3,3,5-トリメチルシクロヘキサノン
3,3,5-Trimethylcyclohexanone
基本情報
- CAS
873-94-9- 標準SMILES
CC1CC(=O)CC(C)(C)C1- InChIKey
POSWICCRDBKBMH-UHFFFAOYSA-N- 分子式
- C9H16O
- 平均分子量
- 140.22 g/mol
- 単同位体質量
- 140.12011513
概要
structure in first source
名称と識別子
- 優先名称
- 3,3,5-Trimethylcyclohexanone
- IUPAC
- 3,3,5-trimethylcyclohexan-1-one
- 現地名
- 3,3,5-トリメチルシクロヘキサノン
- 英語名
- 3,3,5-Trimethylcyclohexanone
- 分子式
- C9H16O
- 分子量
- 140.22
名称と別名
3,3,5-TRIMETHYLCYCLOHEXANONE873-94-93,3,5-Trimethylcyclohexan-1-oneDihydroisophoroneCyclohexanone, 3,3,5-trimethyl-QXG9U7N202DTXSID5044996J68.885ADTXCID3024996RefChem:90755212-855-9Trimethylcyclohexanone
名称をさらに表示
3,3,5-トリメチルシクロヘキサノンジヒドロイソホロン3,5,5-トリメチルシクロヘキサノン1,5,5-トリメチルシクロヘキサン-3-オン3,3,5-トリメチル-1-シクロヘキサノン3，3，5トリメチルシクロヘキサノン3,3,5-トリメチルシクロヘキサン-1-オン3,5,5-Triethylcyclohexanone3,3,5-trimethyl-cyclohexanon3,3,5-trimethyi-cyclohexanone3,3,5-Trimethylcyclohexan-1-on3,3,5-Trimethyl-1-cyclohexanone
Dihydro-isophoroneEINECS 212-855-9UNII-QXG9U7N202MFCD000194663,5,5-TrimethylcyclohexanoneAI3-33978EC 212-855-93,5,5-trimethyl cyclohexanone
データベース識別子
- CAS
873-94-9- PubChem CID
- 13398
- DTXSID
DTXSID5044996- ChEMBL
CHEMBL3186483- UNII
- QXG9U7N202
- EC Number
- 212-855-9
- Nikkaji
- J68.885A
物性
構造計算による物性
- XLogP
- 2.2
- 極性表面積
- 17.1 Ų
- 水素結合供与体数
- 0
- 水素結合受容体数
- 1
- 回転可能結合数
- 0
- 重原子数
- 10
- 形式電荷
- 0
- 複雑度
- 147
実験および物理化学的性質
Chemical ClassesOther Classes -> Aliphatic Ketones, Other
Flavoring AgentsEU Flavoring substances
Physical Description
Liquid
Clear colorless liquid; [Acros Organics MSDS]
物理化学的性質
- 融点
- -10 °C · -10 °C (lit.)
- 沸点
- 188 · 188-192 °C (lit.)
- 比重(密度)
- 0.887 g/mL · 0.887 g/mL at 25 °C (lit.)
- 蒸気圧
- 60 · 60-133.36Pa at 20-30.99℃
- 屈折率
- 20 · n20/D 1.445(lit.)
- 闪点
- 150 °F · 150 °F
- 貯蔵温度
- Sealed in dry,Room Temperature
- 溶解性
- 30 g/リットル · 30g/リットル
- 外見
- clear liquid
- 色
- Colorless to Almost colorless
- 比重
- 0.889 · 0.889
- 爆発限界(explosive limit)
- 1.1 % · 1.1%(V)
- 水溶解度
- 13 g/L · 13g/L(20℃)
安全と法規制
安全情報は参考情報です。供給元の安全データシート（SDS）、適用法令、専門家による評価に代わるものではありません。
GHS分類
GHS Classification
Warning
H319 (10.6%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
P261, P264+P265, P271, P280, P304+P340, P305+P351+P338, P317, P319, P337+P317, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 1502 reports by companies from 14 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
危険有害性情報
Regulatory Information
Chemical: Cyclohexanone, 3,3,5-trimethyl-
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
Cyclohexanone, 3,3,5-trimethyl- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Cyclohexanone, 3,3,5-trimethyl- 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: 13-11-2013 https://echa.europa.eu/registration-dossier/-/registered-dossier/5246
3,3,5-Trimethylcyclohexanone: 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 Summary
Causes somnolence in inhalation lethal-concentration studies of rats; Causes changes in lung and liver weights in 4-week intermittent inhalation studies of rats; [RTECS] An irritant; Inhalation of high concentrations may cause CNS depression and asphyxiation; [Acros Organics MSDS] See Cyclohexanone.
Hazard Classes and CategoriesEye Irrit. 2A (10.6%)
毒性情報
化学と産業
用途と製造
U.S. Production2023: 50,000 - <250,000 lb
Industry UsesIntermediate
General Manufacturing Information
All Other Basic Organic Chemical Manufacturing
Cyclohexanone, 3,3,5-trimethyl-: ACTIVE
応用分野
用途有機合成原料。
使用3,3,5-Trimethylcyclohexanone is used as a raw material for chemical syntheses e,g. monomer for specialty polycarbonate (Apec®); peroxides used as polymerization initiator. It is also used in coatings and paints to provide improved leveling, gloss and surface finish.
調製方法
製造方法3,3,5-Trimethylcyclohexanone is produced by catalytic hydrogenation of iso-Phorone.
上流・下流製品情報
上流原料
下流製品
関連反応
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