ホームMCPワークベンチSkills
ホームワークベンチ通知マイページ
llms.txt · MCPガイドプライバシーポリシー · 利用規約 · サポートv1.8.0
  1. ホーム
  2. /化合物

ジイソブチルアミン

Diisobutylamine

HCID 8085
ノートを作成反応を作成見積依頼を出す
印刷プレビュー
基本情報概要名称と識別子物性安全と法規制化学と産業関連反応化合物ノート
部分構造検索類似構造を探す

基本情報

CAS
110-96-3
標準SMILES
CC(C)CNCC(C)C
InChIKey
NJBCRXCAPCODGX-UHFFFAOYSA-N
分子式
C8H19N
平均分子量
129.24 g/mol
単同位体質量
129.15174961

概要

Diisobutylamine appears as a clear colorless liquid with an ammonia-like odor. Insoluble in water and less dense than water. Hence floats on water. Vapors heavier than air. Toxic oxides of nitrogen produced during combustion.

名称と識別子

優先名称
Diisobutylamine
IUPAC
2-methyl-N-(2-methylpropyl)propan-1-amine
現地名
ジイソブチルアミン
英語名
Diisobutylamine
分子式
C8H19N
分子量
129.24

名称と別名

Diisobutylaminebis(2-methylpropyl)amineAmine, diisobutyl-1-Propanamine, 2-methyl-N-(2-methylpropyl)-di-isobutylamineN,N-BIS(2-METHYLPROPYL)AMINEDi(-2-methylpropyl)amineHSDB 5543EINECS 203-819-3UN2361UNII-T18Y0A819S(i-C4H9)2NH
名称をさらに表示
ジイソブチルアミン2-メチル-N-(2-メチルプロピル)-1-プロパンアミン1,1'-イミノビス(2-メチルプロパン)ビス(2-メチルプロピル)アミンジ(β-メチルプロピル)アミンジ-ISO-ブチルアミンDIBADiisobutylaminAURORA KA-7633amine,diisobutylDi-n-isobutylaMineDiisobutylamine,99%diisobutylamine dibaLABOTEST-BB LTBB000475
CCRIS 6232DTXSID5025079DI-ISO-BUTYLAMINEBRN 1209251AI3-15330T18Y0A819SDTXCID205079N-isobutyl-2-methylpropan-1-amine

データベース識別子

CAS
110-96-3
PubChem CID
8085
DTXSID
DTXSID5025079
ChEMBL
CHEMBL3187581
UNII
T18Y0A819S
EC Number
203-819-3
Nikkaji
J43.435C

物性

構造計算による物性

XLogP
2.5
極性表面積
12 Ų
水素結合供与体数
1
水素結合受容体数
1
回転可能結合数
4
重原子数
9
形式電荷
0
複雑度
49.6

実験および物理化学的性質

Chemical Classes · 2 件

Nitrogen Compounds -> Amines, Aliphatic

Corrosives

SpringerMaterials Properties15N nuclear magnetic resonance spectrum
LogP · 2 件

2.63

2.67

OdorAmine odor
Density · 4 件

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

0.745 @ 20 °C

Relative density (water = 1): 0.75 (20 °C)

0.745 @ 20°C

Color/FormWater-white liquid
Solubility · 4 件

Slightly soluble (NTP, 1992)

Sol in ethanol, ether, acetone, benzene

In water, 2,200 mg/l @ 25 °C.

Solubility in water, g/100ml at 25 °C: 0.22 (slightly soluble)

Flash Point · 3 件

85 °F (NTP, 1992)

29 °C (85 °F) (CLOSED CUP)

29 °C c.c.

