ブチルエーテル

Butyl ether

HCID 8909CAS 142-96-1

基本情報

標準SMILES
CCCCOCCCC
InChIKey
DURPTKYDGMDSBL-UHFFFAOYSA-N
分子式
C8H18O
平均分子量
130.23 g/mol
単同位体質量
130.1357652

概要

N-butyl ether appears as a clear colorless liquid with an ethereal odor. Flash point below 141 °F. Less dense than water and insoluble in water. Vapors heavier than air. Irritates the eyes, nose, throat, and respiratory tract.

名称と識別子

優先名称
Butyl ether
IUPAC
1-butoxybutane
現地名
ブチルエーテル
英語名
Dibutyl ether
分子式
C8H18O
分子量
130.23

名称と別名

Butyl etherDIBUTYL ETHERDi-n-butyl ether142-96-1n-Butyl etherButane, 1,1'-oxybis-Dibutyl oxideButyl oxideEther butylique1,1'-Oxybis(butane)n-Dibutyl ether1,1'-Oxybisbutane
名称をさらに表示
ブチルエーテルジ-n-ブチルエーテル1,1'-オキシビスブタンn-ブチルエーテル1-ブトキシブタンジブチルエーテル1,1'-オキシビス[ブタン]酸化ブチルジブチルオキシドジブチルエテルジ‐N‐ブチルエーテルジブチルエーテル PURISS. P.A.,LOW IN AROMATIC COMPOUNDS,≥99.5% (GC)ジブチルエーテル REAGENTPLUS,≥99%ジ-ブチルエーテルブチルエーテルジブチルエーテル (STABILISED WITH BHT)ジブチルエーテル STANDARDn - ブチルエーテルジブチルエーテル Standard, 5.0 mg/mL in MeOH1-ブトキシブタン(脱水)n-ブチルエーテル(脱水)NBESpecifications
DTXSID1022007PBM2R52P5GNSC-8459DTXCID002007RefChem:132936205-575-31-Butoxybutanedi-n-butylether

データベース識別子

CAS
142-96-1
PubChem CID
8909
DTXSID
DTXSID1022007
ChEMBL
CHEMBL48132
UNII
PBM2R52P5G
EC Number
205-575-3
Nikkaji
J5.816E

物性

構造計算による物性

XLogP
3.2
極性表面積
9.2 Ų
水素結合供与体数
0
水素結合受容体数
1
回転可能結合数
6
重原子数
9

実験および物理化学的性質

Chemical ClassesFlammable agents - 3rd degree
SolventsSolvents -> Ethers (<C12)
SpringerMaterials PropertiesActivity
LogP · 2 件

log Kow= 3.21

3.21

OdorMild, ethereal odor
Density · 6 件

0.767 at 68 °F (USCG, 1999) - Less dense than water; will float

0.7684 at 20 °C/4 °C

% In saturated air: 0.9 at 25 °C, 760 mm Hg; density of saturated air: 1.1 at 25 °C, 760 mm hg (air= 1)

Density (at 20 °C): 0.8 g/cm³

Relative density of the vapour/air-mixture at 20 °C (air = 1): 1.0

0.7689 @25 °C

物理化学的性質

融点
-98 °C · -98 °C (lit.)
沸点
142 · 142-143 °C (lit.)
比重(密度)
0.764 g/mL · 0.764 g/mL at 25 °C (lit.)
蒸気密度
4.48 · 4.48 (vs air)
蒸気圧
4.8 mm · 4.8 mm Hg ( 20 °C)
屈折率
20 · n20/D 1.399(lit.)

安全と法規制

GHS分類

GHS Classification · 6 件

Warning

H226: Flammable liquid and vapor [Warning Flammable liquids]

P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P271, P273, P280, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)

Warning

H226 (99.9%): Flammable liquid and vapor [Warning Flammable liquids]

P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P271, P273, P280, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)

危険有害性情報

Regulatory Information · 5 件

Chemical: Butane, 1,1'-oxybis-

Butane, 1,1'-oxybis- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Butane, 1,1'-oxybis- are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)

Status: Active Update: 16-11-2021 https://echa.europa.eu/registration-dossier/-/registered-dossier/11808

Butane, 1,1'-oxybis-: HSNO Approval: HSR001076 Approved with controls

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.)

