hexane

• ChemBase编号: 2482
• 分子式: C6H14
• 平均质量: 86.17536
• 单一同位素质量: 86.10955045
• SMILES: CCCCCC
• Canonical SMILES: CCCCCC
• InChI: InChI=1S/C6H14/c1-3-5-6-4-2/h3-6H2,1-2H3
• InChIKey: VLKZOEOYAKHREP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: hexane
• IUPAC传统名: hexane
• 别名: 正己烷, HPLC级; 己烷, 异构体混合物; 正己烷, 光谱级; 己烷, 异构体混合物, ACS; 己烷分馏物; 正己烷; 己烷; 正己烷; 正己烷, 环境级; 正己烷, 无水; n-Hexane, HPLC Grade; Hexanes, mixed isomers; n-Hexane, Spectrophotometric Grade; Hexanes, mixed isomers, ACS; Hexane; Hexane; Esani; Gettysolve-B; n-HEXANE; N-HEXANE 95%, ACS GRADE; N-HEXANE 95%, HPLC/SPECTRO GRADE; N-HEXANE 95%, GC GRADE; N-HEXANE 99%, CERTIFIED GRADE; Hexane Fraction; n-Hexane; Hexane; n-Hexane; n-Hexane, Environmental Grade; n-Hexane, anhydrous

登记号

• CAS号: 110-54-3; 92112-69-1
• EC号: 203-777-6; 295-570-2
• MDL号: MFCD02179311; MFCD00009520
• Beilstein号: 1730733
• 默克索引号: 144694
• PubChem SID: 24861590; 24874626; 160965932; 24883762; 24867929; 24874634; 24874652; 24859348; 24861114; 46507914; 24874622; 24854956; 24849627; 24856378; 24874637; 24857835; 24848407; 24874636
• PubChem CID: 8058
• CHEBI ID: 29021
• CHEMBL: 15939
• Chemspider ID: 7767
• DrugBank ID: DB02764
• Gmelin ID: 1985
• KEGG ID: C11271
• 医学主题词(MeSH): n-hexane
• 美国药典/FDA物质标识码: 2DDG612ED8
• 维基百科标题: Hexane

理论计算性质

JChem

• 质子受体: 0
• 质子供体: 0
• LogD (pH = 5.5): 3.1311378
• LogD (pH = 7.4): 3.1311378
• Log P: 3.1311378
• 摩尔折射率: 29.4082 cm^3
• 极化性: 11.829248 Å^3
• 极化表面积: 0.0 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 4.02
• LOG S: -3.41
• 溶解度: 3.33e-02 g/l

分子性质

理化性质

• 溶解度: 0.0095 mg/mL at 25 oC [MCAULIFFE,C (1966)]; 9.5 mg L^-1 in water
• 外观: Colorless liquid; Liquid; Liquid, Distilled in Glass; Liquid, Mixture of 5 Isomers
• 熔点: -95 °C (-139 °F); -95 °C(lit.); -95°C; -96.15 - -94.15°C (177 - 179 K)
• 沸点: 65-70°C; 66-70 °C; 68.45 - 69.05°C (341.6 - 342.2 K); 69 °C (156 °F); 69 °C; 69 °C(lit.); 69°C
• 闪点: <-23°C(-9°F); -14.8 °F; -15 °F; -23°C(-9°F); -23°C(-9F); -26 °C; -26.0 °C
• 自燃点: 225 °C (447 °F); 234.0 °C; 453 °F
• 密度: .6548 g mL^-1; 0.659; 0.659 g/mL at 25 °C(lit.); 0.66 at 20 °C (water = 1); 0.67; 0.67 g/mL at 20 °C
• 折射率: 1.375; 1.3750; 1.3795; n20/D 1.3745-1.3755; n20/D 1.375; n20/D 1.375(lit.); n20/D 1.376; n20/D 1.38
• 蒸汽压: ~132 mmHg ( 20 °C); 124 mm Hg at 20 °C, 150 mm Hg at 24.8 °C; 17.60 kPa (at 20.0 °C); 256 mmHg ( 37.7 °C); 5.2 psi ( 37.7 °C)
• 蒸汽密度: ~3 (vs air); 2.97 (air = 1)
• 分配系数: 3.764
• 紫外吸收波长: 200 nm; λ: 195 nm Amax: 1.0; λ: 195 nm Amax: 1.00; λ: 200 nm Amax: ≤0.70; λ: 200 nm Amax: 0.50; λ: 210 nm Amax: 0.20; λ: 210 nm Amax: 0.3; λ: 210 nm Amax: 0.30; λ: 220 nm Amax: 0.05; λ: 220 nm Amax: 0.1; λ: 220 nm Amax: 0.10; λ: 225 nm Amax: ≤0.10; λ: 230 nm Amax: 0.03; λ: 230 nm Amax: 0.05; λ: 240 nm Amax: 0.016; λ: 240 nm Amax: 0.02; λ: 250 nm Amax: ≤0.01; λ: 250 nm Amax: 0.005; λ: 250 nm Amax: 0.01; λ: 250-400 nm Amax: 0.01; λ: 260 nm Amax: 0.003; λ: 280-400 nm Amax: 0.005
• 疏水性(logP): 3.90 [HANSCH,C ET AL. (1995)]
• 亨利常数: 7.6 nmol Pa^-1 kg^-1
• 粘度: 294 μPa s
• 气味: Petrolic
• 热容: 265.2 J K^-1 mol^-1
• 标准摩尔燃烧焓 (ΔcH^o298): -4180–-4140 kJ mol^-1
• 标准摩尔生成焓 (ΔfH^o298): -199.4–-198.0 kJ mol^-1
• 标准摩尔熵 (S^o298): 296.06 J K^-1 mol^-1
• 荧光: λex 200-600; λem 300-800 nm
• 透光率: 200 nm, ≥20%; 210 nm, ≥50%; 220 nm, ≥20%; 225 nm, ≥75%; 225 nm, ≥80%; 250 nm, ≥95%; 250 nm, ≥98%

