hexan-1-ol

• ChemBase编号: 104833
• 分子式: C6H14O
• 平均质量: 102.17476
• 单一同位素质量: 102.10446507
• SMILES: CCCCCCO
• Canonical SMILES: CCCCCCO
• InChI: InChI=1S/C6H14O/c1-2-3-4-5-6-7/h7H,2-6H2,1H3
• InChIKey: ZSIAUFGUXNUGDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: hexan-1-ol
• IUPAC传统名: hexanol
• 别名: 1-己醇; 正己醇; 正己醇; 正六醇; 1-己醇; 1-Hexanol; Hexyl alcohol; Hexyl alcohol; 1-Hexanol; n-Hexyl alcohol; Amylcarbinol; Caproyl alcohol; 1-Hydroxyhexane; 1-HEXANOL; HEXYL ALCOHOL; HEXYL ALCOHOL, CERTIFIED GRADE; hexan-1-ol

登记号

• CAS号: 111-27-3
• EC号: 203-852-3
• MDL号: MFCD00002982
• Beilstein号: 969167
• 默克索引号: 144697
• PubChem SID: 24895451; 24901158; 162093337; 24901159; 24886507; 24867769; 24870731; 24877574
• PubChem CID: 8103
• CHEMBL: 14085
• Chemspider ID: 7812
• FEMA编号: 2567
• 医学主题词(MeSH): 1-Hexanol
• 美国药典/FDA物质标识码: 6CP2QER8GS
• 维基百科标题: 1-Hexanol
• 欧洲委员会编号: 53c; 53
• Flavis Number: 2.005

理论计算性质

• Acid pKa: 16.843943
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 1.6944593
• LogD (pH = 7.4): 1.6944593
• Log P: 1.6944593
• 摩尔折射率: 31.3369 cm^3
• 极化性: 12.4019375 Å^3
• 极化表面积: 20.23 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: 5.9 g dm^-3 (at 20 oC) in water
• 熔点: -51.6 °C (-60.9 °F); -51.6°C; -52 °C(lit.); -52°C; -53 - -52°C; -53.15 - -41.15°C (220 - 232 K)
• 沸点: 154.85 - 158.85°C (428 - 432 K); 156-157 °C(lit.); 157°C; 158 °C (316.4 °F); 158°C
• 闪点: 138.2 °F; 59 °C; 60°C(140°F); 61°C
• 自燃点: 293 oC; 559 °F
• 密度: 0.814; 0.814 g/mL at 25 °C(lit.); 0.82 at 20 °C (water = 1); 0.82 g/ml; 0.820 g/mL at 20 °C; 813.6 mg cm^-3
• 折射率: 1.4178 (at 20 oC); 1.4180; n20/D 1.418; n20/D 1.418(lit.)
• 蒸汽压: 0.13 kPa (0.98 mm Hg) at 20 °C; 1 mmHg ( 25.6 °C); 100 Pa (at 25.6 oC)
• 蒸汽密度: 3.52 (air = 1); 4.5 (vs air)
• 分配系数: 1.858
• 疏水性(logP): 1.881
• 热容: 243.2 J K^-1 mol^-1
• 标准摩尔燃烧焓 (ΔcH^o298): -3.98437 MJ mol^-1
• 标准摩尔生成焓 (ΔfH^o298): -377.5 kJ mol^-1
• 标准摩尔熵 (S^o298): 287.4 J K^-1 mol^-1
• 感官: green; herbaceous; woody; sweet

安全信息

• 保存条件: Room Temperature (15-30°C)
• RTECS编号: MQ4025000
• 欧盟危险性物质标志: 易燃性(Flammable) (F); X; 有害性(Harmful) (Xn)
• 联合国危险货物编号: 2282; UN2282
• 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: 22; R:10-22; R:22; R22
• 安全公开号: 24/25; S:16-24/25-46; S:24/25; S2, S24/25
• 欧盟危险货物分类: F1
• 欧盟危险识别号(EUHIN): 3B
• 美国ERG指导号: 129
• TSCA收录: 是
• 欧盟危险品索引: 603-059-00-6
• GHS危险品标识: GHS exclamation mark; GHS02; GHS07
• GHS警示词: WARNING; Warning
• NFPA704:
  

  2

  1

  0
• GHS危险声明: 302; H226-H302; H302
• GHS警示性声明: P210-P241-P280-P303+P361+P353-P403+P235-P501A
• 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 2282 3/PG 3
• Regulation Compliance: EU Regulation 1334/2008 & 178/2002; FCC; FDA 21 CFR (172.515); FDA 21 CFR (172.864)

药理学性质

• 过敏源: no known allergens

产品相关信息

• 纯度: ≥99%; ≥98%; ≥98.0% (GC); ≥99%; ≥99.0%; ≥99.0% (GC); ≥99.5% (GC); ≥99.9% (GC); 95%; 98%; 99%
• 级别: analytical standard; anhydrous; FG; Halal; Kosher; natural; NI; puriss.; purum; reagent grade; ReagentPlus®; SAJ special grade
• 包装: ampule of 1000 mg
• 蒸发残渣: <0.0005%
• 杂质: <0.005% water
• 有效期: (limited shelf life, expiry date on the label)
• 线性分子式: CH3(CH2)5OH

详细说明

MP Biomedicals - 02157362

Purity: >99%
1 ml = approx. 0.82 g

MP Biomedicals - 05207466

MP Biomedicals Rare Chemical collection

Sigma Aldrich - W256714

包装
1 kg in glass bottle
1 sample in glass bottle
100 g in glass bottle
4 kg in steel drum

Sigma Aldrich - W256706

包装
1 sample in glass bottle
20 kg in comp drum
170kg、5kg、25kg 密闭钢桶包装；样品，玻璃瓶包装。
2 kg in glass bottle
5 kg in steel drum

Sigma Aldrich - 73117

Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. 73117.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.

Sigma Aldrich - 52828

包装
5, 25 mL in glass bottle
法律信息
ReagentPlus 注册商标 Sigma-Aldrich Co. LLC

Sigma Aldrich - 471402

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

Sigma Aldrich - H13303

包装
1, 4 L in glass bottle
100 mL in glass bottle