기본 정보
- 표준 SMILES
CC(=O)CO- InChIKey
XLSMFKSTNGKWQX-UHFFFAOYSA-N- 분자식
- C3H6O2
- 평균 분자량
- 74.08 g/mol
- 단동위원소 질량
- 74.03677943
개요
Hydroxyacetone is a propanone that is acetone in which one of the methyl hydrogens is replaced by a hydroxy group. It has a role as a mouse metabolite, an Escherichia coli metabolite and a human metabolite. It is a primary alpha-hydroxy ketone, a primary alcohol, a member of propanones and a methyl ketone. It is functionally related to an acetone.
이름 및 식별자
- 우선 이름
- Hydroxyacetone
- IUPAC
- 1-hydroxypropan-2-one
- 현지명
- 아세틸 카빈올
- 영어명
- Hydroxyacetone
- 분자식
- C3H6O2
- 분자량
- 74.08
이름 및 동의어
Hydroxyacetone116-09-6Acetol1-hydroxypropan-2-oneAcetone alcohol2-Propanone, 1-hydroxy-1-Hydroxy-2-propanone1-HydroxyacetoneACETYLCARBINOLAcetylmethanol2-OxopropanolPyruvic alcohol
이름 더 보기
아세틸카빈올아세틸카빈올1-hydroxy-propan-2-oneHydroxyacetonHydroxypropanoneMONOHYDROXYACETONE
Hydroxy-2-propanonePyruvinalcoholHydroxymethyl methyl ketone2-Ketopropyl alcohol7I7YM0835WNSC-102497DTXSID8051590CHEBI:27957
데이터베이스 식별자
- CAS
116-09-6- PubChem CID
- 8299
- DTXSID
DTXSID8051590- ChEBI
CHEBI:27957- UNII
- 7I7YM0835W
- EC Number
- 204-124-8
- Nikkaji
- J2.470H
물성
구조 계산 물성
- XLogP
- -0.7
- 극성 표면적
- 37.3 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 2
- 회전 가능 결합 수
- 1
- 무거운 원자 수
- 5
- 형식 전하
- 0
- 복잡도
- 40.2
실험 및 물리화학적 성질
Chemical ClassesOther Classes -> Other Organic Compounds
SpringerMaterials PropertiesSchoenflies notation
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density
1.079-1.085 (20 °C)
1.082 @ 20°C
Flavoring AgentsEU Flavoring substances
Solubility
1.00E+06 mg/L @ 20 °C (exp)
Soluble in water
Soluble (in ethanol)
Boiling Point
145.00 to 146.00 °C. @ 760.00 mm Hg
145-146 °C
146 °C @760 [mm Hg]
Melting Point
-17 °C
-17 °C
Vapor Pressure
2.95 [mmHg]
2.2 [mm Hg] @20 °C
Refractive Index1.419-1.430
Physical Description
Colorless liquid with a peculiar odor; [Merck Index] Clear light yellow liquid; [Aldrich MSDS]
Liquid
Clear colourless to yellow liquid; Pungent, sweet-caramellic, somewhat choking etheral aroma
물리화학적 성질
- 녹는점
- -17 °C · -17 °C (lit.)
- 끓는 점
- 145 · 145-146 °C (lit.)
- 밀도
- 1.082 g/mL · 1.082 g/mL at 25 °C (lit.)
- 증기압
- 9.01 hPa · 9.01hPa at 25℃
- 굴절률
- 20 · n20/D 1.425(lit.)
- FEMA
- 4462 · 4462 | HYDROXYACETONE
- 인화점
- 133 °F · 133 °F
- 저장 조건
- 2 · 2-8°C
- 용해도
- 물: 섞일 수 있음
- 산도 계수 (pKa)
- 13.14 · 13.14±0.10(Predicted)
- 물리적 상태
- 투명한 액체
- 색상
- 무색 액체
- Specific Gravity
- 1.09 · 1.090 (20/4℃)
- 냄새
- 10 % · 디프로필렌 글리콜 중 10.00%. 매콤 달콤한 캐러멜의 미묘한 맛
- 냄새 유형
- 캐러멜 같은
- 수용성
- 물, 알코올, 에테르와 섞입니다.
