1,1-ジメトキシ-3-ブタノン

4,4-Dimethoxy-2-butanone

HCID 228548CAS 5436-21-5
部分構造検索類似構造を探す

基本情報

標準SMILES
COC(CC(C)=O)OC
InChIKey
PJCCSZUMZMCWSX-UHFFFAOYSA-N
分子式
C6H12O3
平均分子量
132.16 g/mol
単同位体質量
132.07864424

概要

4,4-Dimethoxy-2-butanone is a ketone.

名称と識別子

優先名称
4,4-Dimethoxy-2-butanone
IUPAC
4,4-dimethoxybutan-2-one
現地名
1,1-ジメトキシ-3-ブタノン
英語名
Acetylacetaldehyde dimethyl acetal
分子式
C6H12O3
分子量
132.16

名称と別名

4,4-dimethoxybutan-2-one4,4-Dimethoxy-2-butanoneAcetylacetaldehyde dimethyl acetal2-Butanone, 4,4-dimethoxy-1,1-Dimethoxy-3-butanoneAcetoacetaldehyde dimethyl acetal3-Oxobutyraldehyde dimethyl acetal4,4-DimethoxybutanoneFormylacetone dimethyl acetalAcetylacetaldehyddimethylacetal3-Oxobutanal dimethyl acetal3-Ketobutyraldehyde dimethylacetal
名称をさらに表示
1,1-ジメトキシ-3-ブタノン3-オキソブチルアルデヒドジメチルアセタール4,4-ジメトキシ-2-ブタノン4,4-ジメトキシブタン-2-オンアセトアセトアルデヒドジメチルアセタール3-オキソブタナールジメチルアセタール4,4-ジメトキシブタノン アセチルアセトアルデヒドジメチルアセタールアセチルアセトアルデヒドジメチルアセタール4,4-ジメトキシー2-ブタノンアセチルアセトアルデヒドジメチルアセタール, TECH.アセチルアセトアルデヒドジメチルアセタール/ TECH.アセチルアセトアルデヒドジメチルアセタール, tech., 90%KBAAADMA4,4-dimethoxybutanon4,4-Dimethoxy-2-butanone (DMB)3-OXOBUTYRALDEHYDE DIMETHYLACETALFADMA
Acetoacetaldehyde, 1-(dimethyl acetal)FEMA No. 3381beta-Oxobutyraldehyde dimethyl acetalNSC 21538NSC 59721Acetoacetaldehyde 1-(dimethyl acetal)UNII-0IZ188B2ZAEINECS 226-605-1

データベース識別子

CAS
5436-21-5
PubChem CID
228548
DTXSID
DTXSID8052196
ChEBI
CHEBI:173539
UNII
0IZ188B2ZA
EC Number
226-605-1
Nikkaji
J150.136D

物性

構造計算による物性

XLogP
-0.3
極性表面積
35.5 Ų
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
4
重原子数
9

実験および物理化学的性質

Chemical ClassesOther Classes -> Other Organic Compounds
SpringerMaterials PropertiesChemical shift
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.993-0.998
Flavoring AgentsEU Flavoring substances
Solubility · 2 件

slightly

(in ethanol)

物理化学的性質

融点
-82 °C · -82 °C
沸点
70 · 70-73 °C/20 mmHg (lit.)
比重(密度)
0.996 g/mL · 0.996 g/mL at 25 °C (lit.)
屈折率
20 · n20/D 1.414(lit.)
FEMA
3381 · 3381 | 3-OXOBUTANAL DIMETHYL ACETAL
闪点
121 °F · 121 °F

化学的性質

化学的特性Clear colorless to yellow liquid

安全と法規制

GHS分類

GHS Classification · 5 件

This chemical does not meet GHS hazard criteria for 5.6% (89 of 1598) of reports.

Warning

H226 (94.4%): 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 1598 reports by companies from 7 notifications to the ECHA C&L Inventory.

危険有害性情報

Regulatory Information · 4 件

Chemical: 2-Butanone, 4,4-dimethoxy-

2-Butanone, 4,4-dimethoxy- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 2-Butanone, 4,4-dimethoxy- 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: 25-01-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/27682

2-Butanone, 4,4-dimethoxy-: Does not have an individual approval but may be used under an appropriate group standard

Hazards SummaryCauses somnolence and convulsions in oral lethal-dose studies of rats; [RTECS] Safe when used as a flavoring agent in food; [JECFA] May cause irritation; [Sigma-Aldrich MSDS] See 2-Butanone.
Hazard Classes and CategoriesFlam. Liq. 3 (94.4%)

安全データ

wgk
2
tsca
TSCA listed
rtecs
EL7592500
ridadr
UN 1989 3/PG 3
hs_code
29145000
risk_code
10

化学と産業

薬理情報

Cellular LocationsCytoplasm

用途と製造

UsesUsed as a flavoring agent; [FDA]
U.S. Production2020: 167,993 lb
Use Classification · 3 件

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

Flavoring Agents -> JECFA Flavorings Index

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

General Manufacturing Information2-Butanone, 4,4-dimethoxy-: ACTIVE
応用分野 · 2 件

使用Acetaldehyde dimethyl acetal is used as a flavoring agent. It is also used in the preparation of (R)-4,4-dimethoxy-2-butanol, pyrazoles and pyrimidines. Further, it is used in the preparation of N,N-diethyl-[2-(4-fluorophenyl)-5-methylpyrazolo[1,5-a]-pyrimidin-3-yl]acetamide and acetoacetaldehyde.

一般的な説明4,4-Dimethoxy-2-butanone (Acetylacetaldehyde dimethylacetal) is a ketone.

上流・下流製品情報

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