기본 정보
- CAS
3230-69-1- 표준 SMILES
C#CC(C)(O)C=C- InChIKey
VBATUBQIYXCZPA-UHFFFAOYSA-N- 분자식
- C6H8O
- 평균 분자량
- 96.13 g/mol
- 단동위원소 질량
- 96.05751487
이름 및 식별자
- 우선 이름
- 3-Methylpent-1-en-4-yn-3-ol
- IUPAC
- 3-methylpent-1-en-4-yn-3-ol
- 현지명
- 에티닐메틸비닐카르비놀
- 영어명
- Ethynyl methyl vinyl carbinol
- 분자식
- C6H8O
- 분자량
- 96.13
이름 및 동의어
3-Methyl-1-penten-4-yn-3-ol3230-69-13-Methylpent-1-en-4-yn-3-olVBATUBQIYXCZPA-UHFFFAOYSA-DTXSID201309857RefChem:504294DTXCID50860237221-770-6InChI=1/C6H8O/c1-4-6(3,7)5-2/h1,5,7H,2H2,3H3Ethynyl methyl vinyl carbinol1-Penten-4-yn-3-ol, 3-methyl-3-Methyl-pent-4-en-1-yn-3-Ol
이름 더 보기
에티닐메틸비닐카르비놀2-Vinyl-3-butyn-2-ol1-Vinyl-1-ethynyltehanol3-Methylpenten-1-in-4-ol-33-methyl-1-penten-4-yn-3-o3-Methyl-4-penten-1-yn-3-ol3-METHYL-L-PENTEN-4-YL-3-0L4-Methyl-1-penten-3-yn-3-ol3-Methyl-1-penten-4-yl-3-ol
MFCD01709006NSC44005NSC-440053-Methyl pent-4-en-l-yn-3-0LEINECS 221-770-6NSC 44005BRN 1740552AI3-23711
데이터베이스 식별자
- CAS
3230-69-1- PubChem CID
- 97815
- DTXSID
DTXSID201309857- UNII
- TQ5V2KNZ8Z
- EC Number
- 221-770-6
- Nikkaji
- J49.976E
물성
구조 계산 물성
- XLogP
- 0.7
- 극성 표면적
- 20.2 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 1
- 회전 가능 결합 수
- 2
- 무거운 원자 수
- 7
- 형식 전하
- 0
- 복잡도
- 117
물리화학적 성질
- 녹는점
- 25 °C · 25°C (estimate)
- 끓는 점
- 63 · 63-65 °C/100 mmHg (lit.)
- 밀도
- 0.89 g/mL · 0.89 g/mL at 25 °C (lit.)
- 굴절률
- 20 · n20/D 1.446(lit.)
- 인화점
- 90 °F · 90 °F
- 산도 계수 (pKa)
- 12.53 · 12.53±0.29(Predicted)
- 물리적 상태
- 투명한 액체
- 색상
- Colorless to Light yellow to Light orange
- Specific Gravity
- 0.88 · 0.88
- InChI
- 1S/C6H8O/c1-4-6(3,7)5-2/h1,5,7H,2H2,3H3
- InChIKey
- VBATUBQIYXCZPA-UHFFFAOYSA-N
- SMILES
- CC(O)(C=C)C#C
- NIST
- 3 · 3-Methyl-1-penten-4-yn-3-ol(3230-69-1)
화학적 성질
reddish to yellow-brown liquid
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
Warning
H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]
P210, P233, P240, P241, P242, P243, P264, P270, P280, P301+P317, P303+P361+P353, P330, P370+P378, P403+P235, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 45 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
유해성 정보
Regulatory InformationREACH registered substance: 3-methylpent-1-en-4-yn-3-ol (EC: 221-770-6)
Hazard Classes and CategoriesFlam. Liq. 3 (100%)
안전 데이터
- wgk
- 1
- rtecs
- SB4950000
- ridadr
- UN 1760 8/PG 2
- 독성
- mouse,LD50,oral,1350mg/kg (1350mg/kg),Journal of Pharmacology and Experimental Therapeutics. Vol. 107, Pg. 459, 1953.
- HS 번호
- 29052900
- risk_code
- 22-36/37/38
- hazard_code
- Xn
- safety_code
- 36-37/39-26
- 포장분류
- III
- 위험 등급
- 3
- 기존화학 물질
- KE-24776
- Hazard Classifications
- Acute Tox. 4 OralFlam. Liq. 3
- 스토리지 클래스
- 3 - Flammable liquids
화학 및 산업
응용 분야
일반 설명3-Methyl-1-penten-4-yn-3-ol is an acetylenic alcohol. It reacts with ruthenium vinyl carbene to form a ten-membered η2-olefin coordinated ruthenacycle. The efficiency of different palladium catalysts for the hydrogenation of 3-methyl-1-penten-4-yn-3-ol under continuous-flow liquid-phase conditions has been evaluated. It undergoes allylic rearrangement to form cis and trans isomers of 3-methyl-2-penten-4-yn-l-ol.
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