安全信息

• 保存条件: Room Temperature (15-30°C)
• RTECS编号: MN9275000
• 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: 1208; UN1208
• 德国WGK号: 2; 3
• 联合国危险货物等级: 3
• 联合国危险货物包装类别(PG): 2; II
• 澳大利亚Hazchem: 3YE
• 危险公开号: 11-38-48/20-51/53-62-65-67; 11-38-48/20-62-51/53-65-67; R:11-38-48/20-51/53-62-65-67; R11, R38, R48/20, R51/53, R62, R65, R67
• 安全公开号: 2-9-16-29-33-36/37-61-62; 36/37-61-62; 7/9-16-23-26-33-36/37-57-60-62; 9-16-29-33-36/37-61-62; S:9-16-29-33-61-36/37; S2, S16, S29, S33, S36/37
• 欧盟危险货物分类: F1
• 欧盟危险识别号(EUHIN): 3B
• 美国ERG指导号: 128
• TSCA收录: 是
• 欧盟危险品索引: 601-037-00-0
• 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

  2

  0
• 半数致死量: 25 g kg^-1 (oral, rat)
• 爆炸极限: 1.2–7.7%; 7.7 %
• GHS危险声明: 225, 304, 315, 336, 373, 411; H225-H304-H315-H336-H361f-H373-H411; H225-H304-H361-H373-H315-H336-H411
• GHS警示性声明: 210, 261, 273, 281, 301+310, 331; P210-P241-P301+P310-P303+P361+P353-P405-P501A; P210-P261-P273-P281-P301 + P310-P331
• 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 1208 3/PG 2

产品相关信息

• 纯度: (60+% n-hexane); ≥95%; ≥95% (GC); ≥95.0%; ≥95.0% (GC); ≥96.0%; ≥97%; ≥97.0% (GC); ≥98.0% (GC); ≥98.5% (sum of isomers, GC); ≥99%; ≥99% (GC); ≥99.0%; ≥99.0% (GC); ≥99.7% (GC); 95%; 95% min; 95+%; 98.5+%; 99%
• 级别: absolute; ACS; analytical standard; anhydrous; B&J Brand (product of Burdick & Jackson); CHROMASOLV®; CHROMASOLV® Plus; for analysis of dioxins, furans and PCB; for HPLC; for luminescence; for preparative liquid chromatography; for protein sequence analysis; for residue analysis; for residue analysis ( of high-volatile halogenated hydrocarbons); for UV-spectroscopy; HPLC; JIS special grade; Laboratory Reagent; LC-MS CHROMASOLV®; P CHROMASOLV®; puriss.; puriss. p.a.; purum; ReagentPlus®; SAJ first grade; spectrophotometric grade; TraceSELECT®
• 包装: ampule of 1000 mg; packaged under Argon in resealable ChemSeal? bottles
• 适用性: passes test for GC-MS of dioxins, furans, PCBs; passes test for reaction against H2SO4; passes test for suitability for LC-MS; suitable for 1000 per JIS; suitable for 300 per JIS; suitable for 3000 per JIS; suitable for 5000 per JIS; suitable for determination of dioxins; suitable for PCB analysis; suitable for residual phthalate analysis
• 蒸发残渣: <0.0001%; <0.0003%; <0.0005%; ≤0.0005%; ≤0.001%; ≤0.0015%
• 杂质: <0.001% water; <0.005% water(100 mL pkg); <0.01% water; <0.02% water; <0.020% water; ≤0.0001% thiophene; ≤0.0005% free alkali (as NH3); ≤0.0005% non volatile matter; ≤0.0005% non-volatile matter; ≤0.001% free acid (as CH3COOH); ≤0.001% non-volatile matter; ≤0.0015% non-volatile matter; ≤0.002% free acid (as CH3COOH); ≤0.005% aromatics (as benzene); ≤0.005% S-compounds (as S); ≤0.005% sulfur compounds (as S); ≤0.01% aromatic substances (as C6H6); ≤0.01% water; ≤0.01% water (Karl Fischer); ≤0.02% water (Karl Fischer); ≤0.05% water; ≤1 ppm higher-boiling impurities (GC); ≤5 ng/L suitability for residue analysis; ≥96% n-hexane (GC); thiophene, in accordance
• 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: ≤0.1 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: ≤0.1 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: ≤0.1 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)
• 品质说明: for pesticide residue analysis; over molecular sieve (H2O ≤0.01%); Routine
• λ: 1 cm path, H2O reference; H2O reference
• Halogenated residue (GC/ECD): <10 ng/L (as heptachlor epoxide)
• Determination of P/N: ≤5 ng/L
• 线性分子式: CH3(CH2)4CH3