Boiling Point · 4 件

282 to 284 °F at 760 mmHg (NTP, 1992)

139.6 °C

139 °C

139 °C @760 [mm Hg]

安全と法規制

安全情報は参考情報です。供給元の安全データシート(SDS)、適用法令、専門家による評価に代わるものではありません。

GHS分類

GHS Classification · 6 件

Danger

H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]

P210, P233, P240, P241, P242, P243, P260, P261, P264, P264+P265, P270, P271, P273, P280, P301+P316, P301+P330+P331, P302+P352, P302+P361+P354, P303+P361+P353, P304+P340, P305+P354+P338, P316, P317, P321, P330, P362+P364, P363, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 166 reports by companies from 10 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Danger

H226: Flammable liquid and vapor [Warning Flammable liquids]

危険有害性情報

Regulatory Information · 4 件

Chemical: 1-Propanamine, 2-methyl-N-(2-methylpropyl)-

Status: Active Update: 25-08-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/26625

1-Propanamine, 2-methyl-N-(2-methylpropyl)-: HSNO Approval: HSR001251 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 Corrosive
Fire Hazards · 3 件

Special Hazards of Combustion Products: May contain toxic NOx fumes.

· Flammable/combustible material.

Flammable. Gives off irritating or toxic fumes (or gases) in a fire. Above 29 °C explosive vapour/air mixtures may be formed. Risk of fire and explosion on contact with strong oxidizing agents.

Fire Potential · 2 件

FLAMMABLE, MODERATE FIRE RISK

A dangerous fire hazard when exposed to heat or flame ...

Health Hazards · 2 件

化学と産業

用途と製造

Uses · 2 件

Used as an intermediate; [Hawley] Used to make agrochemicals and other organic chemicals; [CHEMINFO]

As an intermediate

General Manufacturing Information1-Propanamine, 2-methyl-N-(2-methylpropyl)-: ACTIVE
応用分野 · 4 件

用途医薬品、塩素化炭化水素の安定剤

用途樹脂原料、殺虫剤

使用Diisobutylamine was used to study the effect of achiral amine on hydrogenation of ethyl pyruvate over cinchonidine-Pt/Al2O3 catalyst system. Diisobutylamine is the principal starting material for the herbicide Butylate (Zeneca).

一般的な説明Diisobutylamine appears as a clear colorless liquid with an ammonia-like odor. Insoluble in water and less dense than water. Hence floats on water. Vapors heavier than air. Toxic oxides of nitrogen produced during combustion.

調製方法 · 1 件

Diisobutylamine can be produced by the reaction of ammonia and butanol over a dehydration catalyst at high temperature and pressure (Hawley 1977). Alternatively, ammonia, butanol, and hydrogen can be passed over a dehydrogenation catalyst. In 1976, 18,000 tons of diisobutylamine were produced (Schweizer et al 1978). Diisobutylamine is also naturally present in foods and soil. As with other secondary amines, diisobutylamine can be nitrosated to form the highly toxic (Olah 1975) N-nitrosodiisobutylamine (Guttenplan 1987; Vlasenko et al 1981; Spiegeholder et al 1978). Thus, nitrosation of commercial preparations of diisobutylamine occurs on standing, presumably by reaction with nitrogen oxides in the air (Spiegelhalder et al 1978) and N-nitrosodiisobutylamine has been found in various fishery products (Kawabata et al 1974) and other foods (Osborne 1972; Telling 1972).

上流・下流製品情報

下流製品

関連反応

111 件
反応記録を作成
HRID 9246 の反応式
HRID 9246反応物としてuspto-grants-2006_08
HRID 27377 の反応式
HRID 27377反応物としてuspto-grants-1980_09
HRID 51078 の反応式
HRID 51078触媒としてuspto-grants-2004_03
HRID 56143 の反応式
HRID 56143反応物としてuspto-grants-2016_09
HRID 105997 の反応式
HRID 105997反応物としてTraining data from https://doi.org/10.1039/C8SC04228D (2/10)
HRID 126630 の反応式
HRID 126630反応物としてTraining data from https://doi.org/10.1039/C8SC04228D (2/10)
HRID 157221 の反応式
HRID 157221反応物としてTraining data from https://doi.org/10.1039/C8SC04228D (9/10)
HRID 161988 の反応式
HRID 161988反応物としてTraining data from https://doi.org/10.1039/C8SC04228D (9/10)
1 / 14 ページ

化合物ノート

読み込み中…

このページの内容基本情報概要名称と識別子物性安全と法規制化学と産業関連反応化合物ノート
その他の操作
ノートを作成反応を作成見積依頼を出す
DecompositionWhen heated to decomposition it emits toxic fumes of nitroxides.
Melting Point · 4 件

