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DL-1-アミノ-2-プロパノール

1-Amino-2-propanol

HCID 4
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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
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基本情報

CAS
78-96-6
標準SMILES
CC(O)CN
InChIKey
HXKKHQJGJAFBHI-UHFFFAOYSA-N
分子式
C3H9NO
平均分子量
75.11 g/mol
単同位体質量
75.06841391

概要

Monoisopropanolamine appears as a colorless liquid with a slight ammonia-like odor. Less dense than water and soluble in water. Flash point 165 °F. Corrosive to metals and tissue. Vapors are heavier than air. Produces toxic oxides of nitrogen during combustion. Used in plastics, paints, cutting oils, and specialized cleaning compounds.

名称と識別子

優先名称
1-Amino-2-propanol
IUPAC
1-aminopropan-2-ol
現地名
DL-1-アミノ-2-プロパノール
英語名
Amino-2-propanol
分子式
C3H9NO
分子量
75.11

名称と別名

1-Aminopropan-2-ol1-AMINO-2-PROPANOLIsopropanolamineThreamineMonoisopropanolamineDL-1-Amino-2-propanol2-Hydroxypropylamine2-Propanol, 1-amino-1-Methyl-2-aminoethanol2-Amino-1-methylethanol2-Hydroxypropanamine1-Amino-2-hydroxypropane
名称をさらに表示
DL-1-アミノ-2-プロパノールrac-(2R*)-1-アミノ-2-プロパノール1-メチル-2-アミノエタノールα-アミノイソプロピルアルコール2-アミノ-1-メチルエタノール3-アミノ-2-プロパノールrac-(R*)-1-アミノ-2-プロパノールDL-イソプロパノールアミントレアミンイソプロパノールアミン1-アミノ-2-プロパノール2-ヒドロキシ-n-プロピルアミン1-アミノプロパン-2-オールイソプロパノ-ルアミンISO-プロパノールアミンイソプロパノルアミン1-アミノ-2-プロパノール(イソプロパノールアミン)1‐アミノ‐2‐プロパノールDL‐1‐アミノ‐2‐プロパノールアミノ-2-プロパノールMIPA3-Amino-2-propanol1-AMINOISOPROPANOLDL-ISOPROPANOLAMINE
2-Hydroxy-1-propylaminealpha-Aminoisopropyl alcoholMono-iso-propanolamineCCRIS 22842-Hydroxy-1-propanamineDTXSID9021764HSDB 5224beta-Aminoisopropanol

データベース識別子

CAS
78-96-6
PubChem CID
4
DTXSID
DTXSID9021764
ChEMBL
CHEMBL326602
ChEBI
CHEBI:19030
UNII
UE40BY1BZW
EC Number
201-162-7
Nikkaji
J1.961E、J2.150D

物性

構造計算による物性

XLogP
-1
極性表面積
46.3 Ų
水素結合供与体数
2
水素結合受容体数
2
回転可能結合数
1
重原子数
5
形式電荷
0
複雑度
22.9

実験および物理化学的性質

Chemical Classes · 2 件

Nitrogen Compounds -> Amines, Aliphatic

Flammable agents - 2nd degree

Cosmetics · 2 件

Cosmetic ingredients (Isopropanolamine) -> CIR (Cosmetic Ingredient Review)

Buffering

LogP · 4 件

log Kow= -0.96 (experimental)

-0.960

-1.0

-0.96

OdorSLIGHT AMMONIA ODOR
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density · 6 件

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

0.9611 @ 20 °C/4 °C

0.96 g/cm³

Relative density of the vapour/air-mixture at 20 °C (air = 1): 1.00

0.970-0.976

0.961

Viscosity24 mm²/s at 25 °C
Color/FormLIQUID
Solubility · 6 件

greater than or equal to 100 mg/mL at 67.6 °F (NTP, 1992)

SOL IN ALL PROPORTIONS IN WATER, ALC, ETHER, ACETONE, BENZENE, CARBON TETRACHLORIDE.