DOT LabelFlammable Liquid
Fire Hazards · 2 件

Behavior in Fire: Vapor is heavier than air and may travel a considerable distance to a source of ignition and flash back. (USCG, 1999)

Flammable. Above 25 °C explosive vapour/air mixtures may be formed.

Fire PotentialONLY ELECTRICAL EQUIPMENT OF EXPLOSION-PROOF TYPE (GROUP C CLASSIFICATION) IS PERMITTED TO BE OPERATED IN ETHER AREAS. ETHER SHOULD NOT BE STORED NEAR POWERFUL OXIDIZERS OR IN AREAS OF HIGH FIRE HAZARD. /ETHERS/
Health HazardsInhalation causes irritation of nose and throat. Liquid irritates eyes and may irritate skin on prolonged contact. Ingestion causes irritation of mouth and stomach. (USCG, 1999)
Hazards Summary · 1 件

May form explosive peroxides; [Hawley] A skin, eye, and respiratory tract irritant; May have effects on CNS and liver; Defats the skin; [ICSC] A skin and eye irritant; [eChemPortal: ERMA] An irritant; Effects in high-dose animal studies include general anesthesia and fatty liver degeneration; [MSDSonline]

安全と保護具

Fire Fighting · 2 件

Excerpt from ERG Guide 128 [Flammable Liquids (Water-Immiscible)]:

Use foam, powder, carbon dioxide. In case of fire: keep drums, etc., cool by spraying with water.

First Aid Measures · 4 件

Fresh air, rest. Refer for medical attention.

First rinse with plenty of water for at least 15 minutes, then remove contaminated clothes and rinse again.

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 .

First Aid · 1 件

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.

Safe StorageFireproof. Provision to contain effluent from fire extinguishing. Separated from incompatible materials. See Chemical Dangers. Cool. Keep in the dark. Store only if stabilized. Store in an area without drain or sewer access.
Fire Fighting Procedures · 3 件

Use dry chemical, foam, carbon dioxide or water spray. Water may be ineffective. Use water spray to keep fire-exposed containers cool.

Eliminate all ignition sources. Stop or control the leak, if this can be done without undue risk. Use appropriate foam to blanket release and suppress vapors. Absorb in noncombustible material for proper disposal.

If material on fire or involved in fire: Do not extinguish fire unless flow can be stopped. Use water in flooding quantities as fog. Solid streams of water may spread fire. Cool all affected containers with flooding quantities of water. Apply water from as far a distance as possible. Use foam, dry chemical, or carbon dioxide.

Storage Conditions · 2 件

/DUE TO FIRE HAZARD, ETHERS/ ... SHOULD BE KEPT COOL & CONTAINERS ELECTRICALLY GROUNDED TO AVOID SPARKS ... . /ETHERS/

Store in a cool, dry, well-ventilated location. Store away from heat, oxidizing materials, sunlight, and acids.

毒性情報

Ecotoxicity Values · 5 件

LC50 Cyprinodon variegatus (Sheepshead minnows, juvenile 14-28 days old) above 430 ppm/24, 48, 72 and 96 hr, seawater at 25-31 °C, static bioassay

LC50 Pimephales promelas (fathead minnow) 32.5 mg/L 96 hr flow-through bioassay, wt 0.12 g, water hardness 45.5 mg/L CaCO3, temp: 25 + or - 1 °C, pH 7.5, dissolved oxygen greater than 60% of saturation

LC50 Pimephales promelas (fathead minnow) 52 mg/L for 96 hr /Conditions of bioassay not speicifed/

EC50; Species: Daphnia magna (Water flea); Conditions: freshwater, static, pH 8.0; Concentration: 150 mg/L for 24 hr; Effect: behavior, equilibrium

For more Ecotoxicity Values (Complete) data for DIBUTYL ETHER (6 total), please visit the HSDB record page.

