기본 정보
- 표준 SMILES
C=CC(C)(C)O- InChIKey
HNVRRHSXBLFLIG-UHFFFAOYSA-N- 분자식
- C5H10O
- 평균 분자량
- 86.13 g/mol
- 단동위원소 질량
- 86.07316494
개요
Methyl butenol is a colorless liquid. (USCG, 1999)
이름 및 식별자
- 우선 이름
- 2-Methyl-3-buten-2-ol
- IUPAC
- 2-methylbut-3-en-2-ol
- 현지명
- 메틸(2-)-3-부텐-2-올
- 영어명
- 2-Methyl-3-buten-2-ol
- 분자식
- C5H10O
- 분자량
- 86.13
이름 및 동의어
이름 더 보기
데이터베이스 식별자
- CAS
115-18-4、60766-00-9- PubChem CID
- 8257
- DTXSID
DTXSID3047471- ChEMBL
CHEMBL4245903- ChEBI
CHEBI:132752- UNII
- SH64HE46L9
- EC Number
- 204-068-4
- Nikkaji
- J65.753K
물성
구조 계산 물성
- XLogP
- 0.8
- 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
- 55
실험 및 물리화학적 성질
Pesticides
Agrochemicals -> Pesticide active substances
Active substance -> EU Pesticides database: Not approved
Density
0.824 (USCG, 1999) - Less dense than water; will float
0.8 g/cm³
Relative density of the vapour/air-mixture at 20 °C (air = 1): 1.06
Solubility
1000 mg/mL
Solubility in water, g/100ml at 20 °C: 19 (good)
Flash Point
56 °F (USCG, 1999)
10 °C c.c.
Boiling Point
208.4 to 210.2 °F at 760 mmHg (USCG, 1999)
97.00 to 99.00 °C. @ 760.00 mm Hg
97 °C
Melting Point
-28 °C
-28 °C
물리화학적 성질
- 녹는점
- -43 °C · -43 °C
- 끓는 점
- 98 · 98-99 °C (lit.)
- 밀도
- 0.824 g/mL · 0.824 g/mL at 25 °C (lit.)
- 증기압
- 51 mm · 51 mm Hg ( 25 °C)
- 굴절률
- 20 · n20/D 1.416(lit.)
- 인화점
- 56 °F · 56 °F
- 저장 조건
- 30 °C · Store below +30°C.
- 물리적 상태
- 액체
- 산도 계수 (pKa)
- 14.56 · 14.56±0.29(Predicted)
- 색상
- 투명하고 무색에서 아주 약간 노란색을 띤다.
- 냄새
- 10 % · 디프로필렌 글리콜 중 10.00%. 허브 흙 같은 기름진
- 수소이온지수(pH)
- 9 · 9-10 (100g/l, H2O, 20℃)
- 폭발한계
- 1.5 · 1.5-9.4%(V)
- 냄새 유형
- 약초
- 생물학적 소스
- synthetic
- BRN
- 1698263 · 1698263
- Henry's Law Constant
- 6.4 · 6.4×10-1 mol/(m3Pa) at 25℃, Iraci et al. (1999)
- 주요 응용
- 향료 및 향
- 화장품 원료 기능
- 향수
- InChI
- 1S/C5H10O/c1-4-5(2,3)6/h4,6H,1H2,2-3H3
- InChIKey
- HNVRRHSXBLFLIG-UHFFFAOYSA-N
- SMILES
- CC(C)(O)C=C
- LogP
- 0.66 at · 0.66 at 25℃
- NIST
- 3 · 3-Buten-2-ol, 2-methyl-(115-18-4)
- EPA
- 2 · 2-Methyl-3-buten-2-ol (115-18-4)
화학적 성질
Clear colourless to very slightly yellow liquid.Powerful, oily-herbaceous, somewhat earthy, fungus-like odor of considerable radiance. Poor tenacity.
안전 및 규제
GHS 분류
GHS Classification
This chemical does not meet GHS hazard criteria for 1.3% (22 of 1724) of reports.
Danger
H225 (98.7%): Highly Flammable liquid and vapor [Danger Flammable liquids]
P210, P233, P240, P241, P242, P243, P264, P264+P265, P270, P280, P301+P317, P303+P361+P353, P305+P351+P338, P330, P337+P317, P370+P378, P403+P235, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 1724 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Danger
유해성 정보
Regulatory Information
Chemical: 3-Buten-2-ol, 2-methyl-
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
2007/442
Status: Active Update: 25-06-2012 https://echa.europa.eu/registration-dossier/-/registered-dossier/11701
2-Methyl-3-buten-2-ol: Does not have an individual approval but may be used under an appropriate group standard
Fire Hazards
Special Hazards of Combustion Products: Vapor may travel considerable distance to a source of ignition and flash back. (USCG, 1999)
Highly flammable. Heating will cause rise in pressure with risk of bursting. Vapour/air mixtures are explosive.
Hazards Summary
An eye but not skin irritant in rabbits; Not a skin sensitizer in guinea pig maximization test; [IUCLID] Causes degenerative changes to brain, liver changes, changes in liver and kidney weights, and effects on transaminases in repeated-dose oral studies of rats; [RTECS] A mucous membrane and upper respiratory tract 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 system; [CHRIS] An eye irritant; [ICSC] May cause mild skin irritation; A strong eye irritant; Toxic by ingestion; [Alfa Aesar MSDS]
Reactivity Profile
An unsaturated aliphatic/alcohol. The unsaturated aliphatic hydrocarbons are generally much more reactive than the alkanes, which are saturated aliphatic hydrocarbons. Strong oxidizers may react vigorously with them. Reducing agents can react exothermically to release gaseous hydrogen. 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 may be ineffective.
Use carbon dioxide, dry powder. In case of fire: keep drums, etc., cool by spraying 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. Give one or two glasses of water to drink. Seek medical attention if you feel unwell.
Spillage Disposal
Remove all ignition sources. Evacuate danger area! Consult an expert! Personal protection: complete protective clothing including self-contained breathing apparatus. 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. Sore throat.
Redness.
안전 데이터
- wgk
- 1
- tsca
- TSCA listed
- rtecs
- EM9472000
- ridadr
- UN 1987 3/PG 2
- 독성
- LD50 orally in Rabbit: 1800 mg/kg
- HS 번호
- 29052990
- risk_code
- 11-22-36
- hazard_code
- F,Xn,F++
- safety_code
- 16-26-36
- 포장분류
- II
- 위험 등급
- 3
- 기존화학 물질
- KE-23622
- 자연 발화 온도
- 380 °C
- Hazard Classifications
- Acute Tox. 4 OralEye Irrit. 2Flam. Liq. 2Skin Irrit. 2
- 스토리지 클래스
- 3 - Flammable liquids
화학 및 산업
약리 정보
용도 및 제조
응용 분야
용도2-Methyl-3-buten-2-ol was used to study the kinetics of the gas-phase reaction of OH radicals with 3-methyl-2-butenal.
일반 설명Colorless liquid.
상·하류 제품 정보
하류 제품
공급사50 곳
관련 반응
연결된 노트
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