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하이드록시-3-메틸-2-부타온

3-Hydroxy-3-methyl-2-butanone

HCID 8261
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기본 정보이름 및 식별자물성안전 및 규제화학 및 산업관련 반응화합물 노트
부분 구조 검색유사 구조 찾기

기본 정보

CAS
115-22-0
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

3-HYDROXY-3-METHYL-2-BUTANONE115-22-03-hydroxy-3-methylbutan-2-one2-Butanone, 3-hydroxy-3-methyl-3-MethylacetoinMethylacetoinDimethylacetylcarbinol1-Hydroxy-1-methylethyl methyl ketone2-Hydroxy-2-methyl-3-butanone2-Methyl-2-hydroxybutan-3-one3-hydroxy-3-methyl-butan-2-oneMFCD00004460
이름 더 보기
3-하이드록시-3-메틸-2-뷰탄온3-하이드록시-3-메틸-2-부타논3-히드록시-3-메틸-2-부타논하이드록시-3-메틸-2-부타온3-HYDROXY-3-METHYL-22-Methylbutan-2-ol-3-one3-Hydroxy-3-methylbutanone3-hydroxy-3-methyl-2-butanon
Acetyldimethylcarbinol3-methyl-3-hydroxy-2-butanoneNSC 5576EINECS 204-073-1NSC-5576AKOS0091570703-Hydroxy-3-methyl-2-butanone, 95% anhydrous basis3-Hydroxy-3-ethylbutanone

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 물성보충 중

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

Physical DescriptionColorless liquid; [Alfa Aesar MSDS]
Kovats Retention Index · 3건

778;779

691;700

1262;1246;1238;1243;1247;1262

물리화학적 성질

녹는점
84 · 84-85 °C
끓는 점
138 °C · 138 °C
밀도
0.96 · 0.96
굴절률
1.42 · 1.42
인화점
42 °C · 42 °C
저장 조건
Flammables area
용해도
클로로포름에 용해됩니다.
산도 계수 (pKa)
13.28 · 13.28±0.29(Predicted)
물리적 상태
clear liquid
색상
Colorless to Light yellow
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

안전 및 규제

안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.

GHS 분류

GHS Classification · 5건

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

Hazards SummaryAn irritant; [Alfa Aesar MSDS] See Diacetone alcohol.
Hazard Classes and CategoriesFlam. Liq. 3 (100%)

독성 정보

Adverse EffectsNeurotoxin - Acute solvent syndrome

안전 데이터

wgk
3
tsca
TSCA listed
ridadr
UN 1224 3/PG 3
HS 번호
2914400090
risk_code
10
safety_code
23-24/25-22
포장분류
III
위험 등급
3
기존화학 물질
KE-20505
Hazard Classifications

화학 및 산업

용도 및 제조

General Manufacturing Information2-Butanone, 3-hydroxy-3-methyl-: ACTIVE

응용 분야

용도3-Hydroxy-3-methyl-2-butanone used to produce 2,5-dihydroxy-2-methyl-heptan-3-one, laboratory chemicals.

제조 방법 · 1건

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%.

상·하류 제품 정보

하류 제품

메틸(3-)-3-부텐-2-온2,3,3-트리메틸-5-메톡시-3H-인돌4,5,5-트리메틸-2-옥소-2,5-디히드로-3-푸란카르보니트릴Butanenitrile, 3-amino-2,2-dimethyl-

관련 반응

30건
반응 기록 만들기
HRID 88928 반응식
HRID 88928반응물로Training data from https://doi.org/10.1039/C8SC04228D (2/10)
HRID 127151 반응식
HRID 127151반응물로uspto-grants-1981_03
HRID 127152 반응식
HRID 127152반응물로uspto-grants-1981_03
HRID 311224 반응식
HRID 311224반응물로Training data from https://doi.org/10.1039/C8SC04228D (8/10)
HRID 347700 반응식
HRID 347700반응물로uspto-grants-2007_02
HRID 586256 반응식
HRID 586256반응물로uspto-grants-2005_08
HRID 689401 반응식
HRID 689401반응물로Training data from https://doi.org/10.1039/C8SC04228D (3/10)
HRID 861000 반응식
HRID 861000반응물로uspto-grants-2006_12
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화합물 노트

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더보기
새 노트새 반응견적 요청하기
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

Flam. Liq. 3
스토리지 클래스
3 - Flammable liquids