1.00E+06 mg/L @ 25 °C (exp)

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

H314: Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]

P260, P264, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P363, P405, and P501 (click each P-code to see the statement)

This chemical does not meet GHS hazard criteria for < 0.1% (1 of 3123) of reports.

Danger

H312 (83.7%): Harmful in contact with skin [Warning Acute toxicity, dermal]

危険有害性情報

Regulatory Information · 5 件

Chemical: 2-Propanol, 1-amino-

2-Propanol, 1-amino- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 2-Propanol, 1-amino- 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)

REACH registered substance: 1-aminopropan-2-ol (EC: 201-162-7)

Aminopropanol: 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 InformationIMAP assessments - 2-Propanol, 1-amino-: Environment tier I assessment
DOT LabelCorrosive
Fire Hazards · 2 件

Special Hazards of Combustion Products: Irritating vapors generated when heated. (USCG, 1999)

Combustible. Gives off irritating or toxic fumes (or gases) in a fire. Above 77 °C explosive vapour/air mixtures may be formed.

Health HazardsVapor irritates eyes and nose. Liquid causes local injury to mouth, throat, digestive tract, skin, and eyes. (USCG, 1999)

化学と産業

用途と製造

Uses · 4 件

CIR ingredient: Isopropanolamine

Used as an emulsifying agent and in dry cleaning soaps, soluble textile oils, wax removers, metal-cutting oils, cosmetics, emulsion paints, plasticizers, and insecticides; [Hawley] Used as a flavoring agent; [WHO]

Metal Machining [Category: Heat or Machine]

Emulsifying agent, drycleaning soaps, soluble textile oils, wax removers, metal cutting oils, cosmetics, emulsion paints, plasticizers, insecticides.

U.S. Production2023: 10,000,000 - <50,000,000 lb
Consumer UsesLubricating agent
Industry UsesLubricating agent
Use Classification · 3 件

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

Flavoring Agents -> JECFA Flavorings Index

Cosmetics -> Buffering

General Manufacturing Information · 2 件

All Other Chemical Product and Preparation Manufacturing

2-Propanol, 1-amino-: ACTIVE

応用分野 · 4 件

用途中間体、乳化剤、ドライクリーニング洗剤、金属切削油、化粧品、エマルジョンペイント、可塑剤、殺虫剤、香味剤

天然物の起源Reportedly present in sherry.

使用Amino-2-propanol is used to study the effect of temperature and water content on the molecular structure and hydrogen bonding of amino-2-propanol, which has been examined by Fourier transform near-infrared (FT-NIR) spectroscopy. Also used in used in the synthesis of protein kinase CK2 inhibitors used in the treatment of neoplasia and other infective diseases.

一般的な説明A colorless liquid with a slight ammonia-like odor. Less dense than water and soluble in water. Flash point 165°F. Corrosive to metals and tissue. Vapors are heavier than air. Produces toxic oxides of nitrogen during combustion. Used in plastics, paints, cutting oils, and specialized cleaning compounds.

関連反応

335 件
反応記録を作成
HRID 12844 の反応式
HRID 12844反応物としてuspto-grants-2010_06
HRID 21064 の反応式
HRID 21064反応物としてuspto-grants-2010_06
HRID 22621 の反応式
HRID 22621反応物としてuspto-grants-2005_02
HRID 26389 の反応式
HRID 26389反応物としてuspto-grants-1979_04
HRID 69087 の反応式
HRID 69087反応物としてuspto-grants-2014_09
HRID 71057 の反応式
HRID 71057反応物としてuspto-grants-2014_09
HRID 83443 の反応式
HRID 83443反応物としてuspto-grants-2014_09
HRID 84527 の反応式
HRID 84527反応物としてuspto-grants-2014_09
1 / 42 ページ

化合物ノート

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Solubility in water: soluble

Soluble in water

Soluble (in ethanol)

Flash Point · 5 件

171 °F (NTP, 1992)

76.6 °C

171 °F (77 °C) (closed cup)

77 °C c.c.

