Heptyl acetate
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Heptyl acetate
structure -
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CAS No:
112-06-1
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Formula:
C9H18O2
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Chemical Name:
Heptyl acetate
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Synonyms:
Acetic acid,heptyl ester;Heptyl acetate;n-Heptyl acetate;1-Heptyl acetate;Heptyl alcohol,acetate;Heptyl ethanoate;NSC 3833;25360-20-7
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CAS No:
Description
Liquid
Heptyl acetate is a colorless liquid. (USCG, 1999)|Liquid|colourless liquid with a herbaceous, green, rose odour
Heptyl acetate is a colorless liquid. (USCG, 1999)|Heptyl acetate is a carboxylic ester.
Heptyl acetate Basic Attributes
158.24
158.24
203-932-8
6551B78I5U
3833
1993
DTXSID9047124
2915390090
Characteristics
26.3
3.37
Heptyl acetate is a colorless liquid. (USCG, 1999)
0.8857 g/cm3 @ Temp: 19 °C
-50.2 °C
193 °C
154 °F
1.418
soluble in alcohol, ether; insoluble in water
12 mm Hg ( 73 °C)
5.5 (vs air)
Oral-Rat LD50:> 5000 mg/kg
Combustible in case of fire, high temperature and strong oxidant; burning produces irritating smoke
No rapid reaction with air. No rapid reaction with water.
Esters, Sulfate Esters, Phosphate Esters, Thiophosphate Esters, and Borate Esters
HEPTYL ACETATE 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
1993
2
38
15
AH9901000
Complete packaging, light loading and unloading; warehouse ventilated, away from open flame, high temperature, and stored separately from oxidant
P264, P273, P280, P302+P352, P305+P351+P338, P321, P332+P313, P337+P313, P362, P391, P501
H315
Special Hazards of Combustion Products: When heated to decomposition, it emits acrid smoke and fumes. (USCG, 1999)
Not Classified
Fire Extinguishing Agents Not to Be Used: Water may be ineffective. Fire Extinguishing Agents: Alcohol foam, carbon dioxide, dry chemical, or water spray. (USCG, 1999)
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)
Excerpt from ERG Guide 128 [Flammable Liquids (Water-Immiscible)]: 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)
Self-contained breathing apparatus, rubber boots and rubber gloves. (USCG, 1999)
Drug Information
May be harmful by inhalation, ingestion or skin absorption. Irritating to eyes, skin, and mucous membrane. (USCG, 1999)
INHALATION: Call a physician. Remove victim to fresh air. If not breathing, give artificial respiration. If breathing is difficult, give oxygen. EYES: Flush with copious amounts of water for at least 15 minutes. SKIN: Wash skin with soap and water. (USCG, 1999)
Heptyl acetate Use and Manufacturing
It is obtained by reacting n-heptanol and acetyl chloride in ether solution with magnesium powder as a catalyst.
GB 2760-96 stipulates the allowable food flavors. Mainly used to prepare apricot, coconut, pear and pineapple flavors.
Acetic acid, heptyl ester: ACTIVE
Food additives -> Flavoring Agents|Flavoring Agents -> JECFA Flavorings Index|Fatty Acyls [FA] -> Fatty esters [FA07] -> Wax monoesters [FA0701]
Flavoring Agents
Computed Properties
Molecular Weight:158.24
XLogP3:2.9
Hydrogen Bond Acceptor Count:2
Rotatable Bond Count:7
Exact Mass:158.130679813
Monoisotopic Mass:158.130679813
Topological Polar Surface Area:26.3
Heavy Atom Count:11
Complexity:99.7
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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