기본 정보
- 표준 SMILES
C#CC(C)(C)O- InChIKey
CEBKHWWANWSNTI-UHFFFAOYSA-N- 분자식
- C5H8O
- 평균 분자량
- 84.12 g/mol
- 단동위원소 질량
- 84.05751488
개요
2-methyl-2-hydroxy-3-butyne is a colorless to straw yellow liquid. (USCG, 1999)
이름 및 식별자
- 우선 이름
- 2-Methyl-3-butyn-2-ol
- IUPAC
- 2-methylbut-3-yn-2-ol
- 현지명
- 3-메틸-1-부틴-3-올
- 영어명
- 3-Methyl butynol
- 분자식
- C5H8O
- 분자량
- 84.12
이름 및 동의어
이름 더 보기
데이터베이스 식별자
- CAS
115-19-5- PubChem CID
- 8258
- DTXSID
DTXSID2021949- ChEMBL
CHEMBL3185871- UNII
- EHB904XHKH
- EC Number
- 204-070-5
- Nikkaji
- J38.146B
물성
구조 계산 물성
- XLogP
- 0.3
- 극성 표면적
- 20.2 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 1
- 회전 가능 결합 수
- 1
- 무거운 원자 수
- 6
- 형식 전하
- 0
- 복잡도
- 83.4
실험 및 물리화학적 성질
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.
물리화학적 성질
- 녹는점
- 3 °C · 3 °C
- 끓는 점
- 104 °C · 104 °C(lit.)
- 밀도
- 0.868 g/mL · 0.868 g/mL at 25 °C(lit.)
- 증기압
- 15 mm · 15 mm Hg ( 20 °C)
- 굴절률
- 20 · n20/D 1.42(lit.)
- 인화점
- 77 °F · 77 °F
- 저장 조건
- 30 °C · Store below +30°C.
- 용해도
- 완전히 혼합 가능합니다.
- 물리적 상태
- 분말 또는 결정
- 산도 계수 (pKa)
- 13.34 · 13.34±0.29(Predicted)
- 색상
- 흰색에서 노란색-베이지색에서 갈색까지
- 수소이온지수(pH)
- 7 · 7 (H2O, 20℃)
- 폭발한계
- 1.8 · 1.8-16%(V)
- 수용성
- 혼용 가능
- Merck
- 14 · 14,6034
- BRN
- 635746 · 635746
- Henry's Law Constant
- 2.5 · 2.5×100 mol/(m3Pa) at 25℃, Altschuh et al. (1999)
- 안정성
- 안정적인. 가연성. 강한 산화제와 호환되지 않습니다.
- 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℃
- NIST
- 3 · 3-Butyn-2-ol, 2-methyl-(115-19-5)
- EPA
- 2 · 2-Methyl-3-butyn-2-ol (115-19-5)
화학적 성질
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.
안전 및 규제
GHS 분류
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
유해성 정보
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.
안전 및 보호
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.
독성 정보
Signs and Symptoms
Cough.
Redness. Pain.
Dizziness.
안전 데이터
- wgk
- 1
- tsca
- TSCA listed
- rtecs
- ES0810000
- ridadr
- UN 1987 3/PG 2
- 독성
- LD50 orally in Rabbit: 1420 mg/kg LD50 dermal Rat > 2000 mg/kg
- HS 번호
- 29052990
- risk_code
- 10-22-41
- hazard_code
- Xn
- safety_code
- 26-39-16
- 포장분류
- II
- 위험 등급
- 3
- 기존화학 물질
- KE-23667
- 자연 발화 온도
- 662 °F
- Hazard Classifications
- Acute Tox. 4 OralEye Dam. 1Flam. Liq. 2Repr. 2STOT SE 3
- 스토리지 클래스
- 3 - Flammable liquids
화학 및 산업
용도 및 제조
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]
응용 분야
용도Stabilizer in chlorinated solvents, viscosity reducer and stabilizer, electroplating brightener, intermediate.
일반 설명Colorless to straw yellow liquid.
제조 방법
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.
상·하류 제품 정보
상류 원료
하류 제품
공급사50 곳
관련 반응
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