Environmental Fate · 3 件

TERRESTRIAL FATE: Based on a classification scheme(1), an estimated Koc value of 51(SRC), determined from a structure estimation method(2), indicates that dibutyl ether is expected to have high mobility in soil(SRC). Volatilization of dibutyl ether from moist soil surfaces may be important(SRC) given a Henry's Law constant of 6.0X10-3 atm-cu m/mole(3). Volatilization of dibutyl ether from dry soil surfaces is expected(SRC) based upon an extrapolated vapor pressure of 6.0 mm Hg at 25 °C(4). Biodegradation of dibutyl ether in soil is expected to be a slow process(SRC), based upon its slow biodegradation in aqueous screening studies(5,6).

AQUATIC FATE: Based on a classification scheme(1), an estimated Koc value of 51(SRC), determined from a structure estimation method(2), indicates that dibutyl ether is not expected to adsorb to suspended solids and sediment in water(SRC). Dibutyl ether is expected to volatilize from water surfaces(3) based on a Henry's Law constant of 6.0X10-3 atm-cu m/mole(4). Using this Henry's Law constant and an estimation method(3), volatilization half-lives for a model river and model lake are 3.5 hours and 4.6 days, respectively(SRC). According to a classification scheme(5), BCFs ranging from 30 to 114 measured in carp(6), suggest that bioconcentration in aquatic organisms is moderate to high(SRC). Biodegradation of dibutyl ether in water is expected to be a slow process(SRC), based upon its slow biodegradation in aqueous screening studies(6,7).

ATMOSPHERIC FATE: According to a model of gas/particle partitioning of semivolatile organic compounds in the atmosphere(1), dibutyl ether, which has an extrapolated vapor pressure of 6.0 mm Hg at 25 °C(2), is expected to exist solely as a vapor in the ambient atmosphere. Vapor-phase dibutyl ether is degraded in the atmosphere by reaction with photochemically-produced hydroxyl radicals(SRC); the half-life for this reaction in air is estimated to be 13 hours(SRC) calculated from its rate constant of 2.88X10-11 cu cm/molecule-sec at 25 °C(3). Direct photolysis is not expected to be an important removal process since aliphatic ethers do not absorb light in the environmental spectrum(4).

Adverse EffectsNeurotoxin - Acute solvent syndrome
Exposure RoutesThe substance can be absorbed into the body by inhalation of its vapour.
Signs and Symptoms · 4 件

Cough. Sore throat.

Dry skin.

Redness. Pain.

Burning sensation. Nausea. Sore throat.

Effluent Concentrations · 1 件

Dibutyl ether has been detected in 1 out of 63 samples of industrial effluents collected from a wide variety of industries across the U.S. at a concn of <10 ug/L (dates not reported)(1). Dibutyl ether was tentatively identified, but not quantified, in an advanced waste treatment concentrate from Lake Tahoe, CA, sampled in Oct 1974(2). Dibutyl ether was detected at concn of 5.6 and 0.2 ug/L in 2 of 7 sites sampled in Feb 1979 for standing water and impoundments which were discharged into Wilson Creek from a hazardous waste dump site called "Valley of the Drums" in Bullitt County, KY(3).

安全データ

wgk
2
tsca
TSCA listed
rtecs
EK5425000
ridadr
UN 1149 (DIBUTYL ETHERS)
毒性
LD50 orally in rats: 7.4 g/kg (Smyth)
hs_code
29091990

化学と産業

用途と製造

Uses · 6 件

Used as solvent (hydrocarbons, resins, fats, oils, organic acids, alkaloids, esters, and gums), extracting agent , intermediate, reaction medium, and in plutonium separation processes; [HSDB]

Solvent for hydrocarbons, fatty materials; extracting agent, used especially for separating metals, solvent purification, organic synthesis (reaction medium).

Solvent ... for esters, gums, hydrocarbons, alkaloids, oils, org acids, & resins

Has limited use as a solvent in the preparation of Grignard reagents.