171 °F

Boiling Point · 6 件

313 to 316 °F at 758 mmHg (NTP, 1992)

159.46 °C @ 760 MM HG

160.00 to 161.00 °C. @ 760.00 mm Hg

159.5 °C

160 °C

313-316 °F

Melting Point · 5 件

34.5 °F (NTP, 1992)

1.74 °C

24.00 to 26.00 °C. @ 760.00 mm Hg

1 °C

34.5 °F

物理化学的性質

融点
-2 °C · -2 °C (lit.)
沸点
160 °C · 160 °C (lit.)
比重(密度)
0.973 g/mL · 0.973 g/mL at 25 °C (lit.)
蒸気密度
2.6 · 2.6 (vs air)
蒸気圧
1 mm · <1 mm Hg ( 20 °C)
屈折率
20 · n20/D 1.4478(lit.)
FEMA
3965 · 3965 | 1-AMINO-2-PROPANOL
闪点
165 °F · 165 °F
貯蔵温度
2 · 2-8°C
溶解性
250 mg/mL · DMSO : 250 mg/mL (3328.45 mM; Need ultrasonic)
外見
液体
酸解離定数(Pka)
12.92 · 12.92±0.35(Predicted)
色
クリア
PH
11.3 · 11.3 (10g/l, H2O, 20℃)
臭い (Odor)
塩アンモニア臭
においのタイプ
魚の臭いがします
由来生物
synthetic
爆発限界(explosive limit)
1.9 · 1.9-10.4%(V)
水溶解度
溶けやすい
凝固点
1.4 ℃ · 1.4℃
JECFA Number
1591 · 1591
BRN
605275 · 605275
Henry's Law Constant
4.2 · 4.2×104 mol/(m3Pa) at 25℃, HSDB (2015)
安定性
安定。避けるべき物質には、強力な酸化剤が含まれます。可燃性。吸湿性。
主な用途
洗浄剤化粧品フレーバーそして香料食品および飲料パーソナルケア
化粧品成分の機能
バッファリング
InChI
1S/C3H9NO/c1-3(5)2-4/h3,5H,2,4H2,1H3
InChIKey
HXKKHQJGJAFBHI-UHFFFAOYSA-N
SMILES
CC(O)CN
LogP
-0.93 at · -0.93 at 23℃
表面張力
37.6 mN/m · 37.6mN/m at 293.15K
CAS データベース
78 · 78-96-6(CAS DataBase Reference)
NISTの化学物質情報
2 · 2-Propanol, 1-amino-(78-96-6)
EPAの化学物質情報
Monoisopropanolamine (78-96-6)

化学的性質

化学的特性1-Amino-2-propanol has a fishy odor.

Hazards Summary · 2 件

A corrosive substance that can cause injury to the skin, eyes, and respiratory tract; Inhalation may cause pulmonary edema; May be absorbed through skin; [ICSC] External application to rabbit eyes scored 7-9 on a scale of 1-10 (10 being most severe) for degree of injury after 24 hours; [HSDB] Safe when used as a flavoring agent in food; [JECFA] Corrosive; Harmful by ingestion and skin absorption; May cause corrosive effects to upper respiratory tract if inhaled; [Aldrich MSDS]

The major hazards encountered in the use and handling of 1-amino-2-propanol stem from its toxicologic properties. Toxic primarily by inhalation and dermal contact, exposure to this liquid, with a slight ammonia odor, may occur from its production and use as a chemical intermediate, emulsifying agent, in drycleaning soaps, wax removers, metal cutting oils, cosmetics, plasticizers,and insecticides. In activities and situations where over-exposure may occur, wear a self-contained breathing apparatus. If contact should occur, irrigate exposed eyes with copious amounts of tepid water for at least 15 minutes, and wash exposed skin thoroughly with soap and water. 1-Amino-2-propanol must be moderately heated before ignition will occur. Fires involving this substance may be extinguished with water spray or alcohol foam.

Reactive GroupAlcohols and Polyols
EC ClassificationSymbol: C; R: 34; S: (1/2)-23-26-36-45
UN ClassificationUN Hazard Class: 8; UN Pack Group: II
Reactivity Profile · 1 件

MONOISOPROPANOLAMINE is an aminoalcohol. Amines are chemical bases. They neutralize acids to form salts plus water. These acid-base reactions are exothermic. The amount of heat that is evolved per mole of amine in a neutralization is largely independent of the strength of the amine as a base. Amines may be incompatible with isocyanates, halogenated organics, peroxides, phenols (acidic), epoxides, anhydrides, and acid halides. Flammable gaseous hydrogen is generated by amines in combination with strong reducing agents, such as hydrides.