-100.3 °F (NTP, 1992)

-73.5 °C

-74 °C

-70 °C

Vapor Density · 2 件

4.46 (NTP, 1992) - Heavier than air; will sink (Relative to Air)

Relative vapor density (air = 1): 4.5

物理化学的性質

融点
-77 °C · -77 °C (lit.)
沸点
137 · 137-139 °C (lit.)
比重(密度)
0.74 g/mL · 0.74 g/mL at 25 °C (lit.)
屈折率
20 · n20/D 1.4081(lit.)
闪点
85 °F · 85 °F
貯蔵温度
Flammables area
溶解性
水に不溶~微溶、エタノール、メタノール、エーテル、酢酸エチル、アセトン、ベンゼン、芳香族炭化水素、脂肪族炭化水素、固定油、鉱油、オレイン酸、ステアリン酸に可溶
酸解離定数(Pka)
11.07 · 11.07±0.28(Predicted)
外見
液体
色
クリア
臭い (Odor)
アミン臭
水溶解度
5 g/L · 5g/L(20℃)
BRN
1209251 · 1209251
Henry's Law Constant
1.8 · 1.8×10-2 mol/(m3Pa) at 25℃, Duchowicz et al. (2020)
Dielectric constant
2.7 · 2.7(22℃)
InChI
1S/C8H19N/c1-7(2)5-9-6-8(3)4/h7-9H,5-6H2,1-4H3
InChIKey
NJBCRXCAPCODGX-UHFFFAOYSA-N
SMILES
CC(C)CNCC(C)C
LogP
2.383 · 2.383 (est)
CAS データベース
110 · 110-96-3(CAS DataBase Reference)
NISTの化学物質情報
1 · 1-Propanamine, 2-methyl-N-(2-methylpropyl)-(110-96-3)
EPAの化学物質情報
Diisobutylamine (110-96-3)
化学的性質 · 1 件

化学的特性The chemical reactivity of diisobutylamine is similar to other aliphatic amines and is governed by the unshared electron pair on the nitrogen atom. It is a strong base tending to form salts with acids. As with other secondary amines, diisobutylamine can be nitrosated, especially under acidic conditions, by nitrite ion or by nitrogen oxides from the air to form the carcinogenic and mutagenic N-nitrosodiisobutylamine (Olah et al 1975).

Inhalation of high concentrations of vapor will cause irritation of the respiratory tract and the lungs. Contact with liquid may result in severe skin and eye irritation. Exposure to concentrated vapors may result in corneal edema. Poisonous if swallowed. (USCG, 1999)

· May cause toxic effects if inhaled or ingested.

Hazards Summary · 1 件

A corrosive substance that can cause injury to the skin, eyes, and respiratory tract; Inhalation may cause pulmonary edema; Can be absorbed through skin; [ICSC] Not mutagenic in five strains of Salmonella typhimurium; Emergency treatment: Corrosives-alkaline; [HSDB] Sensitive to heat and air; A severe skin and eye irritant; A respiratory tract irritant; [CAMEO] A corrosive substance that can cause injury to the skin, eyes, and respiratory tract; Inhalation of high concentrations may cause pulmonary edema; May be absorbed through skin; [CHEMINFO]

DOT ID and Guide2361 132
Reactive GroupAmines, Phosphines, and Pyridines
UN ClassificationUN Hazard Class: 3; UN Subsidiary Risks: 8; UN Pack Group: III
Reactivity AlertsHighly Flammable
Reactivity Profile · 1 件

DIISOBUTYLAMINE can react vigorously with oxidizing materials (NTP, 1992). Neutralizes acids in exothermic reactions to form salts plus water. May be incompatible with isocyanates, halogenated organics, peroxides, phenols (acidic), epoxides, anhydrides, and acid halides. Flammable gaseous hydrogen may be generated in combination with strong reducing agents, such as hydrides.

Chemical Dangers · 1 件

Decomposes on burning. This produces toxic fumes including nitrogen oxides. The substance is a medium strong base. Reacts violently with strong oxidants. This generates fire and explosion hazard. Attacks many metals and some plastics. Solutions in water slowly etch glass.