- Merck
- 14 · 14,65
- JECFA Number
- 1945 · 1945
- BRN
- 605368 · 605368
- Henry's Law Constant
- 7.7 · 7.7×101 mol/(m3Pa) at 25℃, Lee and Zhou (1993)
- 안정성
- 안정적인. 가연성. 강한 산화제, 강산과 호환되지 않습니다. 습기로부터 보호 - 흡습성.
- InChI
- 1S/C3H6O2/c1-3(5)2-4/h4H,2H2,1H3
- InChIKey
- XLSMFKSTNGKWQX-UHFFFAOYSA-N
- SMILES
- CC(=O)CO
- LogP
- 0.3 at · 0.3 at 25℃
- NIST
- 2 · 2-Propanone, 1-hydroxy-(116-09-6)
- EPA
- 1 · 1-Hydroxyacetone (116-09-6)
화학적 성질
colourless to yellow liquid
안전 및 규제
GHS 분류
GHS Classification
This chemical does not meet GHS hazard criteria for 34.9% (114 of 327) of reports.
Warning
H226 (65.1%): Flammable liquid and vapor [Warning Flammable liquids]
P203, P210, P233, P240, P241, P242, P243, P280, P303+P361+P353, P318, P370+P378, P403+P235, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 327 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
유해성 정보
Regulatory Information
Chemical: 2-Propanone, 1-hydroxy-
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
Status: Active Update: 09-12-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/27189
Acetone alcohol: Does not have an individual approval but may be used under an appropriate group standard
Hazards SummaryMay cause irritation; [Aldrich MSDS]
Hazard Classes and CategoriesFlam. Liq. 3 (65.1%)
안전 및 보호
Protective Action Criteria (PAC)
6.0 [mg/m3]
66 [mg/m3]
400 [mg/m3]
안전 데이터
- wgk
- 1
- tsca
- TSCA listed
- rtecs
- UC2800000
- ridadr
- UN 1224 3/PG 3
- 독성
- mmo-sat 500 mg/plate ABCHA6 47,2461,83
- HS 번호
- 29144090
- risk_code
- 2017/10/16
- safety_code
- 23-24/25-5
- 포장분류
- III
- 위험 등급
- 3
- 기존화학 물질
- KE-20864
- Hazard Classifications
- Flam. Liq. 3Muta. 2
- 스토리지 클래스
- 3 - Flammable liquids
화학 및 산업
용도 및 제조
UsesUsed in organic synthesis (reagent) and peptide synthesis (protecting group); [Merck Index] Used as a solvent for nitrocellulose; [Hawley]
Use Classification
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
General Manufacturing Information2-Propanone, 1-hydroxy-: ACTIVE
응용 분야
용도Hydroxyacetone is a chemical reagent used in various organic chemical reactions. It is a component of the Mannich reaction, amino acid caalyzes direct asymmetric aldol reactions. In the pharmaceutical setting, this compound is used in the synthesis of imidazoles acting as potent and orally active antihypertensive agents. It is also used in the syntheses of 2-oxo-propionaldehyde, imidazoles, polyols, acrolein, dyes and skin tanning agents. It yields (R)-1,2-propanediol upon reduction of hydroxyacetone in the presence of a microbial cell catalyst.
일반 설명Hydroxyacetone (Acetol) is important for the manufacture of polyols, acrolein, dyes and skin tanning agents. It undergoes asymmetric reduction to yield (R)-1,2-propanediol in the presence of microbial cell catalyst.
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추가 설명
정의ChEBI: A propanone that is acetone in which one of the methyl hydrogens is replaced by a hydroxy group.
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