octanoic acid

• ChemBase编号: 4090
• 分子式: C8H16O2
• 平均质量: 144.21144
• 单一同位素质量: 144.11502975
• SMILES: CCCCCCCC(=O)O
• Canonical SMILES: CCCCCCCC(=O)O
• InChI: InChI=1S/C8H16O2/c1-2-3-4-5-6-7-8(9)10/h2-7H2,1H3,(H,9,10)
• InChIKey: WWZKQHOCKIZLMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: octanoic acid
• IUPAC传统名: caprylic acid
• 别名: 羊脂酸; 辛酸; 正辛酸; 辛酸; Octanoic acid; CAPRYLIC ACID PRACTICAL GRADE; Caprylic acid; Octanoic acid; octanoic acid; Octylic acid; n-caprylic acid; octoic acid; n-octanoic acid; capryloate; n-octylic acid; neo-fat 8; Enantic acid; Octic acid; octanoate; n-Octoic acid; Caprylsaeure; Kaprylsaeure; Caprylic acid; Acid C8; C8:0 (Lipid numbers)

登记号

• CAS号: 124-07-2
• EC号: 204-677-5
• MDL号: MFCD00004429
• Beilstein号: 1747180
• 默克索引号: 141765
• PubChem SID: 24892539; 24852965; 24856702; 46507647; 24852950; 24901336; 160967523; 24901335; 24897989
• PubChem CID: 379
• CHEBI ID: 28837
• CHEMBL: 324846
• Chemspider ID: 370
• DrugBank ID: DB04519
• FEMA编号: 2799
• KEGG ID: D05220
• 美国药典/FDA物质标识码: OBL58JN025
• 维基百科标题: Caprylic_acid
• 欧洲委员会编号: 10c; 10
• Flavis Number: 8.01

理论计算性质

JChem

• Acid pKa: 5.192975
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.2191668
• LogD (pH = 7.4): 0.510514
• Log P: 2.7000334
• 摩尔折射率: 40.2756 cm^3
• 极化性: 15.977569 Å^3
• 极化表面积: 37.3 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 2.92
• LOG S: -2.2
• 溶解度: 9.07e-01 g/l

分子性质

理化性质

• 溶解度: 0.068 g/100 mL in water; 0.789 mg/mL at 30 oC [YALKOWSKY,SH & DANNENFELSER,RM (1992)]
• 外观: Oily colorless liquid
• 熔点: 15-17 °C(lit.); 16 °C; 16.7°C; 16-16.5°C; 16-17°C
• 沸点: 236-238°C; 237 °C(lit.); 237°C; 237-238 °C; 239.3 °C at 1013 hPa; 239.7°C
• 闪点: >110 °C; >230 °F; 130 °C (open cup and DIN ISO 2592); 132°C(269°F)
• 密度: .91 g/cm^3 at 20 °C; 0.91 g/mL at 25 °C(lit.); 0.910; 0.910 g/cm^3
• 折射率: 1.4275; n20/D 1.428; n20/D 1.428(lit.)
• 蒸汽压: .0029 hPa at 20 °C; 1 mmHg ( 78 °C)
• 蒸汽密度: 5 (air = 1); 5 (vs air)
• 疏水性(logP): 3.05 [HANSCH,C ET AL. (1995)]
• pKa: 4.89
• 转变温度: solidification point ≥15 °C
• 感官: cheese; oily

安全信息

• 保存条件: Room Temperature (15-30°C)
• 保存注意事项: Irritant
• RTECS编号: RH0175000
• 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
• 安全公开号: 26-36/37/39-45; S:26-27/28-36/37/39-46-64
• 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
• 半数致死量: 10.08 g/kg (orally in rats)
• GHS危险声明: H314; H314-H318
• 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
• Regulation Compliance: EU Regulation 1334/2008 & 178/2002; FDA 21 CFR (172.210); FDA 21 CFR (172.860); FDA 21 CFR (184.1025)

药理学性质

• 过敏源: no known allergens

产品相关信息

• 纯度: ~97-98%; ~99.5-100%; ≥96.0%; ≥98%; ≥98.0% (GC); ≥99%; ≥99% (alkalimetric); ≥99.5%; ≥99.5% (GC); 98+%
• 级别: analytical standard; FG; Halal; Kosher; natural; NI; PRACTICAL; puriss.; purum
• 燃烧残渣: ≤0.05% (as SO4)
• 有效期: (limited shelf life, expiry date on the label)
• 碘值: ≤0.5
• 线性分子式: CH3(CH2)6COOH

详细说明

MP Biomedicals - 02101245

Practical Grade
Purity: ~97-98%
1 ml = approx. 0.97 g

MP Biomedicals - 02100391

Highly purified
Purity: ~99.5-100%
1 ml = approx. 0.97 g

DrugBank - DB04519

• Drug Groups: experimental
• Description: Caprylic acid is the common name for the eight-carbon straight chain fatty acid known by the systematic name octanoic acid. It is found naturally in coconuts and breast milk. It is an oily liquid with a slightly unpleasant rancid-like smell that is minimally soluble in water.
• Toxicity: Oral rat LD₅₀: 10080 mg/kg. Intravenous mouse LD₅₀: 600 mg/kg. Skin rabbit LD₅₀: over 5000 mg/kg.
• External Links: Wikipedia

Sigma Aldrich - C2875

包装
1 L in glass bottle
10, 100, 500 mL in glass bottle

Sigma Aldrich - O3907

包装
1, 2 L in poly bottle
500 mL in poly bottle
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. O3907.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.

Sigma Aldrich - 153753

包装
2.5 mL in glass bottle

Sigma Aldrich - W279927

包装
1 kg in poly bottle
1 sample in glass bottle
5, 10, 25 kg in poly drum

Sigma Aldrich - W279900

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

Sigma Aldrich - 27633

Biochem/physiol Actions
Caprylic acid stimulates ketogenesis in isolated perfused rat liver 1.

Sigma Aldrich - 05-1420

Suitability
amino acid analysis