Proposed as high-cetane diesel additive

For more Uses (Complete) data for DIBUTYL ETHER (7 total), please visit the HSDB record page.

U.S. Production · 3 件

2023: 1,000,000 - <5,000,000 lb

Butane, 1,1'-oxybis- is listed as a High Production Volume (HPV) chemical (65FR81686). Chemicals listed as HPV were produced in or imported into the U.S. in >1 million pounds in 1990 and/or 1994. The HPV list is based on the 1990 Inventory Update Rule. (IUR) (40 CFR part 710 subpart B; 51FR21438).

Production volumes for non-confidential chemicals reported under the Inventory Update Rule. [Table#1011]

Industry UsesIntermediate
Methods of Manufacturing · 4 件

AVAILABLE AS A BY-PRODUCT IN MFR OF BUTYL ESTERS.

Hydrolysis of butyl bromide at 130-180 °C and 350-700 kPa.

n-Butyl ether is prepared by the dehydration of n-butyl alcohol by sulphuric acid or by catalytic dehydration over ferric chloride, copper sulfate, silica or alumina at high temperatures.

Di-n-butyl ether is produced by dehydrating 1-butanol with sulfuric acid. It is also obtained as a byproduct during the synthesis of the butyl esters of higher acids; it occurs in the recovered alcohol and can be obtained by extractive distillation with water, drying, and rectification.

Formulations/PreparationsGrade: Technical, spectrophotometric
Household ProductsInformation on 1 consumer products that contain Dibutyl ether in the following categories is provided:
応用分野 · 5 件

用途有機合成反応用溶媒、抽出溶媒

用途有機合成反応用溶剤、有機酸

説明Butyl ether (dibutyl ether) is a colorless, stable liquid, with a mild ether-like odor. It is immiscible with water, with a specific gravity of 0.8, which is lighter than water. Butyl ether is a moderate fire risk and will form explosive peroxides on aging. Flammable range is 1.5%–7.6% in air, with a boiling point of 286°F (141°C) and a flash point of 77°F (25°C). Ignition temperature is 382°F (194°C), and the vapor density is 4.5, which is heavier than air. In addition to flammability, butyl ether is toxic on prolonged inhalation. The four-digit UN identification number is 1149. The NFPA 704 designation is health 2, flammability 3, and reactivity 1. The primary use is as a solvent.

使用Di-n-butyl ether is used as a solvent for Grignard, Witting and alkyl lithium reactions. It is also used as a solvent for oils and fats and some natural and synthetic resins. It is considered as a replacement for terathydofuran in organic synthesis due to its less water and peroxide and high boiling point. In the pharmaceutical industry, it is used in the manufacturing process of active pharmaceutical ingredient such as procarbazine and cefaclor. In addition to this, it is used as an important solvent for the application of the coating.

一般的な説明Di-n-butyl ether is a clear colorless liquid with an ethereal odor. Flash point below 141°F. Less dense than water and insoluble in water. Vapors heavier than air. Irritates the eyes, nose, throat, and respiratory tract.

調製方法 · 1 件

純化方法Peroxides (detected by the liberation of iodine from weakly acid HCl solutions of 2% KI) can be removed by shaking 1L of ether with 5-10mL of a solution comprising of 6.0g of ferrous sulfate and 6mL conc H2SO4 and 110mL of water, with aqueous Na2SO3, or with acidified NaI, water, then aqueous Na2S2O3. After washing with dilute NaOH, KOH, or Na2CO3, then water, the ether is dried with CaCl2 and distilled. It can be further dried by distillation from CaH2 or Na (after drying with P2O5), and stored in the dark with Na or NaH. The ether can also be purified by treating with CS2 and NaOH, expelling the excess sulfide by heating. The ether is then washed with water, dried with NaOH and distilled [Kusama & Koike J Chem Soc Jpn, Pure Chem Sect 72 229 1951]. Other purification procedures include passage through an activated alumina column to remove peroxides, or through a column of silica gel, and distillation after adding about 3% (v/v) of a 1M solution of MeMgI in n-butyl ether. [Beilstein 1 IV 1520.]

関連反応

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