详细说明

Sigma Aldrich - 52790

Other Notes
可能实行销售限制

Sigma Aldrich - 34986

法律信息
CHROMASOLV 注册商标 Sigma-Aldrich Laborchemikalien GmbH

Sigma Aldrich - 52749

General description
用 GC/ECD 分析时，在林丹到 DDT 的保留时间范围内没有响应信号超过 5ng/l 林丹的杂质存在

Sigma Aldrich - 52770

General description
可能含有微量苯

Sigma Aldrich - 52756

General description
用 GC/ECD 检测（从二氯甲烷到五氯乙烷）相关的保留体积范围。无任何杂质的单个响应信号高于 5μg/L。

Sigma Aldrich - 248878

包装
1, 2, 4×4 L in glass bottle

Sigma Aldrich - 208752

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

Sigma Aldrich - 439177

包装
4×4 L in PVC coated
聚合物涂覆瓶包装
法律信息
CHROMASOLV 注册商标 Sigma-Aldrich Laborchemikalien GmbH

Sigma Aldrich - 52765

Other Notes
可能实行销售限制

Sigma Aldrich - 675393

包装
4, 4×4 L in PVC coated

Sigma Aldrich - 270504

包装
1, 6×1, 2, 4×2 L in glass bottle
20 L in Nowpak™
4×4 L in PVC coated
4×4 L in glass bottle
100 mL in glass bottle
200 L in Pure-Pac™ 1
法律信息
CHROMASOLV 注册商标 Sigma-Aldrich Laborchemikalien GmbH

Sigma Aldrich - 296090

包装
1, 6×1, 2 L in Sure/Seal™
100 mL in Sure/Seal™

Sigma Aldrich - 139386

包装
100, 500, 6×500 mL in glass bottle
法律信息
ReagentPlus 注册商标 Sigma-Aldrich Co. LLC

Sigma Aldrich - 32293

Analysis Note
沸点范围 67-69°C 最低浓度 95%;密度 (D 20/20) 0.659-0.663
Other Notes
Pertains only in Germany: unversteuert

Sigma Aldrich - 34484

Other Notes
Pertains only in Germany: unversteuert
法律信息
TraceSELECT 注册商标 Sigma-Aldrich Co. LLC

Sigma Aldrich - 52764

General description
可以成本价获得专用手册 (85475)
Other Notes
可能实行销售限制

Sigma Aldrich - 52780

Other Notes
可能实行销售限制

Sigma Aldrich - 52763

General description
可以成本价获得专用手册 (85475)
Other Notes
可能实行销售限制

Sigma Aldrich - 34412

Analysis Note
You may ask for the detailed Inspection Certificate B according to EN 10204 by fax no. 49-5137-8238-120 mentioning article number and batch.

Sigma Aldrich - 34859

包装
1, 6×1, 2.5, 4×2.5, 72×2.5 L in glass bottle
18 L in Pure-Pac™
7 L in ss drum
45 L in ss drum
法律信息
CHROMASOLV 注册商标 Sigma-Aldrich Laborchemikalien GmbH

Sigma Aldrich - 650552

Application
适用于高效液相色谱法、分光光度法以及环境检测
包装
1, 6×1, 4, 4×4 L in glass bottle
法律信息
CHROMASOLV 注册商标 Sigma-Aldrich Laborchemikalien GmbH

Sigma Aldrich - 37000

法律信息
CHROMASOLV 注册商标 Sigma-Aldrich Laborchemikalien GmbH

Sigma Aldrich - 34993

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

Sigma Aldrich - 32338

Other Notes
Pertains only in Germany: unversteuert

MP Biomedicals - 02195220

1 ml = approx. 0.66 g<~>

DrugBank - DB02764

• Drug Groups: experimental
• External Links: Wikipedia