Training data from https://doi.org/10.1039/C8SC04228D (2/10) · 10.1039/C8SC04228D
查看IDENTITY
结构与身份
- 标准SMILES
- CCCCOC=O
- InChIKey
- NMJJFJNHVMGPGM-UHFFFAOYSA-N
- 分子式
- C5H10O2
- 平均分子量
- 102.13 g/mol
- 单同位素质量
- 102.06807956
COMPUTED
结构计算性质
- XLogP
- 1.4
- 极性表面积
- 26.3 Ų
- 氢键供体
- 0
- 氢键受体
- 2
- 可旋转键
- 4
- 重原子
- 7
- 形式电荷
- 0
- 复杂度
- 43
PROPERTIES
实验与物化性质
LogP
1.32
Density
0.885 to 0.9108 (USCG, 1999)
Relative density (water = 1): 0.92
0.877-0.903
0.911 @25 °C
Solubility
7.56 mg/mL at 27 °C
Solubility in water, g/100ml at 27 °C: 0.75 (poor)
miscible with alcohol, ether, most organic solvents; slightly soluble inwater
(in ethanol)
Flash Point
64 °F (USCG, 1999)
18 °C c.c.
Boiling Point
224.6 °F at 760 mmHg (USCG, 1999)
106.10 °C. @ 760.00 mm Hg
106 °C
106.8 °C
106 °C @760 [mm Hg]
Melting Point
-130 °F (USCG, 1999)
-91.5 °C
-90 °C
-90 °C
Vapor Density
Relative vapor density (air = 1): 3.5
Vapor Pressure
28.9 [mmHg]
Vapor pressure, kPa at 20 °C: 2.9
40 [mm Hg] @31.6 °C
Refractive Index
1.380-1.400
Physical Description
N-butyl formate appears as a clear colorless liquid. Flash point 64 °F. Less dense than water. Vapors heavier than air.
Colorless liquid; [ICSC]
Liquid
COLOURLESS LIQUID WITH CHARACTERISTIC ODOUR.
colourless to pale yellow liquid with a fruity, plum-like odour
Kovats Retention Index
707;707;703;706;706;707;707;696;708;711;711;701;708;696;701
737;737;680;684;680;724;737;723.3
1010;996;1033;996;1020
Autoignition Temperature
612 °F (USCG, 1999)
265 °C
GHS
GHS分类
GHS Classification
Danger
H225: Highly Flammable liquid and vapor [Danger Flammable liquids];H319: Causes serious eye irritation [Warning Serious eye damage/eye irritation];H335: May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
P210, P233, P240, P241, P242, P243, P261, P264+P265, P271, P280, P303+P361+P353, P304+P340, P305+P351+P338, P319, P337+P317, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)
This chemical does not meet GHS hazard criteria for 0.7% (11 of 1599) of reports.
HAZARDS
危害信息
Regulatory Information
Chemical: Formic acid, butyl ester
Butyl formate: Does not have an individual approval but may be used under an appropriate group standard
The New Jersey Worker and Community Right to Know Act requires public and private employers to provide information about hazardous substances at their workplaces. (N.J.S.A. 34:5A-1 et. seq.)
Other Safety Information
IMAP assessments - Formic acid, butyl ester: Environment tier I assessment;IMAP assessments - Formic acid, butyl ester: Human health tier I assessment
DOT Label
Flammable Liquid
Fire Hazards
Special Hazards of Combustion Products: Irritating vapors and toxic gases, such as carbon dioxide and carbon monoxide, may be formed when involved in fire.;Behavior in Fire: Vapors can flow along surfaces to distant ignition source and flash back. (USCG, 1999)
· 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 the ground and collect in low or confined areas (sewers, basements, tanks, etc.).;· 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 will float on water.
Highly flammable. Vapour/air mixtures are explosive. Heating will cause rise in pressure with risk of bursting. Risk of fire and explosion on contact with strong oxidants.
Health Hazards
Exposure can cause irritation of eyes, nose and throat. High concentrations have a narcotic effect. (USCG, 1999)
· 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 asphyxiation, especially when in closed or confined areas.;· Runoff from fire control or dilution water may cause environmental contamination.
Hazards Summary
Readily forms explosive mixtures with air; An eye and respiratory tract irritant; May cause CNS effects; [ICSC] May cause smarting and reddening of skin if spilled and allowed to remain on clothes; High vapor concentrations may cause mild smarting of eyes and respiratory system and have a narcotic effect; [CHRIS] Acute inhalation of 10,418 ppm in humans causes eye irritation, muscle contraction or spasticity, and lung changes; [RTECS] Safe when used as a flavoring agent in food; [JECFA] An eye and respiratory tract irritant; [Alfa Aesar MSDS]
DOT ID and Guide
1128 129
Reactive Group
Esters, Sulfate Esters, Phosphate Esters, Thiophosphate Esters, and Borate Esters
EC Classification
Symbol: F, Xi; R: 11-36/37; S: (2)-9-16-24-33; Note: C
UN Classification
UN Hazard Class: 3; UN Pack Group: II
Reactivity Alerts
Highly Flammable
Reactivity Profile
N-BUTYL FORMATE 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. Can generate electrostatic charges [Handling Chemicals Safely 1980. p. 247].
