3,3,5-Trimethylcyclohexanone (HCID 13398)

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 Å²
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 · 2 件

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℃)
BRN: 507452 · 507452
InChI: 1S/C9H16O/c1-7-4-8(10)6-9(2,3)5-7/h7H,4-6H2,1-3H3
InChIKey: POSWICCRDBKBMH-UHFFFAOYSA-N
SMILES: CC1CC(=O)CC(C)(C)C1
LogP: 2.2 · 2.2-2.6 at 25℃
CAS データベース: 873 · 873-94-9(CAS DataBase Reference)
NISTの化学物質情報: 3 · Cyclohexanone, 3,3,5-trimethyl-(873-94-9)
EPAの化学物質情報: 3 · Cyclohexanone, 3,3,5-trimethyl- (873-94-9)

化学的性質

化学的特性Colorless oily liquid. B.P. 167°C. Very slightly soluble in water, soluble in alcohol and oils.

安全と法規制

GHS分類

GHS Classification · 4 件

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 · 5 件

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 · 1 件

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

Adverse EffectsNeurotoxin - Acute solvent syndrome

Toxicity DataLC50 (rat) = 14,200 mg/m3

安全データ

wgk: 1
tsca: TSCA listed
rtecs: GW2185000
hs_code: 29142200
risk_code: 37/38-41-36/37/38-36/37
化審法: (3)-2391
消防法: 危-4-2-III
hazard_code: Xi
safety_code: 26-39-28A
Hazard Classifications: Eye Irrit. 2STOT SE 3
ストレージクラス: 10 - Combustible liquids

化学と産業

用途と製造

U.S. Production2023: 50,000 - <250,000 lb

Industry UsesIntermediate

General Manufacturing Information · 2 件

All Other Basic Organic Chemical Manufacturing

Cyclohexanone, 3,3,5-trimethyl-: ACTIVE

応用分野 · 2 件

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.