기본 정보
- 표준 SMILES
CC(=O)C(C)(C)O- InChIKey
BNDRWEVUODOUDW-UHFFFAOYSA-N- 분자식
- C5H10O2
- 평균 분자량
- 102.13 g/mol
- 단동위원소 질량
- 102.06807956
이름 및 식별자
- 우선 이름
- 3-Hydroxy-3-methyl-2-butanone
- IUPAC
- 3-hydroxy-3-methylbutan-2-one
- 현지명
- 하이드록시-3-메틸-2-부타온
- 영어명
- 3-Hydroxy-3-methyl-2-butanone
- 분자식
- C5H10O2
- 분자량
- 102.13
이름 및 동의어
이름 더 보기
데이터베이스 식별자
- CAS
115-22-0- PubChem CID
- 8261
- DTXSID
DTXSID60870468- ChEBI
CHEBI:179407- UNII
- YYL6RC5VC2
- EC Number
- 204-073-1
- Nikkaji
- J95.395D
물성
구조 계산 물성
- XLogP
- -0.1
- 극성 표면적
- 37.3 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 2
- 회전 가능 결합 수
- 1
- 무거운 원자 수
- 7
- 형식 전하
- 0
- 복잡도
- 84
실험 및 물리화학적 성질
Kovats Retention Index
778;779
691;700
1262;1246;1238;1243;1247;1262
물리화학적 성질
- 녹는점
- 84 · 84-85 °C
- 끓는 점
- 140 · 140-141 °C (lit.)
- 밀도
- 0.971 g/mL · 0.971 g/mL at 25 °C (lit.)
- 굴절률
- 20 · n20/D 1.415(lit.)
- 인화점
- 108 °F · 108 °F
- 저장 조건
- Flammables area
- 용해도
- 클로로포름에 용해됩니다.
- 산도 계수 (pKa)
- 13.28 · 13.28±0.29(Predicted)
- 물리적 상태
- 액체
- 색상
- 무색~황색 또는 연한 빨간색으로 투명합니다.
- BRN
- 1616385 · 1616385
- InChI
- 1S/C5H10O2/c1-4(6)5(2,3)7/h7H,1-3H3
- InChIKey
- BNDRWEVUODOUDW-UHFFFAOYSA-N
- SMILES
- CC(=O)C(C)(C)O
- LogP
- 0.112 · 0.112 (est)
- EPA
- 2 · 2-Butanone, 3-hydroxy-3-methyl- (115-22-0)
화학적 성질
CLEAR COLOURLESS TO LIGHT YELLOW LIQUID
안전 및 규제
GHS 분류
GHS Classification
Warning
H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]
P210, P233, P240, P241, P242, P243, P280, P303+P361+P353, P370+P378, P403+P235, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 45 reports by companies from 2 notifications to the ECHA C&L Inventory.;Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
유해성 정보
독성 정보
안전 데이터
- wgk
- 3
- tsca
- TSCA listed
- ridadr
- UN 1224 3/PG 3
- HS 번호
- 29144000
- risk_code
- 10
- safety_code
- 23-24/25-22
- 포장분류
- III
- 위험 등급
- 3
- 기존화학 물질
- KE-20505
- Hazard Classifications
- Flam. Liq. 3
- 스토리지 클래스
- 3 - Flammable liquids
화학 및 산업
용도 및 제조
응용 분야
용도3-Hydroxy-3-methyl-2-butanone used to produce 2,5-dihydroxy-2-methyl-heptan-3-one, laboratory chemicals.
제조 방법
synthesis of 3-Hydroxy-3-methyl-2-butanone: 19ml of concentrated sulfuric acid (98wt%) was slowly mixed with 100ml of water, then 13g of yellow mercury oxide was added within 1.5h, 84g (1.0mol) of 2-methyl-3-butyn-2-ol was added dropwise to the sulfuric acid solution containing mercury oxide at 65-75°C, Then the reaction was stirred at 65-75°C for 30min, cooled to room temperature after the reaction was completed, the reaction product was subjected to suction filtration, the filtrate after suction filtration was extracted with ether (3×20ml), and the organic phase after extraction was water and hydrogen carbonate respectively. Washed with sodium solution, the washed organic phase was dried with anhydrous magnesium sulfate, and then filtered, the filtered filtrate was concentrated by rotary evaporation and then distilled, and the 140°C fraction was collected, 45.6 g of light yellow liquid was obtained as 3-hydroxy-3-methyl-2-butanone, and the yield was 32.2%.
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