Methyl hexanoate
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Methyl hexanoate
structure -
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CAS No:
106-70-7
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Formula:
C7H14O2
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Chemical Name:
Methyl hexanoate
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Synonyms:
Hexanoic acid,methyl ester;Methyl caproate;Methyl hexanoate;Methyl hexoate;Methyl n-hexanoate;Methyl capronate;NSC 5023;Pastell M 6;Caproic acid methyl ester;Agnique 610G
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CAS No:
Description
Liquid
Methyl caproate is a clear colorless liquid. (NTP, 1992)|Liquid|Colourless to pale yellow liquid; Pineapple, ethereal aroma
Methyl caproate is a clear colorless liquid. (NTP, 1992)|Methyl hexanoate is a fatty acid methyl ester derived from hexanoic (caproic acid). It has a role as a plant metabolite and a flavouring agent. It is a fatty acid methyl ester and a hexanoate ester.
Methyl hexanoate Basic Attributes
130.18
130.18
1744683
203-425-1
246364VPJS
5023
1993
DTXSID0047616
29159080
Characteristics
26.3
2.30
Liquid
0.8858 g/cm3 @ Temp: 20 °C
-71 °C
149.5 °C
113 °F
1.406
chloroform: soluble 100mg/mL, clear
−20°C
1 mm Hg at 41° F ; 5 mm Hg at 86° F; 100 mm Hg at 196.5° F (NTP, 1992)
Oral-rat LD50: 5000mg/kg; inhalation-mouse LD50: 14 g/m3/2 hours
In case of fire, high temperature, oxidant is more flammable; burning produces irritating smoke
3.67e-04 atm-m3/mole
Insoluble in water.
Esters, Sulfate Esters, Phosphate Esters, Thiophosphate Esters, and Borate Esters
Highly Flammable
METHYL CAPROATE 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. This compound reacts with strong oxidizing agents and strong bases. (NTP, 1992)
Safety Information
III
3
UN 3272 3/PG 3
1
10
43-16-36/37/39-7
MO8401400
Treasury is ventilated, low temperature and dry; stored separately from oxidant
Stable. Flammable. Incompatible with strong oxidizing agents, strong bases.
P210-P370 + P378
H226
This chemical is combustible. (NTP, 1992)
|Warning|H226 (99.94%): 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 1782 companies from 7 notifications to the ECHA C&L Inventory.
Fires involving this material can be controlled with a dry chemical, carbon dioxide or Halon extinguisher. (NTP, 1992)
Excerpt from ERG Guide 128 [Flammable Liquids (Water-Immiscible)]: 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)
SMALL SPILLS AND LEAKAGE: If you spill this chemical, FIRST REMOVE ALL SOURCES OF IGNITION. Then, use absorbent paper to pick up all liquid spill material. Your contaminated clothing and absorbent paper should be sealed in a vapor-tight plastic bag for eventual disposal. Solvent wash all contaminated surfaces with 60-70% ethanol followed by washing with a soap and water solution. Do not reenter the contaminated area until the Safety Officer (or other responsible person) has verified that the area has been properly cleaned. STORAGE PRECAUTIONS: You should store this chemical under refrigerated temperatures, and keep it away from oxidizing materials. STORE AWAY FROM SOURCES OF IGNITION. (NTP, 1992)
MINIMUM PROTECTIVE CLOTHING: If Tyvek-type disposable protective clothing is not worn during handling of this chemical, wear disposable Tyvek-type sleeves taped to your gloves. RECOMMENDED RESPIRATOR: Where the neat test chemical is weighed and diluted, wear a NIOSH-approved half face respirator equipped with an organic vapor/acid gas cartridge (specific for organic vapors, HCl, acid gas and SO2) with a dust/mist filter. Splash proof safety goggles should be worn while handling this chemical. Alternatively, a full face respirator, equipped as above, may be used to provide simultaneous eye and respiratory protection. (NTP, 1992)
Drug Information
SYMPTOMS: This compound causes burns and may cause irritation. ACUTE/CHRONIC HAZARDS: When heated to decomposition this compound emits toxic fumes. This compound may cause burns. (NTP, 1992)
EYES: First check the victim for contact lenses and remove if present. Flush victim's eyes with water or normal saline solution for 20 to 30 minutes while simultaneously calling a hospital or poison control center. Do not put any ointments, oils, or medication in the victim's eyes without specific instructions from a physician. IMMEDIATELY transport the victim after flushing eyes to a hospital even if no symptoms (such as redness or irritation) develop. SKIN: IMMEDIATELY flood affected skin with water while removing and isolating all contaminated clothing. Gently wash all affected skin areas thoroughly with soap and water. IMMEDIATELY call a hospital or poison control center even if no symptoms (such as redness or irritation) develop. IMMEDIATELY transport the victim to a hospital for treatment after washing the affected areas. INHALATION: IMMEDIATELY leave the contaminated area; take deep breaths of fresh air. If symptoms (such as wheezing, coughing, shortness of breath, or burning in the mouth, throat, or chest) develop, call a physician and be prepared to transport the victim to a hospital. Provide proper respiratory protection to rescuers entering an unknown atmosphere. Whenever possible, Self-Contained Breathing Apparatus (SCBA) should be used; if not available, use a level of protection greater than or equal to that advised under Protective Clothing. INGESTION: DO NOT INDUCE VOMITING. Corrosive chemicals will destroy the membranes of the mouth, throat, and esophagus and, in addition, have a high risk of being aspirated into the victim's lungs during vomiting which increases the medical problems. If the victim is conscious and not convulsing, give 1 or 2 glasses of water to dilute the chemical and IMMEDIATELY call a hospital or poison control center. IMMEDIATELY transport the victim to a hospital. If the victim is convulsing or unconscious, do not give anything by mouth, ensure that the victim's airway is open and lay the victim on his/her side with the head lower than the body. DO NOT INDUCE VOMITING. Transport the victim IMMEDIATELY to a hospital. (NTP, 1992)
hexanoic acid methyl ester
Methyl hexanoate Use and Manufacturing
It is formed by esterification of methanol and caproic acid in the presence of concentrated sulfuric acid at 130-140°C. It is obtained by alcoholysis of coconut oil.
Gas chromatography analysis standard. Organic Synthesis. Intermediate for detergents, emulsifiers, wetting agents, etc.
Personal care products
All other chemical product and preparation manufacturing|Hexanoic acid, 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]|Cosmetics -> Emollient; Skin conditioning
Flavoring Agents|Flavouring Agent -> FLAVOURING_AGENT;
Computed Properties
Molecular Weight:130.18
XLogP3:2.5
Hydrogen Bond Acceptor Count:2
Rotatable Bond Count:5
Exact Mass:130.099379685
Monoisotopic Mass:130.099379685
Topological Polar Surface Area:26.3
Heavy Atom Count:9
Complexity:79
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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