nonanoic acid

• ChemBase编号: 105447
• 分子式: C9H18O2
• 平均质量: 158.23802
• 单一同位素质量: 158.13067982
• SMILES: CCCCCCCCC(=O)O
• Canonical SMILES: CCCCCCCCC(=O)O
• InChI: InChI=1S/C9H18O2/c1-2-3-4-5-6-7-8-9(10)11/h2-8H2,1H3,(H,10,11)
• InChIKey: FBUKVWPVBMHYJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: nonanoic acid
• IUPAC传统名: nonanoic acid
• 别名: 天竺葵酸; 洋锈球酸; 壬酸; n-NONYLIC ACID; Pelargonic acid; NONANOIC ACID; Nonanoic acid; 1-Octanecarboxylic acid; Acid C9

登记号

• CAS号: 112-05-0
• EC号: 203-931-2
• MDL号: MFCD00004433
• Beilstein号: 1752351
• 默克索引号: 147070
• PubChem SID: 24886629; 24897609; 24897735; 162092346; 24901326
• PubChem CID: 8158
• CHEBI ID: 29019
• Chemspider ID: 7866
• FEMA编号: 2784
• KEGG ID: C01601
• 维基百科标题: Nonanoic_acid
• 欧洲委员会编号: 29
• Flavis Number: 8.029

理论计算性质

• Acid pKa: 5.2291803
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.687625
• LogD (pH = 7.4): 0.9894736
• Log P: 3.144602
• 摩尔折射率: 44.8766 cm^3
• 极化性: 17.8164 Å^3
• 极化表面积: 37.3 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: 0.3 g/l in water
• 外观: Clear to yellowish oily liquid
• 熔点: 10-12°C; 12.5 °C (54.5 °F); 12.5 °C; 12.5°C; 9 °C(lit.)
• 沸点: 253-255°C; 254 °C; 255 °C (491 °F); 255°C; 268-269 °C(lit.)
• 闪点: 114 °C; 140 °C; 140°C(284°F); 284 °F
• 自燃点: 405 °C
• 密度: 0.900 g/cm^3; 0.905; 0.906 (water = 1); 0.906 g/ml; 0.906 g/mL at 25 °C(lit.)
• 折射率: 1.4315; n20/D 1.432; n20/D 1.432(lit.)
• 蒸汽压: <0.1 mmHg ( 20 °C); Low, l mm Hg at 108 °C
• 蒸汽密度: 5.5 (vs air)
• pKa: 4.96
• 感官: cheese; waxy

安全信息

• 保存条件: Room Temperature (15-30°C)
• RTECS编号: RA6650000
• 欧盟危险性物质标志: 腐蚀性(Corrosive) (C)
• 联合国危险货物编号: 1760; 3265; UN3265
• 德国WGK号: 1
• 联合国危险货物等级: 8
• 联合国危险货物包装类别(PG): 3; II; III
• 澳大利亚Hazchem: 2X
• 危险公开号: 34; R:34; R34
• 安全公开号: 26-28-36/37/39-45; S:26-28-45-36/37/39; S1/2 S26 S28 S36/37/39 S45
• 欧盟危险货物分类: C9
• 欧盟危险识别号(EUHIN): 8B
• 美国ERG指导号: 154
• TSCA收录: 是
• GHS危险品标识: GHS05
• GHS警示词: Danger
• 主要危害: Corrosive (C)
• NFPA704:
  

  1

  3

  0
• 爆炸极限: 9 %
• GHS危险声明: H314; H314-H318-H303-H313
• GHS警示性声明: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A; P280-P305 + P351 + P338-P310
• 个人保护装置: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3265 8/PG 3
• 保存温度: 2-8°C
• Regulation Compliance: FDA 21 CFR (172.515)

药理学性质

• 过敏源: no known allergens

产品相关信息

• 纯度: ≥95% (GC); ≥96%; ≥97%; ≥97.0% (GC); ≥99.5% (GC); 96%; 97%; 97-99%
• 级别: analytical standard; Halal; Kosher; NI; purum; technical
• 有效期: (limited shelf life, expiry date on the label)
• 线性分子式: CH3(CH2)7COOH

详细说明

MP Biomedicals - 02190251

Purity: 97-99%
1 ml = approx. 0.90 g

MP Biomedicals - 05211504

MP Biomedicals Rare Chemical collection

Sigma Aldrich - N5502

包装
25, 100 g in glass bottle
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. N5502.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.

Sigma Aldrich - W278408

包装
1 kg in poly bottle
1 sample in glass bottle
5, 10, 20 kg in poly drum

Sigma Aldrich - N29902

包装
1 L in glass bottle
500 mL in glass bottle