基本情報
- 標準SMILES
C#CC(C)(C)O- InChIKey
CEBKHWWANWSNTI-UHFFFAOYSA-N- 分子式
- C5H8O
- 平均分子量
- 84.12 g/mol
- 単同位体質量
- 84.05751488
概要
2-methyl-2-hydroxy-3-butyne is a colorless to straw yellow liquid. (USCG, 1999)
名称と識別子
- 優先名称
- 2-Methyl-3-butyn-2-ol
- IUPAC
- 2-methylbut-3-yn-2-ol
- 現地名
- 3-メチル-1-ブチン-3-オール
- 英語名
- 3-Methyl butynol
- 分子式
- C5H8O
- 分子量
- 84.12
名称と別名
名称をさらに表示
データベース識別子
- CAS
115-19-5- PubChem CID
- 8258
- DTXSID
DTXSID2021949- ChEMBL
CHEMBL3185871- UNII
- EHB904XHKH
- EC Number
- 204-070-5
- Nikkaji
- J38.146B
物性
構造計算による物性
- XLogP
- 0.3
- 極性表面積
- 20.2 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
- 1
- 重原子数
- 6
- 形式電荷
- 0
- 複雑度
- 83.4
実験および物理化学的性質
LogP
0.318
0.28
Density
0.8672 (USCG, 1999) - Less dense than water; will float
Density (gas): 0.9 kg/m³
Relative density of the vapour/air-mixture at 20 °C (air = 1): 1.04
Flash Point
77 °F (USCG, 1999)
20 °C c.c.
Boiling Point
219.2 to 221 °F at 760 mmHg (USCG, 1999)
104-105 °C
Melting Point
36.7 °F (USCG, 1999)
2.6 °C
Vapor Pressure
16.0 [mmHg]
Vapor pressure, kPa at 20 °C: 2
Physical Description
2-methyl-2-hydroxy-3-butyne is a colorless to straw yellow liquid. (USCG, 1999)
Liquid; mp = 2.6 deg C; [Merck Index] Colorless liquid; [Alfa Aesar MSDS]
COLOURLESS LIQUID.
物理化学的性質
- 融点
- 3 °C · 3 °C
- 沸点
- 104 °C · 104 °C(lit.)
- 比重(密度)
- 0.868 g/mL · 0.868 g/mL at 25 °C(lit.)
- 蒸気圧
- 15 mm · 15 mm Hg ( 20 °C)
- 屈折率
- 20 · n20/D 1.42(lit.)
- 闪点
- 77 °F · 77 °F
- 貯蔵温度
- 30 °C · Store below +30°C.
- 溶解性
- 完全に混和性。
- 外見
- 粉末または結晶
- 酸解離定数(Pka)
- 13.34 · 13.34±0.29(Predicted)
- 色
- ホワイトからイエローベージュからブラウン
- PH
- 7 · 7 (H2O, 20℃)
- 爆発限界(explosive limit)
- 1.8 · 1.8-16%(V)
- 水溶解度
- 混和性
- Merck
- 14 · 14,6034
- BRN
- 635746 · 635746
- Henry's Law Constant
- 2.5 · 2.5×100 mol/(m3Pa) at 25℃, Altschuh et al. (1999)
- 安定性
- 安定。可燃性。強力な酸化剤とは相容れない。
- InChI
- 1S/C5H8O/c1-4-5(2,3)6/h1,6H,2-3H3
- InChIKey
- CEBKHWWANWSNTI-UHFFFAOYSA-N
- SMILES
- CC(C)(O)C#C
- LogP
- 0.318 at · 0.318 at 20-25℃
- CAS データベース
- 115 · 115-19-5(CAS DataBase Reference)
- NISTの化学物質情報
- 3 · 3-Butyn-2-ol, 2-methyl-(115-19-5)
- EPAの化学物質情報
- 2 · 2-Methyl-3-butyn-2-ol (115-19-5)
化学的性質
化学的特性colourless to light yellow liquid.Methylbutynol (3-Methyl butynol) is a colorless, transparent, and aromatic liquid that can be consumed at room temperature. It is soluble in water and fatty acids and miscible with acetone, benzene, carbon tetrachloride, and petroleum ether but insoluble in ammonia. Methylbutynol and water form an azeotrope with an azeotropic point of 91 °C in the methylbutynol composition of 74% and the water composition of 26%. Methylbutynol is chemically active and has the common reactions of alcohol groups and unsaturated triple bonds, such as addition, polymerization, esterification, and oxidation reactions.
