アセト酢酸メチル

アセト酢酸メチル · 2-アセチル酢酸メチル · 3-オキソブタン酸メチル · 1-メトキシ-1,3-ブタンジオン · 3-オキソ酪酸メチル · アセチル酢酸メチル · メチルアセトアセタート · アセト酢酸メチル, 99%

識別子と物理属性

CAS No.	105-45-3
分子式	C5H8O3
平均分子量	116.11 g/mol
単同位体質量	116.04734412 g/mol
SMILES	COC(=O)CC(C)=O
InChIKey	WRQNANDWMGAFTP-UHFFFAOYSA-N
PubChem CID	7757
ChEMBL	CHEMBL3186053
ChEBI	CHEBI:166454
EC No.	203-299-8
DTXSID	DTXSID9026716
現地名	アセト酢酸メチル

化学・物理的性質

XLogP	0
極性表面積	43.4
水素結合供与体数	0
水素結合受容体数	3
回転可能結合数	3
重原子数	8
形式電荷	0
複雑度	106
Solvents	Solvents -> Esters (<C12)
SpringerMaterials Properties	Boiling point
香料	Fragrance Ingredient (Methyl acetoacetate) -> IFRA transparency List
LogP（分配係数）	log Kow = -0.69 /Estimated/-0.26
臭い	Agreeable odor100.00%で。フレッシュフルーティーシトラスグリーン
密度	1.076 (USCG, 1999) - Denser than waterwill sink1.0762 g/cu cm at 20 °CBulk density: 9 lb/gal at 20 °CRelative density (water = 1): 1.081.076 g/mL at 25 °C (lit.)
香味料	EU Flavoring substances
Viscosity	1.704 cPa at 20 °C
Color/Form	Colorless liquid
溶解度	Soluble in 2 parts watermiscible with alcohol and etherSOLUBILITY IN WATER: 38 G/100 ML500.0 mg/mLSolubility in water, g/100ml: 50460g/L(20℃)
引火点	158 °F (USCG, 1999)170 °F (77 °C) (open cup)77 °C c.c.
沸点	336 to 338 °F at 760 mmHg (USCG, 1999)171.7 °C169.00 °C. @ 760.00 mm Hg169-170 °C/70 mmHg (lit.)
融点	-80 °C (lit.)
蒸気密度	4 (vs air)
蒸気圧	1 hPa (20 °C)
屈折率	n20/D 1.419(lit.)
貯蔵条件	2-8°C
pKa（酸解離定数）	10.67±0.46(Predicted)
外観・状態	液体
色	APHA: ≤20
pH	3.8 (863g/l, H2O, 20℃)
爆発限界	1.3-14.2%(V)
においのタイプ	フルーティーな
Merck	14,6009
BRN	506727
ヘンリー定数	6.4×100 mol/(m3Pa) at 25℃, \vS (2002)
化粧品成分の機能	香料
InChI	1S/C5H8O3/c1-4(6)3-5(7)8-2/h3H2,1-2H3
InChIKey	WRQNANDWMGAFTP-UHFFFAOYSA-N
SMILES	COC(=O)CC(C)=O
LogP（分配係数）	0.185 (est)
CAS データベース	105-45-3(CAS DataBase Reference)
NISTの化学物質情報	Butanoic acid, 3-oxo-, methyl ester(105-45-3)
EPAの化学物質情報	Methyl acetoacetate (105-45-3)

化学的特性

Colorless, clear liquid

安全性と法規制

GHS 分類	WarningH319: Causes serious eye irritation [Warning Serious eye damage/eye irritation]P264+P265, P280, P305+P351+P338, and P337+P317 (click each P-code to see the statement)This chemical does not meet GHS hazard criteria for 0.6% (12 of 1934) of reports.H319 (95.7%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
規制情報	Chemical: Butanoic acid, 3-oxo-, methyl esterCommission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)Butanoic acid, 3-oxo-, methyl ester is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Butanoic acid, 3-oxo-, methyl ester are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)Status: Active Update: 09-02-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/13864Methyl acetoacetate: Does not have an individual approval but may be used under an appropriate group standard
輸送ラベル（DOT）	Combustible Liquid
火災危険	Excerpt from ERG Guide 128 [Flammable Liquids (Water-Immiscible)]:Combustible. Above 77 °C explosive vapour/air mixtures may be formed.
火災の可能性	FIRE HAZARD: Moderate, when exposed to heat or flame.
健康有害性	May be harmful by inhalation, ingestion, or skin absorption. Causes eye irritation. May cause skin irritation. (USCG, 1999)
有害性の概要	A skin, eye, and respiratory tract irritantMay cause CNS depression[ICSC] An eye irritant[CAMEO] A severe eye irritant based on animal studies[CHEMINFO] An irritant[MSDSonline]
反応性グループ	Esters, Sulfate Esters, Phosphate Esters, Thiophosphate Esters, and Borate Esters
EC 分類	Symbol: XiR: 36S: (2)-26
Special Reports	OPDYKE DL J

用途

有機合成原料。

用途

農薬?医薬?染料?顔料原料,溶剤,樹脂安定剤

使用

Methyl acetoacetate (MAA) is a starting material for the syntheses of alpha-substituted aceto- acetic esters and cyclic compounds, e.g. pyrazole, pyrimidine and coumarin derivatives.

一般的な説明

A clear colorless liquid. Flash point 158°F. Denser than water and slightly soluble in water. Vapors heavier than air.

製法・合成法

調製方法

Methyl acetoacetate is produced by a reaction of methyl acetate with sodium methoxide.