1,3-シクロヘキサンジオン

1,3-Cyclohexanedione

HCID 10434CAS 504-02-9

基本情報

標準SMILES
O=C1CCCC(=O)C1
InChIKey
HJSLFCCWAKVHIW-UHFFFAOYSA-N
分子式
C6H8O2
平均分子量
112.13 g/mol
単同位体質量
112.0524295

概要

Cyclohexane-1,3-dione is a cyclohexanedione carrying oxo substituents at positions 1 and 3. It is a cyclohexanedione and a beta-diketone.

名称と識別子

優先名称
1,3-Cyclohexanedione
IUPAC
cyclohexane-1,3-dione
現地名
1,3-シクロヘキサンジオン
英語名
1,3-Cyclohexanedione
分子式
C6H8O2
分子量
112.13

名称と別名

1,3-Cyclohexanedione504-02-9CYCLOHEXANE-1,3-DIONEDihydroresorcinolHydroresorcinolResorcinol, dihydro-6UK3D2BXJTDTXSID1044433NSC-57477DTXCID9024433CHEBI:17766RefChem:72549
名称をさらに表示
1,3-1,3-シクロヘキサンジオンジヒドロレゾルシノール1,3-シクロヘキサジオンジヒドロレソルシンヒドロレゾルシノールシクロヘキサン-1,3-ジオン1,3-ジケトシクロヘキサン1,3シクロヘキサンジオン1,3‐シクロヘキサンジオンCHDTECO-013NSC 57477ohexanedioneDihydroresorcin
207-980-01,3-Cyclohexandione1,3 Cyclohexanedione1,3-CyclohexanoneMFCD00001585UNII-6UK3D2BXJT1,3-Benzenediol, dihydro-cyclohexan- 1,3-dione

データベース識別子

CAS
504-02-9
PubChem CID
10434
DTXSID
DTXSID1044433
ChEMBL
CHEMBL363919
ChEBI
CHEBI:17766
UNII
6UK3D2BXJT
EC Number
207-980-0
Nikkaji
J6.214F

物性

構造計算による物性

XLogP
0
極性表面積
34.1 Ų
水素結合供与体数
0
水素結合受容体数
2
回転可能結合数
0
重原子数
8

実験および物理化学的性質

Chemical ClassesOther Classes -> Aliphatic Ketones, Other
Physical Description · 2 件

Dry Powder

Solid; [Merck Index] Light brown powder; [Alfa Aesar MSDS]

Collision Cross Section122.6 Ų [M+H]+ [CCS Type: DT; Buffer gas: N2; Ionization: ESI+; Dataset: TOXCAST; Source Identifier: DTXSID1044433]

物理化学的性質

融点
101 · 101-105 °C (lit.)
沸点
170.05 °C · 170.05°C (rough estimate)
比重(密度)
1 · 1,1 g/cm3
蒸気圧
0.018 Pa · 0.018Pa at 25℃
屈折率
1.4576 · 1.4576 (estimate)
貯蔵温度
2 °C · Store at +2°C to +8°C.

化学的性質

化学的特性pale yellow to beige powder

安全と法規制

GHS分類

GHS Classification · 5 件

This chemical does not meet GHS hazard criteria for 0.6% (1 of 168) of reports.

Danger

H302 (98.2%): Harmful if swallowed [Warning Acute toxicity, oral]

P264, P264+P265, P270, P273, P280, P301+P317, P305+P354+P338, P317, P330, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 168 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Regulatory Information · 4 件

Chemical: 1,3-Cyclohexanedione

1,3-Cyclohexanedione is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 1,3-Cyclohexanedione 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: 14-12-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/13587

1,3-Cyclohexanedione: Does not have an individual approval but may be used under an appropriate group standard

Other Safety InformationEvaluation - Chemicals that are unlikely to require further regulation to manage risks to human health
Hazards SummaryMay cause irritation; Oral LD50 (rat) = 1,600-2,500 mg/kg; Harmful by ingestion; [Alfa Aesar MSDS] See Cyclohexanone.
Hazard Classes and CategoriesAcute Tox. 4 (98.2%)

毒性情報

Adverse EffectsNeurotoxin - Acute solvent syndrome

安全データ

F
8-21
wgk
3
tsca
TSCA listed
rtecs
GV0350000
hs_code
29142900
化審法
(9)-519

化学と産業

用途と製造

U.S. Production2023: 550,000 - <1,000,000 lb
Industry UsesIntermediate
General Manufacturing Information · 2 件

Pesticide, Fertilizer, and Other Agricultural Chemical Manufacturing

1,3-Cyclohexanedione: ACTIVE

応用分野 · 4 件

用途除草剤のスルコトリオンやメソトリオンの中間体となる

用途有機合成原料。

使用1,3-Cyclohexanedione is used in organic synthesis and pharmaceutical intermediates. It is the intermediate of herbicides sulcotrione and nitrosulfonone. It is also nitisinone intermediate.

使用1,3-Cyclohexanedione can be used as a building block in the synthesis of:9-substituted 1,8-dioxo-xanthenes by reacting with unactivated aldehydes via aldol condensation/ Michael addition reaction.[(1,2,3-triazol-4-yl)methoxy-phenyl]-2H-indazolo[2,1-b]phthalazine-trione derivatives by treating with phthalhydrazide, aromatic propargyloxy aldehydes, and azides via a four-component condensation reaction.It can be also used to prepare 2-substituted adducts, which are important intermediates for the synthesis of -enaminones , polyhydroquinoline derivatives , 1,8-dioxo-dodecahydroxanthenes , spirocyclopentanols , oxathioles , and triquinanes.

調製方法 · 1 件

純化方法Crystallise the dione from *benzene. Dissolve ~50g of the diol in 140mL of *C6H6 under N2, cool, collect the solid and dry it in a vacuum desiccator overnight. It is unstable and should be stored under N2 or Ar at ~0o. [Thompson Org Synth Coll Vol III 278 1955, Beilstein 7 IV 1985.]

サプライヤー50 社

国药集团化学试剂有限公司86-21-63210123 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
衢州润东化工有限公司0570-8789886 18892685668 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
邹平铭远进出口贸易有限公司18364991597

補足説明

定義ChEBI: 1,3-Cyclohexanedione is a cyclohexanedione carrying oxo substituents at positions 1 and 3. It is a beta-diketone and a cyclohexanedione.

関連反応

501 件

関連ノート

読み込み中…