pentane

• ChemBase编号: 2821
• 分子式: C5H12
• 平均质量: 72.14878
• 单一同位素质量: 72.09390038
• SMILES: CCCCC
• Canonical SMILES: CCCCC
• InChI: InChI=1S/C5H12/c1-3-5-4-2/h3-5H2,1-2H3
• InChIKey: OFBQJSOFQDEBGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: pentane
• IUPAC传统名: trimethylene dimercaptan; pentane
• 别名: 戊烷; 正戊烷, HPLC级; 正戊烷, 光谱级; 正戊烷; 戊烷分馏物; 戊烷异构体混合物; 正戊烷, 环境级; Pentane; Pentane; n-Pentane, HPLC Grade; n-Pentane, Spectrophotometric Grade; n-Pentane; Pentane Fraction; Pentane mixture of Isomers; PENTANE, GC GRADE; PENTANE, HPLC/SPECTRO GRADE; PENTANE, ANHYDROSOLV GRADE; PENTANE, CERTIFIED GRADE; n-Pentane, Environmental Grade

登记号

• CAS号: 109-66-0
• EC号: 203-692-4
• MDL号: MFCD00009498
• Beilstein号: 969132
• 默克索引号: 147116
• PubChem SID: 24854184; 24887066; 24887070; 24861685; 24849780; 24887069; 24867999; 24887068; 24850116; 24849319; 160966269; 24887071; 24859346; 46506028; 24887067; 24861481; 24861284
• PubChem CID: 8003
• CHEBI ID: 37830
• CHEMBL: 16102
• Chemspider ID: 7712
• DrugBank ID: DB03119
• Gmelin ID: 1766
• 医学主题词(MeSH): pentane
• 美国药典/FDA物质标识码: 4FEX897A91
• 维基百科标题: Pentane

理论计算性质

JChem

• 质子受体: 0
• 质子供体: 0
• LogD (pH = 5.5): 2.6865692
• LogD (pH = 7.4): 2.6865692
• Log P: 2.6865692
• 摩尔折射率: 24.8072 cm^3
• 极化性: 9.982537 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

ALOGPS 2.1

• Log P: 3.41
• LOG S: -2.54
• 溶解度: 2.10e-01 g/l

分子性质

理化性质

• 溶解度: 40 mg L^-1 (at 20 °C) in water
• 外观: Colourless liquid; Liquid
• 熔点: -130 °C(lit.); -130.45 - -129.05°C (142.7 - 144.1 K); -130°C
• 沸点: 32-37 °C; 35.85 - 36.25°C (309 - 309.4 K); 35-36 °C(lit.); 36°C
• 闪点: -40 °C; -40 °F; -49 °C; -49.0 °C; -49°C(-57°F); -56.2 °F
• 自燃点: 260.0 °C; 500 °F
• 密度: 0.625 g/mL at 20 °C; 0.626; 0.626 g mL^-1; 0.626 g/mL at 25 °C(lit.)
• 折射率: 1.358; 1.3580; n20/D 1.358; n20/D 1.358(lit.); n20/D 1.359
• 蒸汽压: 26.76 psi ( 55 °C); 26.85 psi ( 55 °C); 26.98 psi ( 55 °C); 57.90 kPa (at 20.0 °C); 8.28 psi ( 20 °C); 8.4 psi ( 20 °C); 8.43 psi ( 20 °C)
• 蒸汽密度: 2.48 (vs air)
• 分配系数: 3.255
• 紫外吸收波长: 200 nm; λ: 195 nm Amax: 1.00; λ: 200 nm Amax: ≤0.70; λ: 200 nm Amax: 0.60; λ: 210 nm Amax: ≤0.20; λ: 210 nm Amax: 0.30; λ: 215 nm Amax: 0.2; λ: 220 nm Amax: ≤0.07; λ: 220 nm Amax: 0.05; λ: 220 nm Amax: 0.06; λ: 230 nm Amax: ≤0.02; λ: 230 nm Amax: 0.02; λ: 240 nm Amax: 0.008; λ: 245-400 nm Amax: 0.01; λ: 250 nm Amax: ≤0.004; λ: 250 nm Amax: 0.005; λ: 260 nm Amax: 0.003
• pKa: ~45
• pKb: ~59
• 亨利常数: 7.8 nmol Pa^-1 kg^-1
• 粘度: 240 μPa s (at 20 °C)
• 气味: Odourless
• 热容: 167.19 J K^-1 mol^-1
• 标准摩尔燃烧焓 (ΔcH^o298): -3.5095–-3.5085 MJ mol^-1
• 标准摩尔生成焓 (ΔfH^o298): -174.1–-172.9 kJ mol^-1
• 标准摩尔熵 (S^o298): 263.47 J K^-1 mol^-1
• 透光率: 200 nm, ≥20%; 210 nm, ≥60%; 220 nm, ≥85%; 230 nm, ≥95%; 250 nm, ≥99%

