Butyl Formate 分子结构式
HCID11614

Butyl Formate

C5H10O2102.13 g/molCAS 592-84-7

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

已同步
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

来源:PubChem
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

来源:PubChem
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

来源:PubChem
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

来源:PubChem
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

来源:PubChem
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

来源:PubChem
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

来源:PubChem
Cellular Locations

Cytoplasm;Extracellular

USES

用途与制造

来源:PubChem
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

共 60 条
BUTYL FORMATEn-Butyl formateFormic acid, butyl estern-Butyl methanoateFEMA No. 2196Butylester kyseliny mravenciUNII-0Y9MZ7VM9PNSC 6969Butylester kyseliny mravenci [Czech]EINECS 209-772-5HCOO(CH2)3CH30Y9MZ7VM9PUN1128BRN 1742108AI3-25265FEMA 2916NSC-6969BUTYL FORMATE [FHFI]DTXSID2060468CHEBI:88514

REACTIONS

参与反应

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HRID 230120 反应方程式

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HRID 271355 反应方程式

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HRID 492086 反应方程式

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HRID 826517 反应方程式

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HRID 832907 反应方程式

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