安全と法規制
GHS分類
GHS Classification
This chemical does not meet GHS hazard criteria for 4.8% (24 of 500) of reports.
Danger
H225 (62.8%): Highly Flammable liquid and vapor [Danger Flammable liquids]
P203, P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P305+P354+P338, P317, P318, P319, P321, P330, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 500 reports by companies from 20 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Danger
危険有害性情報
Regulatory Information
Chemical: 3-Butyn-2-ol, 2-methyl-
Status: Active Update: 18-03-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/12665
3-Butyn-2-ol, 2-methyl-: Does not have an individual approval but may be used under an appropriate group standard
Fire Hazards
Special Hazards of Combustion Products: Irritating and toxic gases, such as carbon dioxide and carbon monoxide, may be produced in fire. (USCG, 1999)
Highly flammable. Vapour/air mixtures are explosive. Risk of explosion on contact with copper.
Hazards Summary
An eye but not skin irritant in rabbits; Not a skin sensitizer in guinea pig modified split adjuvant test; Developmental toxicity observed in rats at doses maternally toxic; [IUCLID] Causes somnolence, lung changes, ataxia, respiratory depression, and general anesthesia in inhalation lethal-concentration studies of mice; Oral LD50 (mouse) = 500 mg/kg; [RTECS] A skin and eye irritant; 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 tract; [CHRIS] An eye irritant; [ICSC] May cause serious eye injury; Harmful by ingestion; [ECHA REACH Registrations] An irritant; Harmful by ingestion; [Alfa Aesar MSDS]
Reactivity Profile
2-METHYL-2-HYDROXY-3-BUTYNE is an alcohol. Flammable and/or toxic gases are generated by the combination of alcohols with alkali metals, nitrides, and strong reducing agents. They react with oxoacids and carboxylic acids to form esters plus water. Oxidizing agents convert them to aldehydes or ketones. Alcohols exhibit both weak acid and weak base behavior. They may initiate the polymerization of isocyanates and epoxides.
安全と保護具
Fire Fighting
Fire Extinguishing Agents Not to Be Used: Water.
Use carbon dioxide, foam, dry powder. NO water. In case of fire: keep drums, etc., cool by spraying with water. NO direct contact of the substance with water.
First Aid Measures
Fresh air, rest.
Rinse skin with plenty of water or shower.
Rinse with plenty of water (remove contact lenses if easily possible).
Rinse mouth.
Spillage Disposal
Personal protection: filter respirator for organic gases and vapours adapted to the airborne concentration of the substance. Collect leaking liquid in sealable containers. Absorb remaining liquid in sand or inert absorbent. Then store and dispose of according to local regulations. Do NOT wash away into sewer.
毒性情報
Signs and Symptoms
Cough.
Redness. Pain.
Dizziness.
安全データ
- wgk
- 1
- tsca
- TSCA listed
- rtecs
- ES0810000
- ridadr
- UN 1987 3/PG 2
- 毒性
- LD50 orally in Rabbit: 1420 mg/kg LD50 dermal Rat > 2000 mg/kg
- hs_code
- 29052990
- risk_code
- 10-22-41
- 化審法
- (2)-2396, (2)-3457
- 消防法
- 危-4-2-III
- hazard_code
- Xn
- safety_code
- 26-39-16
- hazard_class
- 3
- packing_group
- II
- 自然発火温度
- 662 °F
- Hazard Classifications
- Acute Tox. 4 OralEye Dam. 1Flam. Liq. 2Repr. 2STOT SE 3
- ストレージクラス
- 3 - Flammable liquids
化学と産業
用途と製造
Uses
Has been used as a pheromone substitute in beetle control; [REPROTOX] Used as an intermediate, laboratory reagent, and in wood treatment; [ECHA REACH Registrations]
Applying Wood Preservatives [Category: Other]
応用分野
用途有機合成原料。
用途テルペン香料,香料,合成樹脂などの中間体,粘度安定剤,減粘剤,金属の防食剤
使用Stabilizer in chlorinated solvents, viscosity reducer and stabilizer, electroplating brightener, intermediate.
一般的な説明Colorless to straw yellow liquid.
調製方法
製造方法3-Methyl butynol is produced from Acetone and Acetylene in liquid Ammonia with Sodamide (or in Cellosolve with Potassium hydroxide). The process yields Methylbutynol which can be hydrogenated to Methylbutenol.
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