Chemical DangersOn combustion, forms nitrogen oxides. Reacts violently with strong oxidants, cellulose nitrate, nitric acid and aldehydes.
Packaging and LabellingDo not transport with food and feedstuffs.

安全と保護具

Fire Fighting · 2 件

Excerpt from ERG Guide 153 [Substances - Toxic and/or Corrosive (Combustible)]:

Use water spray, powder, alcohol-resistant foam, carbon dioxide.

First Aid Measures · 4 件

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

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

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 StorageSeparated from strong oxidants and food and feedstuffs. See Chemical Dangers. Well closed. Keep in a well-ventilated room. Store in an area without drain or sewer access.
Fire Fighting ProceduresALCOHOL FOAM
Nonfire Spill ResponseExcerpt from ERG Guide 153 [Substances - Toxic and/or Corrosive (Combustible)]:
Spillage Disposal · 1 件

Personal protection: complete protective clothing including self-contained breathing apparatus. Do NOT let this chemical enter the environment. 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 EvacuationExcerpt from ERG Guide 153 [Substances - Toxic and/or Corrosive (Combustible)]:
Eye PreventionWear face shield or eye protection in combination with breathing protection.
Fire PreventionNO open flames. Above 77 °C use a closed system and ventilation.
Inhalation RiskNo indication can be given whether a harmful concentration in the air will be reached.
Skin PreventionProtective gloves. Protective clothing.

毒性情報

Environmental Fate · 3 件

TERRESTRIAL FATE: The dominant degradation process for 1-amino-2-propanol in soil is expected to be biodegradation. Several biodegradation studies have demonstrated that 1-amino-2-propanol is biodegradable(1,2,3). Based upon an estimated Koc of 7.1, 1-amino-2-propanol is expected to leach readily in soil(4,SRC). The importance of leaching may be lessened by concurrent biodegradation. Based upon a vapor pressure of 0.47 mm Hg at 25 °C(5), 1-amino-2-propanol should evaporate slowly from dry surfaces(SRC).

AQUATIC FATE: The dominant removal process for 1-amino-2-propanol in water is expected to be biodegradation. Several biodegradation studies have demonstrated that 1-amino-2-propanol is readily biodegradable(1,2,3). Aquatic volatilization, bioconcentration, and adsorption to sediment are not expected to be important(SRC).

ATMOSPHERIC FATE: Based upon a vapor pressure of 0.47 mm Hg at 25 °C(1), 1-amino-2-propanol is expected to exist almost entirely in the vapor-phase in the ambient atmosphere(2,SRC). It is expected to degrade relatively rapidly in an average ambient atmosphere (estimated half-life of about 9.9 hr) by reaction with photochemically produced hydroxyl radicals (3,SRC). Since 1-amino-2-propanol is miscible in water(4), physical removal via wet deposition is likely to occur(SRC).

Adverse EffectsDermatotoxin - Skin burns.
Exposure RoutesSerious local effects by all routes of exposure.
Toxicity Summary · 2 件

The Panel concludes that Diisopropanolamine, Triisopropanolamine, Isopropanolamine, and Mixed Isopropanolamines are safe as cosmetic ingredients in the present practices of use and concentration. The isopropanolamines should not be used in products containing N-nitrosating agents.

Safe for use in cosmetics, with qualifications

Signs and Symptoms · 4 件

Sore throat. Cough. Burning sensation. Shortness of breath. Laboured breathing.

Pain. Redness. Blisters. Skin burns.

Pain. Redness. Severe burns. Loss of vision.

