nonan-1-ol

• ChemBase编号: 2843
• 分子式: C9H20O
• 平均质量: 144.2545
• 单一同位素质量: 144.15141526
• SMILES: CCCCCCCCCO
• Canonical SMILES: CCCCCCCCCO
• InChI: InChI=1S/C9H20O/c1-2-3-4-5-6-7-8-9-10/h10H,2-9H2,1H3
• InChIKey: ZWRUINPWMLAQRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: nonan-1-ol
• IUPAC传统名: nonan-1-ol; nonanol
• 别名: 1-壬醇; 壬醇; 壬醇; 天竺葵醇; 1-壬醇; Nonan-1-Ol; 1-Nonanol; Nonyl alcohol; Alcohol C9; 1-Nonanol; Pelargonic alcohol; Nonyl alcohol; n-Nonyl alcohol; n-Nonyl alcohol; Undecanol; 1-Undecanol; Undecyl alcohol; 1-Hendecanol; Undecanol; 1-NONANOL

登记号

• CAS号: 112-42-5; 28473-21-4; 143-08-8
• EC号: 205-583-7
• MDL号: MFCD00002990
• Beilstein号: 969213
• 默克索引号: 146679
• PubChem SID: 24886672; 160966290; 24901330; 24848002; 46506750; 24886671
• PubChem CID: 8184; 8914
• CHEBI ID: 35986
• CHEMBL: 24563; 444525
• Chemspider ID: 8574
• DrugBank ID: DB03143
• FEMA编号: 2789
• KEGG ID: C14696
• 美国药典/FDA物质标识码: 06MJ0P28T3; NGK73Q6XMC
• 维基百科标题: Undecanol; 1-Nonanol
• 欧洲委员会编号: 55
• Flavis Number: 2.007

理论计算性质

JChem

• Acid pKa: 16.843943
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 3.0281653
• LogD (pH = 7.4): 3.0281653
• Log P: 3.0281653
• 摩尔折射率: 45.1399 cm^3
• 极化性: 17.937511 Å^3
• 极化表面积: 20.23 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 3.76
• LOG S: -2.98
• 溶解度: 1.50e-01 g/l

分子性质

理化性质

• 溶解度: 1 g/L in water; Insoluble in water; Soluble in Ethanol and diethyl ether
• 外观: Colorless liquid
• 熔点: 19°C; -6°C; -7°C; -8°C; -8--6 °C(lit.)
• 沸点: 214°C; 214-216°C; 215 °C(lit.); 243°C
• 闪点: >82 °C; 208 °F; 208.4 °F; 75°C(167°F); 96°C (204.8°F); 98 °C
• 密度: 0.826 g/ml; 0.827; 0.827 g/mL at 25 °C(lit.); 0.8298 g/mL; 0.83 g/cm^3
• 折射率: 1.4330; n20/D 1.433(lit.); n20/D 1.434
• 蒸汽压: 13 mmHg ( 104 °C)
• 蒸汽密度: 5 (vs air)
• 感官: citrus; rose

安全信息

• RTECS编号: RB1575000
• 欧盟危险性物质标志: 环境危害性(Nature polluting) (N); X; 有害性(Harmful) (Xn)
• 联合国危险货物编号: 3082; UN3082
• 德国WGK号: 2
• 联合国危险货物等级: 9
• 联合国危险货物包装类别(PG): 3; III
• 危险公开号: 20-36-51/53; 20-51/53; R:22
• 安全公开号: 23-24/25-61; 26-36/37-61; 26-61; R; S:36/37/39
• TSCA收录: 是
• GHS危险品标识: GHS06; GHS07; GHS09
• GHS警示词: Danger
• 半数致死量: 3560 mg/kg (oral, rat); 4680 mg/kg (dermal, rabbit)
• GHS危险声明: H319-H331; H332-H319-H227-H401-H411
• GHS警示性声明: P261-P305 + P351 + P338-P311; P280F-P273-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 3082 9/PG 3
• Regulation Compliance: FCC; FDA 21 CFR (172.515)

药理学性质

• 过敏源: no known allergens

产品相关信息

• 纯度: ~98%; ≥98%; ≥98.0% (GC); ≥99.5% (GC); 98%; 99%
• 级别: Halal; Kosher; puriss.; purum
• 线性分子式: CH3(CH2)8OH

详细说明

MP Biomedicals - 05216403

MP Biomedicals Rare Chemical collection

DrugBank - DB03143

Drug information: experimental

Sigma Aldrich - W278904

包装
1 kg in poly bottle
1 sample in glass bottle
8, 20 kg in poly drum

Sigma Aldrich - 131210

包装
100, 500 mL in glass bottle