4788198

2400

DTXSID5060300

2915900090

Characteristics

26.3

1.82

Methyl isovalerate appears as a colorless liquid. Less dense than water and insoluble in water. Vapors heavier than air. May be slightly toxic by ingestion and inhalation. Used to make other chemicals.

0.9436 g/cm3 @ Temp: 15 °C

-91°C (estimate)

116.5 °C

58 °F

1.396

H2O: insoluble

14.00 mmHg

Inhalation-Mouse LC50: 20.25 g/m3/2 hours

Flammable; spicy and irritating smoke is emitted from the fire

Highly flammable. Insoluble in water.

Esters, Sulfate Esters, Phosphate Esters, Thiophosphate Esters, and Borate Esters

Highly Flammable

METHYL ISOVALERATE is an ester. Esters react with acids to liberate heat along with alcohols and acids. Strong oxidizing acids may cause a vigorous reaction that is sufficiently exothermic to ignite the reaction products. Heat is also generated by the interaction of esters with caustic solutions. Flammable hydrogen is generated by mixing esters with alkali metals and hydrides.

Safety Information

II

3

UN 2400 3/PG 2

3

11

16

NY1510000

F

Treasury is ventilated, low temperature and dry; stored and transported separately from oxidant

P210

H225

Excerpt from ERG Guide 130 [Flammable Liquids (Water-Immiscible / Noxious)]: HIGHLY FLAMMABLE: Will be easily ignited by heat, sparks or flames. Vapors may form explosive mixtures with air. Vapors may travel to source of ignition and flash back. Most vapors are heavier than air. They will spread along ground and collect in low or confined areas (sewers, basements, tanks). Vapor explosion hazard indoors, outdoors or in sewers. Those substances designated with a (P) may polymerize explosively when heated or involved in a fire. Runoff to sewer may create fire or explosion hazard. Containers may explode when heated. Many liquids are lighter than water. (ERG, 2016)|Flammable - 3rd degree

|Warning|H226 (95.56%): Flammable liquid and vapor [Warning Flammable liquids]|P210, P233, P240, P241, P242, P243, P280, P303+P361+P353, P370+P378, P403+P235, and P501|Aggregated GHS information provided by 1644 companies from 5 notifications to the ECHA C&L Inventory.

Excerpt from ERG Guide 130 [Flammable Liquids (Water-Immiscible / Noxious)]: CAUTION: All these products have a very low flash point: Use of water spray when fighting fire may be inefficient. SMALL FIRE: Dry chemical, CO2, water spray or regular foam. LARGE FIRE: Water spray, fog or regular foam. Do not use straight streams. Move containers from fire area if you can do it without risk. FIRE INVOLVING TANKS OR CAR/TRAILER LOADS: Fight fire from maximum distance or use unmanned hose holders or monitor nozzles. Cool containers with flooding quantities of water until well after fire is out. Withdraw immediately in case of rising sound from venting safety devices or discoloration of tank. ALWAYS stay away from tanks engulfed in fire. For massive fire, use unmanned hose holders or monitor nozzles; if this is impossible, withdraw from area and let fire burn. (ERG, 2016)

Excerpt from ERG Guide 130 [Flammable Liquids (Water-Immiscible / Noxious)]: As an immediate precautionary measure, isolate spill or leak area for at least 50 meters (150 feet) in all directions. LARGE SPILL: Consider initial downwind evacuation for at least 300 meters (1000 feet). FIRE: If tank, rail car or tank truck is involved in a fire, ISOLATE for 800 meters (1/2 mile) in all directions; also, consider initial evacuation for 800 meters (1/2 mile) in all directions. (ERG, 2016)

Excerpt from ERG Guide 130 [Flammable Liquids (Water-Immiscible / Noxious)]: ELIMINATE all ignition sources (no smoking, flares, sparks or flames in immediate area). All equipment used when handling the product must be grounded. Do not touch or walk through spilled material. Stop leak if you can do it without risk. Prevent entry into waterways, sewers, basements or confined areas. A vapor-suppressing foam may be used to reduce vapors. Absorb or cover with dry earth, sand or other non-combustible material and transfer to containers. Use clean, non-sparking tools to collect absorbed material. LARGE SPILL: Dike far ahead of liquid spill for later disposal. Water spray may reduce vapor, but may not prevent ignition in closed spaces. (ERG, 2016)

Excerpt from ERG Guide 130 [Flammable Liquids (Water-Immiscible / Noxious)]: Wear positive pressure self-contained breathing apparatus (SCBA). Structural firefighters' protective clothing will only provide limited protection. (ERG, 2016)

Toxicity

moderately toxic

Drug Information

Excerpt from ERG Guide 130 [Flammable Liquids (Water-Immiscible / Noxious)]: May cause toxic effects if inhaled or absorbed through skin. Inhalation or contact with material may irritate or burn skin and eyes. Fire will produce irritating, corrosive and/or toxic gases. Vapors may cause dizziness or suffocation. Runoff from fire control or dilution water may cause pollution. (ERG, 2016)

Excerpt from ERG Guide 130 [Flammable Liquids (Water-Immiscible / Noxious)]: Ensure that medical personnel are aware of the material(s) involved and take precautions to protect themselves. Move victim to fresh air. Call 911 or emergency medical service. Give artificial respiration if victim is not breathing. Administer oxygen if breathing is difficult. Remove and isolate contaminated clothing and shoes. In case of contact with substance, immediately flush skin or eyes with running water for at least 20 minutes. Wash skin with soap and water. In case of burns, immediately cool affected skin for as long as possible with cold water. Do not remove clothing if adhering to skin. Keep victim calm and warm. Effects of exposure (inhalation, ingestion or skin contact) to substance may be delayed. (ERG, 2016)

Methyl isovalerate Use and Manufacturing

Methods of Manufacturing

It is formed by direct esterification of 2-methylbutanol and isovaleric acid.

Uses

spices. Mainly used to prepare fruit flavors.

Butanoic acid, 3-methyl-, methyl ester: ACTIVE

Food additives -> Flavoring Agents|Flavouring Agent -> FLAVOURING_AGENT; -> JECFA Functional Classes|Flavoring Agents -> JECFA Flavorings Index|Fatty Acyls [FA] -> Fatty esters [FA07] -> Wax monoesters [FA0701]|Fire Hazards -> Flammable - 3rd degree

Flavoring Agents|Flavouring Agent -> FLAVOURING_AGENT;

Computed Properties

Molecular Weight:116.16
XLogP3:1.8
Hydrogen Bond Acceptor Count:2
Rotatable Bond Count:3
Exact Mass:116.083729621
Monoisotopic Mass:116.083729621
Topological Polar Surface Area:26.3
Heavy Atom Count:8
Complexity:76.6
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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