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

ICSC Environmental DataThe substance is harmful to aquatic organisms.
Soil Adsorption/MobilityBased upon an experimental log Kow of -0.96(1), the Koc for 1-amino-2-propanol can be estimated to be 7.1 from a regression-derived equation(2,SRC). This BCF value suggests that 1-amino-2-propanol has very high soil mobility(3).
Artificial Pollution Sources · 1 件

Since 1-amino-2-propanol is primarily used as a chemical intermediate in the production of derivatives for many industries(1), it may be released to the environment in waste streams generated at sites of its commercial production and use(SRC).

Environmental Biodegradation · 1 件

A 5-day theoretical BOD of 4% was observed for 1-amino-2-propanol using a non-acclimated sewage inocula and a standard BOD dilution method(1); adaptation of the sewage inocula resulted in a 5-day theoretical BOD of 43%(1). Using a sewage inocula and a BOD dilution method, 5-day, 10-day, 15-day and 20-day theoretical BODs of 5.1, 34.0, 43.4 and 46.0% were measured respectively for 1-amino-2-propanol(2). In anaerobic serum bottle degradation studies, 1-amino-2-propanol exhibited a lag period of 9 days followed by a removal rate of 22 mg/l/day(3); during the observation period, 65% of initial 1-amino-2-propanol was removed compared to 100% removal for 1-propanol(3). 1-Amino-2-propanol is considered to be amenable to anaerobic biotechnology for industrial wastewater treatment(4).

Environmental Bioconcentration · 1 件

Based upon an experimental log Kow of - 0.96(1), the BCF for 1-amino-2-propanol can be estimated to be 0.11 from a regression-derived equation(2,SRC). This BCF value suggests that 1-amino-2-propanol will not bioconcentrate significantly in aquatic organisms(SRC).

Volatilization from Water/Soil · 1 件

The Henry's Law constant for 1-amino-2-propanol can be estimated to be 2.34X10-10 atm-cu m/mole using a structure estimation method(1,SRC); this value of Henry's Law constant indicates that a compound is essentially non-volatile from water(2). Based upon a vapor pressure of 0.47 mm Hg at 25 °C(3), 1-amino-2-propanol should evaporate from dry surfaces(SRC).

Non-Human Toxicity Excerpts · 1 件

ISOPROPANOL AMINE RATED 7-9 ON RABBIT EYES. ... TESTED EXTERNALLY ON EYES OF RABBITS & ... RATED NUMERICALLY ON SCALE OF 1-10 ACCORDING TO DEGREE OF INJURY ... AFTER 24 HR /OBSERVATION/, PAYING PARTICULAR ATTENTION TO CONDITION OF CORNEA. MOST SEVERE INJURIES HAVE BEEN RATED 10.

安全データ

wgk
1
tsca
TSCA listed
rtecs
UA5775000
ridadr
UN 2735 8/PG 2
毒性
LD50 orl-rat: 1715 mg/kg GTPZAB 30(7),46,86
hs_code
29221980
risk_code
34-21/22
化審法
(2)-323
消防法
危-4-3-III
hazard_code
C,Xn
safety_code
23-26-36-45-36/37
hazard_class
8
packing_group
II
自然発火温度
335°C
Hazard Classifications
Acute Tox. 4 DermalEye Dam. 1Skin Corr. 1B
ストレージクラス
8A - Combustible corrosive hazardous materials
有毒物質データの
78-96-6(Hazardous Substances Data)

調製方法

製造方法By employing Salmonella, mutatant cobD, and aminopropanol

上流・下流製品情報

上流原料

4-[[4-(アセチルオキシ)フェニル]イミノ]-2,6-ジクロロ-2,5-シクロヘキサジエン-1-オンプロピレンオキシド

下流製品

Metal cleanerカドララジントリス(2-メチル-1-アジリジニル)ホスフィンオキシド1-ジメチルアミノ-2-プロパノール3-Bromo-6-methyl-2-oxo-1(2H)-pyrazineacetic acid ethyl esterethyl 2-(3,4-dihydro-6-methyl-2,3-dioxopyrazin-1(2H)-yl)acetateジイソプロパノールアミン

補足説明

定義本品は、次の化学式で表されるアルカノールアミンである。

定義ChEBI: Any amino alcohol that is propan-2-ol substituted by an amino group at position 1.