安全と保護具

Fire Fighting · 2 件

Excerpt from ERG Guide 132 [Flammable Liquids - Corrosive]:

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

First Aid Measures · 4 件

Fresh air, rest. Half-upright position. Artificial respiration may be needed. Refer immediately for medical attention.

Wear protective gloves when administering first aid. Remove contaminated clothes. Rinse skin with plenty of water or shower for at least 15 minutes. Refer immediately for medical attention .

Rinse with plenty of water for several minutes (remove contact lenses if easily possible). Refer immediately for medical attention.

Rinse mouth. Give nothing to drink. Do NOT induce vomiting. Refer immediately for medical attention.

Accidental Release Measures · 2 件

· 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.

· ELIMINATE all ignition sources (no smoking, flares, sparks or flames) from immediate area.

First Aid · 2 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.

General First Aid:

Safe StorageFireproof. Separated from food and feedstuffs, strong oxidants and strong acids. Store only in original container. Store in an area without drain or sewer access.
Exposure Control and Personal Protection· Wear positive pressure self-contained breathing apparatus (SCBA).
Fire Fighting Procedures · 2 件

Alcohol foam. Water may be ineffective.

To fight fire, use alcohol foam, carbon dioxide, dry chemical.

Nonfire Spill ResponseExcerpt from ERG Guide 132 [Flammable Liquids - Corrosive]:
Disposal Methods · 1 件

SRP: At the time of review, criteria for land treatment or burial (sanitary landfill) disposal practices are subject to significant revision. Prior to implementing land disposal of waste residue (including waste sludge), consult with environmental regulatory agencies for guidance on acceptable disposal practices.

Spillage Disposal · 1 件

Remove all ignition sources. Personal protection: chemical protection suit including self-contained breathing apparatus. Do NOT let this chemical enter the environment. Collect leaking and spilled liquid in sealable containers as far as possible. Absorb remaining liquid in sand or inert absorbent. Then store and dispose of according to local regulations. Wash away remainder with plenty of water.

Isolation and Evacuation · 2 件

Excerpt from ERG Guide 132 [Flammable Liquids - Corrosive]:

Immediate precautionary measure

Eye PreventionWear face shield or eye protection in combination with breathing protection.

毒性情報

Environmental Fate · 3 件

TERRESTRIAL FATE: Based on a classification scheme(1), an estimated Koc value of 640(SRC) from an estimated log Kow of 2.63(2) and a regression derived equation(3) indicates that diisobutylamine is expected to have low mobility in soil(SRC). A pKa value of 10.91(4) indicates that the protonated form of diisobutylamine will be the dominant species in moist soil surfaces and cations generally adsorb strongly to soils. Volatilization of diisobutylamine from moist soil surfaces is not expected to be an important fate process since the cation will not volatilize. Diisobutylamine may volatilize from dry soil surfaces(SRC) based upon a vapor pressure of 7.27 mm Hg at 25 °C(5). 63 to 87% of the theoretical BOD was achieved for diisobutylamine using activated sludges over a 4 week incubation period(6), which suggests that biodegradation in soil is expected to be important(SRC).

AQUATIC FATE: Based on a classification scheme(1), an estimated Koc value of 640(SRC) from an estimated log Kow of 2.63(2) and a regression derived equation(3) indicates that diisobutylamine is expected to adsorb to suspended solids and sediment in water(SRC). A pKa value of 10.91(4) indicates that the protonated form of diisobutylamine will be the predominant species in water. Volatilization from water surfaces is not expected to be an important fate process(SRC) since the protonated form will not volatilize. According to a classification scheme(5), an estimated BCF of 21(SRC), from its log Kow(2) and a regression-derived equation(6), suggests the potential for bioconcentration in aquatic organisms is low(SRC). 63 to 87% of the theoretical BOD was achieved for diisobutylamine using activated sludges over a 4 week incubation period(7), which suggests that biodegradation in water is expected to be important(SRC).

ATMOSPHERIC FATE: According to a model of gas/particle partitioning of semivolatile organic compounds in the atmosphere(1), diisobutylamine, which has a vapor pressure of 7.27 mm Hg at 25 °C(2), is expected to exist solely as a vapor in the ambient atmosphere. Vapor-phase diisobutylamine 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 4 hours(SRC), from its rate constant of 9X10-11 cu cm/molecule-sec at 25 °C(3). Diisobutylamine is not expected to directly photolyze due to the lack of absorption in the environmental UV spectrum(SRC).

