2,2,4-trimethylpentane

• ChemBase编号: 106227
• 分子式: C8H18
• 平均质量: 114.22852
• 单一同位素质量: 114.14085058
• SMILES: CC(C)CC(C)(C)C
• Canonical SMILES: CC(CC(C)(C)C)C
• InChI: InChI=1S/C8H18/c1-7(2)6-8(3,4)5/h7H,6H2,1-5H3
• InChIKey: NHTMVDHEPJAVLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2,4-trimethylpentane
• IUPAC传统名: isooctane
• 别名: 2,2,4-三甲基戊烷, ACS; 2,2,4-三甲基戊烷, HPLC级; 异辛烷; 2,2,4-三甲基戊烷; 2,2,4-三甲基戊烷, 环境级; 2,2,4-三甲基戊烷; 密度标准品 692kg/m3; 2,2,4-Trimethylpentane, ACS; 2,2,4-Trimethylpentane, HPLC Grade; Isooctane; 2,2,4-Trimethylpentane; 2,2,4-Trimethylpentane; 2,2,4-Trimethylpentane, Environmental Grade; 2,2,4-TRIMETHYLPENTANE, ABSOLV GRADE; 2,2,4-TRIMETHYLPENTANE, HPLC/SPECTRO GRADE; 2,2,4-TRIMETHYLPENTANE, ACS GRADE; 2,2,4-Trimethylpentane; Density Standard 692 kg/m3

登记号

• CAS号: 540-84-1
• EC号: 208-759-1
• MDL号: MFCD00008943
• Beilstein号: 1696876
• 默克索引号: 145193
• PubChem SID: 24855659; 24881275; 24861988; 24881281; 24883752; 24859347; 162092920; 24849327; 24861594; 24861286; 24881278; 24862141
• PubChem CID: 10907
• CHEBI ID: 62805
• CHEMBL: 1797261
• Chemspider ID: 10445
• 医学主题词(MeSH): 2,2,4-trimethylpentane
• 维基百科标题: 2,2,4-Trimethylpentane

理论计算性质

• 质子受体: 0
• 质子供体: 0
• LogD (pH = 5.5): 3.5606546
• LogD (pH = 7.4): 3.5606546
• Log P: 3.5606546
• 摩尔折射率: 38.3795 cm^3
• 极化性: 15.52291 Å^3
• 极化表面积: 0.0 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Soluble in benzene, toluene, xylene, chloroform, ether, CS2, CCl4, and DMF
• 外观: APHA: ≤10; Colorless liquid; Liquid
• 熔点: -107 °C(lit.); -107.44 - -107.32°C (165.71 - 165.83 K); -107°C
• 沸点: 98-99 °C(lit.); 98-99°C; 99.05 - 99.45°C (372.2 - 372.6 K)
• 闪点: 10.4 °F; -12 °C; -7°C(19°F)
• 自燃点: 396 °C; 745 °F
• 密度: 0.692; 0.692 g/mL at 25 °C(lit.); 692 mg mL^-1
• 折射率: 1.391; 1.3910; n20/D 1.391; n20/D 1.391(lit.); n20/D 1.3915-1.3925
• 蒸汽压: 41 mmHg ( 21 °C); 5.5 kPa (at 21 °C)
• 蒸汽密度: 3.9 (vs air)
• 分配系数: 4.373
• 紫外吸收波长: 210 nm; λ: 205 nm Amax: 1.00; λ: 210 nm Amax: 0.5; λ: 210 nm Amax: 1.00; λ: 220 nm Amax: 0.14; λ: 220 nm Amax: 0.20; λ: 225 nm Amax: 0.10; λ: 230 nm Amax: 0.06; λ: 230 nm Amax: 0.10; λ: 240 nm Amax: 0.02; λ: 240 nm Amax: 0.04; λ: 250-400 nm Amax: 0.01; λ: 254 nm Amax: 0.01; λ: 255 nm Amax: 0.005
• 亨利常数: 3.0 nmol Pa^-1 kg^-1
• 气味: Odorless
• 热容: 242.49 J K^-1 mol^-1
• 标准摩尔燃烧焓 (ΔcH^o298): -5462.6–-5460.0 kJ mol^-1
• 标准摩尔生成焓 (ΔfH^o298): -260.6–-258.0 kJ mol^-1
• 标准摩尔熵 (S^o298): 328.03 J K^-1 mol^-1
• 透光率: 210 nm, ≥20%; 210 nm, ≥50%; 220 nm, ≥80%; 230 nm, ≥90%; 235 nm, ≥80%; 245 nm, ≥97%; 255 nm, ≥99%; 270 nm, ≥98%

安全信息

• RTECS编号: SA3320000
• 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: 1262; UN1262
• 德国WGK号: 2
• 联合国危险货物等级: 3
• 联合国危险货物包装类别(PG): 2; II
• 危险公开号: 11-38-50/53-65-67; R11, R38, R50/53, R65, R67
• 安全公开号: 9-16-29-33-60-61-62; S2, S16, S29, S33
• TSCA收录: 是
• 欧盟危险品索引: 601-009-00-8
• GHS危险品标识: GHS environment; GHS exclamation mark; GHS flame; GHS health hazard; GHS02; GHS07; GHS08; GHS09
• GHS警示词: DANGER; Danger
• NFPA704:
  