SAFETY
安全与防护
Fire Fighting
Excerpt from ERG Guide 129 [Flammable Liquids (Water-Miscible / Noxious)]:;CAUTION: The majority of 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 alcohol-resistant foam. Do not use dry chemical extinguishers to control fires involving nitromethane (UN1261) or nitroethane (UN2842).;LARGE FIRE: Water spray, fog or alcohol-resistant foam. Avoid aiming straight or solid streams directly onto the product. If it can be done safely, move undamaged containers away from the area around the fire.;FIRE INVOLVING TANKS, RAIL TANK CARS OR HIGHWAY TANKS: Fight fire from maximum distance or use unmanned master stream devices 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 in direct contact with flames. For massive fire, use unmanned master stream devices or monitor nozzles; if this is impossible, withdraw from area and let fire burn. (ERG, 2024)
Use powder, alcohol-resistant foam, water spray, carbon dioxide. In case of fire: keep drums, etc., cool by spraying with water.
First Aid Measures
Fresh air, rest. Refer for medical attention.
Remove contaminated clothes. Rinse and then wash skin with water and soap.
First rinse with plenty of water for several minutes (remove contact lenses if easily possible), then refer for medical attention.
Rinse mouth. Do NOT induce vomiting. Refer for medical attention .
Accidental Release Measures
· CALL 911. Then call emergency response telephone number on shipping paper. If shipping paper not available or no answer, refer to appropriate telephone number listed on the inside back cover.;· Keep unauthorized personnel away.;· Stay upwind, uphill and/or upstream.;· Ventilate closed spaces before entering, but only if properly trained and equipped.
· ELIMINATE all ignition sources (no smoking, flares, sparks or flames) from 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.
First Aid
Get medical attention.;INHALATION: Remove to fresh air. If breathing has stopped, give artificial respiration. If breathing is difficult, give oxygen.;EYES: Flush with water for at least 15 min., lifting lids occasionally.;SKIN: Remove contaminated clothing and shoes. Wash with soap and water. (USCG, 1999)
General First Aid:;· Call 911 or emergency medical service.;· Ensure that medical personnel are aware of the material(s) involved, take precautions to protect themselves and avoid contamination.;· Move victim to fresh air if it can be done safely.;· Administer oxygen if breathing is difficult.;· If victim is not breathing:;-- DO NOT perform mouth-to-mouth resuscitation; the victim may have ingested or inhaled the substance.;-- If equipped and pulse detected, wash face and mouth, then give artificial respiration using a proper respiratory medical device (bag-valve mask, pocket mask equipped with a one-way valve or other device).;-- If no pulse detected or no respiratory medical device available, provide continuous compressions. Conduct a pulse check every two minutes or monitor for any signs of spontaneous respirations.;· Remove and isolate contaminated clothing and shoes.;· For minor skin contact, avoid spreading material on unaffected skin.;· In case of contact with substance, remove immediately by flushing skin or eyes with running water for at least 20 minutes.;· For severe burns, immediate medical attention is required.;· Effects of exposure (inhalation, ingestion, or skin contact) to substance may be delayed.;· Keep victim calm and warm.;· Keep victim under observation.;· For further assistance, contact your local Poison Control Center.;· Note: Basic Life Support (BLS) and Advanced Life Support (ALS) should be done by trained professionals.;Specific First Aid:;· Wash skin with soap and water.
Safe Storage
Fireproof. Separated from strong oxidants.
Exposure Control and Personal Protection
· Wear positive pressure self-contained breathing apparatus (SCBA).;· Structural firefighters' protective clothing provides thermal protection but only limited chemical protection.
Nonfire Spill Response
Excerpt from ERG Guide 129 [Flammable Liquids (Water-Miscible / Noxious)]:;ELIMINATE all ignition sources (no smoking, flares, sparks or flames) from 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, 2024)
Spillage Disposal
Remove all ignition sources. Evacuate danger area! Consult an expert! Personal protection: filter respirator for organic gases and vapours adapted to the airborne concentration of the substance. Ventilation. Collect leaking liquid in sealable containers. Absorb remaining liquid in sand or inert absorbent. Then store and dispose of according to local regulations.
Isolation and Evacuation
Excerpt from ERG Guide 129 [Flammable Liquids (Water-Miscible / Noxious)]:;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 tank car or highway tank 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, 2024)
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 tank car or highway tank 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.
Eye Prevention
Wear safety goggles.
Fire Prevention
NO open flames, NO sparks and NO smoking. Closed system, ventilation, explosion-proof electrical equipment and lighting. Do NOT use compressed air for filling, discharging, or handling. Prevent build-up of electrostatic charges (e.g., by grounding).
Inhalation Risk
No indication can be given about the rate at which a harmful concentration of this substance in the air is reached on evaporation at 20 °C.
TOXICITY
毒理信息
Adverse Effects
Neurotoxin - Acute solvent syndrome
Exposure Routes
The substance can be absorbed into the body by inhalation and by ingestion.
Signs and Symptoms
Cough. Shortness of breath. Headache. Drowsiness.
Redness.
Redness. Pain.
Sore throat. Further see Inhalation.
Toxicity Data
LCLo (cat) = 10,418 ppm/70min
REGULATORY
法规信息
Regulatory Information
Chemical: Formic acid, butyl ester
Butyl formate: Does not have an individual approval but may be used under an appropriate group standard
The New Jersey Worker and Community Right to Know Act requires public and private employers to provide information about hazardous substances at their workplaces. (N.J.S.A. 34:5A-1 et. seq.)
PHARMACOLOGY
药理信息
Cellular Locations
Cytoplasm;Extracellular
USES
用途与制造
Uses
Used as flavoring agent or adjuvant; [FDA]
Use Classification
Fragrance Ingredients
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
General Manufacturing Information
Formic acid, butyl ester: ACTIVE
ALIASES
名称与别名
REACTIONS
参与反应
Training data from https://doi.org/10.1039/C8SC04228D (2/10) · 10.1039/C8SC04228D
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