Food Survey ValuesDiisobutylamine was detected in miso at a concn of 0.007 ppm(1).
Adverse EffectsDermatotoxin - Skin burns.
Exposure RoutesSerious local effects by all routes of exposure.
Signs and Symptoms · 4 件

Cough. Sore throat. Burning sensation behind the breastbone. Shortness of breath. Laboured breathing.

Redness. Pain. Serious skin burns.

Redness. Pain. Severe burns. Blurred vision.

Burns in mouth and throat. Burning sensation. Abdominal pain. Vomiting. Shock or collapse.

ICSC Environmental DataThe substance is harmful to aquatic organisms.
Soil Adsorption/Mobility · 1 件

The Koc of diisobutylamine was estimated as 640(SRC), using an estimated log Kow of 2.63(1) and a regression-derived equation(2). According to a classification scheme(3), this estimated Koc value suggests that diisobutylamine is expected to have low mobility in soil(SRC). The pKa of diisobutylamine is 10.91(4), indicating that the protonated form will be the predominant species in moist soils and cations are expected to adsorb strongly to soil surfaces.

Artificial Pollution SourcesDiisobutylamine's production and use as a chemical intermediate(1), may result in its release to the environment through various waste streams(SRC).
Environmental Biodegradation63 to 87% of the theoretical BOD was achieved for diisobutylamine using activated sludges over a 4 week incubation period(1).
Environmental Bioconcentration · 1 件

An estimated BCF of 21 was calculated for diisobutylamine(SRC), using an estimated log Kow of 2.63(1) and a regression-derived equation(2). According to a classification scheme(3), this BCF suggests the potential for bioconcentration in aquatic organisms is low(SRC).

Volatilization from Water/Soil · 1 件

With a pKa of 10.91(1), diisobutylamine will exist predominantly in its protonated form in the environment and the protonated form of diisobutylamine will not volatilize from water or moist soil surfaces(2). Diisobutylamine may volatilize from dry soil surfaces(SRC) based on its vapor pressure of 7.27 mm Hg at 25 °C(3).

Non-Human Toxicity Excerpts · 2 件

MORTALITY RATE OF 75 PPM INHALED BY RATS FOR 4 HR WAS 4/6; NO DEATHS OCCURRED WHEN INHALING SATURATED VAPOR FOR 50 MIN. /FROM TABLE/

Diisobutylamine was found to be negative when tested for mutagenicity using the Salmonella/ microsome preincubation assay, using the standard protocol approved by the National Toxicology Program (NTP). Diisobutylamine was tested in as many as 5 Salmonella typhimurium strains (TA1535, TA1537, TA97, TA98, and TA100) in the presence and absence of rat and hamster liver S-9, at doses of 0.100, 0.333, 1.000, 3.333, and 10.000 mg/plate. The highest ineffective dose tested in any S. typhimurium strain was 10.000 mg/plate.

安全データ

F
34
wgk
1
tsca
TSCA listed
rtecs
TX1750000
ridadr
UN 2361
hs_code
29211990
risk_code
10-22-34-52/53
化審法
(2)-137
消防法
危-4-2-III
hazard_code
C
safety_code
26-36/37/39-45-25-16-61
hazard_class
3
packing_group
III
Hazard Classifications
Acute Tox. 3 OralAquatic Chronic 3Eye Dam. 1Flam. Liq. 3Skin Corr. 1B
ストレージクラス
3 - Flammable liquids
有毒物質データの
110-96-3(Hazardous Substances Data)
N-アセチル-5-メトキシ-6-ヒドロキシ-1H-インドール-3-エタンアミン2-クロロ-N,N-ジイソブチルアセトアミド1,3-Benzenediol, 5-[bis(2-methylpropyl)amino]-ジイソブチルニトロアミンメチルジイソブチルアミンbenzenesulfonamide, 4-amino-N,N-bis(2-methylpropyl)-Butyl-diisobutyl-amine