  4

  1

  0
• 爆炸极限: 1.1–6.0%; 6 %
• GHS危险声明: 225, 304, 315, 336, 410; H225-H304-H315-H336-H410; H225-H304-H400-H410-H315-H336
• GHS警示性声明: 210, 261, 273, 301+310, 331; P210-P241-P301+P310-P303+P361+P353-P405-P501A; P210-P261-P273-P301 + P310-P331-P501
• 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 1262 3/PG 2

产品相关信息

• 纯度: ≥98.0%; ≥99%; ≥99% (GC); ≥99.0%; ≥99.0% (GC); ≥99.5%; ≥99.5% (GC); ≥99.7%; ≥99.7% (GC); 99%; 99.5+%; 99.7+%; 99.8%; 99+%
• 级别: ACS; ACS reagent; ACS spectrophotometric grade; analytical standard; anhydrous; CHROMASOLV®; CHROMASOLV® Plus; for HPLC; for luminescence; for UV-spectroscopy; H&D Fitzgerald Ltd. Quality; HPLC; HPLC grade; JIS special grade; PRA grade; puriss. p.a.; purum; ReagentPlus®; SAJ first grade; SPECTRANAL™
• 适用性: in accordance for luminescence; passes test for IR spectroscopy; passes test for suitability for UV spectroscopy; suitable for absorption spectrum analysis
• 蒸发残渣: <0.0001%; <0.0003%; ≤0.001%
• 杂质: <0.003% water; <0.005% water(100 mL pkg); <0.01% water; <0.020% water; <1.0 ppb Fluorescence (quinine) at 365 nm; ≤0.0003 meq/g Water-soluble titr. acid; ≤0.0005% free acid (as CH3COOH); ≤0.0005% non-volatile matter; ≤0.001% free acid (as CH3COOH); ≤0.001% non-volatile matter; ≤0.002% free acid (as CH3COOH); ≤0.005% S compounds; ≤0.005% S-compounds (as S); ≤0.005% sulfur compounds (as S); ≤0.005% water (Karl Fischer); ≤0.01% S; ≤0.01% water (Karl Fischer); ≤1 ppb fluorescence (quinine) at 254 nm; ≤1 ppb fluorescence (quinine) at 365 nm; ≤5 ng/L suitability for residue analysis
• 痕量阳离子: Al: ≤0.5 mg/kg; B: ≤0.02 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; Sn: ≤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)
• 提纯方法: glass distillation
• 品质说明: for pesticide residue analysis
• λ: 1 cm path, H2O reference; H2O reference
• Halogenated residue (GC/ECD): <10 ng/L (as heptachlor epoxide); <4 μg/L (as heptachlor epoxide)
• Determination of P/N: ≤5 ng/L
• 线性分子式: (CH3)2CHCH2C(CH3)3

详细说明

Sigma Aldrich - 320676

Application
适用于农药残留分析
包装
4×4 L in glass bottle
法律信息
PESTANAL 注册商标 Sigma-Aldrich Laborchemikalien GmbH

Sigma Aldrich - 270350

包装
2 L in glass bottle

Sigma Aldrich - 34862

包装
1, 6×1, 2, 4×2, 2.5, 4×2.5, 4×4 L in glass bottle
100 mL in glass bottle
法律信息
CHROMASOLV 注册商标 Sigma-Aldrich Laborchemikalien GmbH

Sigma Aldrich - 59050

Other Notes
可适用销售限制条款

Sigma Aldrich - 155012

包装
1, 4×2, 4×4 L in glass bottle

Sigma Aldrich - 34499

Other Notes
Pertains only in Germany: unversteuert

Sigma Aldrich - 34918

Other Notes
Pertains only in Germany: unversteuert
法律信息
SPECTRANAL 商标 Sigma-Aldrich Laborchemikalien GmbH

Sigma Aldrich - 32291

Other Notes
Pertains only in Germany: unversteuert

Sigma Aldrich - 360066

包装
1, 2 L in Sure/Seal™
100 mL in Sure/Seal™

Sigma Aldrich - 258776

包装
1, 2, 2.5 L in glass bottle
20 L in steel drum
500 mL in glass bottle
法律信息
ReagentPlus 注册商标 Sigma-Aldrich Co. LLC

Sigma Aldrich - 650439

Application
适用于 HPLC、分光光度法、环境检测
包装
1, 6×1, 4, 4×4 L in glass bottle
20 L in Nowpak™
法律信息
CHROMASOLV 注册商标 Sigma-Aldrich Laborchemikalien GmbH

Sigma Aldrich - 360597

包装
1, 2, 2.5, 4×4 L in glass bottle
20 L in steel drum
500 mL in glass bottle