安全信息

• RTECS编号: RZ9450000
• 欧盟危险性物质标志: 易燃性(Flammable) (F); 高度易燃性(Highly 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: 1265; UN1265
• 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: 11-51/53-65-66-67; 12-51/53-65-66-67; R12, R51/53, R65, R66, R67
• 安全公开号: 16-61-62; 2-9-16-29-33-61-62; 9-16-29-33-61-62; S2, S16, S29, S33
• TSCA收录: 是
• 欧盟危险品索引: 601-006-00-1
• 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
• 半数致死量: 3 g kg^-1 (dermal, rabbit); 5 g kg^-1 (oral, mouse)
• 爆炸极限: ~8.3 %; 1.4–8.3%
• GHS危险声明: 225, 304, 336, 411; H224-H304-H336-H411; H225-H304-H336-H411; H225-H304-H336-H411-H401
• 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
• 个人保护装置: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US)
• RID/ADR: UN 1265 3/PG 2
• 欧盟补充危害声明: Repeated exposure may cause skin dryness or cracking.
• 保存温度: room temp

产品相关信息

• 纯度: ≥75% n-pentane basis (GC); ≥95.0% (GC); ≥96.0%; ≥97.0% (GC); ≥98.0% (GC); ≥99%; ≥99% (GC); ≥99.0%; ≥99.0% (GC); ≥99.8% (GC); 98%; 98.0% n-pentane basis; 98+%; 99% min; 99+% min.
• 级别: absolute; AMD CHROMASOLV®; analytical standard; anhydrous; CHROMASOLV®; for HPLC; for residue analysis; for residue analysis (of high-volatile halogenated hydrocarbons); for UV-spectroscopy; HPLC; HPLC grade; Laboratory Reagent; PRA grade; purification grade; puriss.; puriss. p.a.; purum; reagent grade; SAJ first grade; SAJ special grade; spectrophotometric grade
• 包装: ampule of 1000 mg
• 适用性: passes test for AMD technique; passes test for reaction against H2SO4
• 蒸发残渣: <0.0001%; <0.0003%; <0.0005%; ≤0.0003%; ≤0.0005%; ≤0.001%; ≤0.002%
• 杂质: <0.001% water; <0.005% water (Karl Fischer); <0.005% water(100 mL pkg); <0.010% water; ≤0.0005% free acid (as CH3COOH); ≤0.0005% non-volatile matter; ≤0.001% non-volatile matter; ≤0.005% non-volatile matter; ≤0.005% S-compounds (as S); ≤0.005% water (Karl Fischer); ≤0.01% water; ≤0.01% water (Karl Fischer); ≤0.02% water; ≤0.05% water; ≤1 ppb fluorescence (quinine) at 254 nm; ≤1 ppb fluorescence (quinine) at 365 nm; ≤1 ppm higher-boiling impurities (GC); ≤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; over molecular sieve (H2O ≤0.005%)
• λ: 1 cm path, H2O reference; H2O reference; neat
• Halogenated residue (GC/ECD): <10 ng/L (as heptachlor epoxide)
• Determination of P/N: ≤5 ng/L
• 线性分子式: CH3(CH2)3CH3
• Empirical Formula (Hill Notation): C5H12

详细说明

DrugBank - DB03119

Drug information: experimental

Apollo Scientific Ltd - OR59887

Mixture of isomers

Sigma Aldrich - 76866

General description
采用 GC/ECD 分析，在相应的保留体积范围（二氯甲烷-五氯乙烷）内无杂质存在，其中每个范围内的信号都高于 5μg/L

Sigma Aldrich - 34497

Other Notes
Pertains only in Germany: unversteuert

Sigma Aldrich - 316504

Application
适用于农残分析

Sigma Aldrich - 76868

General description
在 GC/ECD 从林丹到 DDT 的保留时间范围内，不会有信号强度高于 5ng/l 林丹的杂质存在

Sigma Aldrich - 270415

包装
2 L in glass bottle

Sigma Aldrich - 158941

包装
1, 4 L in glass bottle
20 L in steel drum
500, 6×500 mL in glass bottle

Sigma Aldrich - 76873

Other Notes
可能实行销售限制

Sigma Aldrich - 154954

包装
1, 6×1, 2 L in glass bottle
2 mL in glass bottle

Sigma Aldrich - 32288

Other Notes
Pertains only in Germany: unversteuert

Sigma Aldrich - 16504

Other Notes
Pertains only in Germany: unversteuert

Sigma Aldrich - 60489

Other Notes
Pertains only in Germany: unversteuert

Sigma Aldrich - 236705

包装
1, 6×1, 2 L in Sure/Seal™
View returnable container options.
100 mL in Sure/Seal™
18 L in Pure-Pac™ 1

Sigma Aldrich - 34894

Other Notes
Pertains only in Germany: unversteuert
包装
2.5, 4×2.5 L in glass bottle
法律信息
CHROMASOLV 注册商标 Sigma-Aldrich Laborchemikalien GmbH

Sigma Aldrich - 34956

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