cyclohexanone

• ChemBase编号: 1825
• 分子式: C6H10O
• 平均质量: 98.143
• 单一同位素质量: 98.07316494
• SMILES: O=C1CCCCC1
• Canonical SMILES: O=C1CCCCC1
• InChI: InChI=1S/C6H10O/c7-6-4-2-1-3-5-6/h1-5H2
• InChIKey: JHIVVAPYMSGYDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: cyclohexanone
• IUPAC传统名: ANON; cyclohexanone
• 别名: 环己酮; 环己酮, ACS; oxocyclohexane; pimelic ketone; ketohexamethylene; cyclohexyl ketone; ketocyclohexane; hexanoe; Hydrol-e; Sextone; K; Cyclohexanone; Cyclohexanone, ACS; Cyclohexanone; CYCLOHEXANONE ACS REAGENT GRADE

登记号

• CAS号: 108-94-1
• EC号: 203-631-1
• MDL号: MFCD00001625
• Beilstein号: 385735
• 默克索引号: 142726
• PubChem SID: 24845302; 24901934; 160965280; 24864732; 46505038; 24867890; 24892304; 24857528; 24857531
• PubChem CID: 7967
• CHEBI ID: 17854
• CHEMBL: 18850
• Chemspider ID: 7679
• DrugBank ID: DB02060
• FEMA编号: 3909
• KEGG ID: C00414
• 美国药典/FDA物质标识码: 5QOR3YM052
• 维基百科标题: Cyclohexanone
• Flavis Number: 7.148

理论计算性质

JChem

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 1.4881942
• LogD (pH = 7.4): 1.4881942
• Log P: 1.4881942
• 摩尔折射率: 28.2474 cm^3
• 极化性: 11.123001 Å^3
• 极化表面积: 17.07 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 1.03
• LOG S: -0.7
• 溶解度: 1.96e+01 g/l

分子性质

理化性质

• 溶解度: 25 mg/mL at 25 oC [YALKOWSKY,SH & DANNENFELSER,RM (1992)]; 90 g/L in water; Miscible in all organic solvents
• 外观: APHA: ≤10; Colorless liquid; Liquid
• 熔点: -26°C; -28.9 °C; -47 °C; -47 °C(lit.)
• 沸点: 153 - 156 °C at 1013 hPa; 154-156°C; 155 °C(lit.); 155.65 °C
• 闪点: 111.2 °F; 43 °C (closed cup); 44 °C; 47°C(116°F)
• 自燃点: 788 °F; ca. 430 °C
• 密度: .946 - .947 g/cm^3 at 20 °C; 0.947 g/mL at 25 °C(lit.); 0.9478; 0.9478 g/mL, liquid; 0.948
• 折射率: 1.447; 1.4507; n20/D 1.450; n20/D 1.450(lit.); n20/D 1.451
• 蒸汽压: 3.4 mmHg ( 20 °C); 4.5 hPa at 20 °C
• 蒸汽密度: 3.38 (air = 1); 3.4 (vs air)
• 疏水性(logP): 0.81 [HANSCH,C ET AL. (1995)]
• 粘度: 2.02 cP at 25 °C
• 标准摩尔燃烧焓 (ΔcH^o298): -3519.3 kJmol^-1
• 标准摩尔生成焓 (ΔfH^o298): -270.7 kJ mol^-1
• 标准摩尔熵 (S^o298): +229.03 J.K^-1.mol^-1

安全信息

• 保存条件: Room Temperature (15-30°C)
• RTECS编号: GW1050000
• 欧盟危险性物质标志: 易燃性(Flammable) (F); 环境危害性(Nature polluting) (N); X; 有害性(Harmful) (Xn)
• 联合国危险货物编号: 1915; UN1915
• 德国WGK号: 1
• 联合国危险货物等级: 3
• 联合国危险货物包装类别(PG): 3; III
• 澳大利亚Hazchem: 3Y
• 危险公开号: 10-20; 10-20/21/22-38-41; R:10-20-53; R10, R20
• 安全公开号: 2-25; 25; 26-36/37/39; S:23-25-29; S2, S25
• 欧盟危险货物分类: F1
• 欧盟危险识别号(EUHIN): 3B
• 美国ERG指导号: 127
• TSCA收录: 是
• GHS危险品标识: GHS02; GHS05; GHS07
• GHS警示词: Danger; Warning
• NFPA704:
  

  2

  1
• 爆炸极限: 1.1 %, 100 °F; 9.4 %
• GHS危险声明: H226-H302 + H312 + H332-H315-H318; H226-H332
• GHS警示性声明: P210-P241-P261-P303+P361+P353-P403+P235-P501A; P280-P305 + P351 + P338
• 个人保护装置: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1915 3/PG 3

药理学性质

• 过敏源: no known allergens

产品相关信息

• 纯度: ≥99%; ≥98.0%; ≥99.0%; ≥99.5%; ≥99.5% (GC); ≥99.9%; ≥99.9% (GC); 99.8%; 99+%
• 级别: ACS; ACS reagent; analytical standard; JIS special grade; puriss.; puriss. p.a.; REAGENT; ReagentPlus®; SAJ first grade; Selectophore™
• 包装: ampule of 1000 mg
• 适用性: GC-Headspace tested
• 蒸发残渣: ≤0.05%
• 杂质: ≤0.05% water; ≤0.1% water; ≤0.2% water (Karl Fischer); ≤0.5% water
• 痕量阳离子: Al: ≤0.5 mg/kg; Ba: ≤0.1 mg/kg; Bi: ≤0.1 mg/kg; Ca: ≤0.5 mg/kg; Cd: ≤0.05 mg/kg; Co: ≤0.02 mg/kg; Cr: ≤0.02 mg/kg; Cu: ≤0.02 mg/kg; Fe: ≤0.1 mg/kg; K: ≤0.5 mg/kg; Li: ≤0.1 mg/kg; Mg: ≤0.1 mg/kg; Mn: ≤0.02 mg/kg; Mo: ≤0.1 mg/kg; Na: ≤0.5 mg/kg; Ni: ≤0.02 mg/kg; Pb: ≤0.1 mg/kg; Sr: ≤0.1 mg/kg; Zn: ≤0.1 mg/kg
• 有效期: (limited shelf life, expiry date on the label)
• 线性分子式: C6H10(=O)

详细说明

MP Biomedicals - 02194040

ACS Reagent Grade
Purity: >99%

DrugBank - DB02060

• Drug Groups: experimental
• Description: Cyclohexanone (also known as oxocyclohexane, pimelic ketone, ketohexamethylene, cyclohexyl ketone or ketocyclohexane) is a six-carbon cyclic molecule with a ketone functional group. It is a colorless, oily liquid with an acetone-like smell.
• External Links: Wikipedia

Sigma Aldrich - W390909

包装
1 kg in glass bottle
10 kg in steel drum
1 sample in glass bottle
25 kg in comp drum

Sigma Aldrich - 29135

General description
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Other Notes
用于制备微电极离子选择性膜的溶剂；比其他溶剂的挥发性低1
法律信息
Selectophore 商标 Sigma-Aldrich GmbH

Sigma Aldrich - C102180

包装
1, 4 L in glass bottle
17 L in steel drum
25 mL in glass bottle
法律信息
ReagentPlus 注册商标 Sigma-Aldrich Co. LLC

Sigma Aldrich - 398241

包装
2 L in glass bottle
25, 500 mL in glass bottle

Sigma Aldrich - 442532

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