hexanoic acid

• ChemBase编号: 90426
• 分子式: C6H12O2
• 平均质量: 116.15828
• 单一同位素质量: 116.08372962
• SMILES: O=C(CCCCC)O
• Canonical SMILES: CCCCCC(=O)O
• InChI: InChI=1S/C6H12O2/c1-2-3-4-5-6(7)8/h2-5H2,1H3,(H,7,8)
• InChIKey: FUZZWVXGSFPDMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: hexanoic acid
• IUPAC传统名: hexanoic acid
• 别名: 羊油酸; 己酸; 正己酸; Caproic acid; Hexanoic acid; Hexanoic acid; CAPROIC ACID; n-CAPROIC ACID; Acid C6; Hexanoic acid; n-Caproic acid; C6:0 (Lipid numbers)

登记号

• CAS号: 142-62-1
• EC号: 205-550-7
• MDL号: MFCD00004421
• Beilstein号: 773837
• 默克索引号: 141759
• PubChem SID: 24901148; 24901147; 162077235; 24852882; 24849370; 24895438
• PubChem CID: 8892
• CHEBI ID: 30776
• CHEMBL: 14184
• Chemspider ID: 8552
• FEMA编号: 2559
• KEGG ID: C01585
• 美国药典/FDA物质标识码: 1F8SN134MX
• 维基百科标题: Hexanoic_acid
• 欧洲委员会编号: 9; 9c
• Flavis Number: 8.009

理论计算性质

• Acid pKa: 5.090214
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.2586634
• LogD (pH = 7.4): -0.47558397
• Log P: 1.8108962
• 摩尔折射率: 31.0736 cm^3
• 极化性: 12.306064 Å^3
• 极化表面积: 37.3 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: 1.082 g/100 g in water
• 外观: Oily liquid
• 熔点: -3°C; -3.4°C; -4 °C(lit.); -4°C; -5 °C (24.8 °F); -5°C
• 沸点: 202-203 °C(lit.); 202-203°C; 202-203°C; 203-205 °C; 205 °C (401 °F); 205°C
• 闪点: 101.6°C; 102 °C; 103°C (217.4°F); 104°C(219°F); 215.6 °F
• 自燃点: 380 °C (716 °F)
• 密度: 0.927 (water = 1); 0.927 g/ml; 0.927 g/mL at 25 °C(lit.); 0.929; 0.93 g/cm^3
• 折射率: 1.4165; n20/D 1.416; n20/D 1.4161(lit.)
• 蒸汽压: 0.18 mmHg ( 20 °C); 0.2 mm (0.027 kPa) at 20 °C
• 蒸汽密度: 4 (vs air); 4.01 (air = 1)
• pKa: 4.88
• 感官: cheese; fatty; sour

安全信息

• 保存条件: Room Temperature (15-30°C)
• 保存注意事项: Irritant
• RTECS编号: MO5250000
• 欧盟危险性物质标志: 腐蚀性(Corrosive) (C); 有毒(Toxic) (T); 剧毒(Highly toxic) (T+); X; 有害性(Harmful) (Xn)
• 联合国危险货物编号: 2829; UN2829
• 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; III
• 澳大利亚Hazchem: 3Z
• 危险公开号: 20/21/22-34; 21-34; 22-23/24-34; R:27-34; R:34-27/28
• 安全公开号: 26-36/37/39-45; 26-36/37/39-45-60; S:26-27/28-36/37/39-46-64; S:26-28-29-36/37/39-45
• 欧盟危险货物分类: C9
• 欧盟危险识别号(EUHIN): 8B
• 美国ERG指导号: 153
• TSCA收录: 是
• GHS危险品标识: GHS05; GHS06
• GHS警示词: Danger
• GHS危险声明: H302-H311 + H331-H314; H302-H311-H314-H331; H311-H314-H318
• GHS警示性声明: P260-P303+P361+P353-P305+P351+P338-P361-P405-P501A; P261-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 2829 8/PG 3
• Regulation Compliance: EU Regulation 1334/2008 & 178/2002; FCC; FDA 21 CFR (172.315); 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); ≥99.0% (GC); ≥99.5%; 98+%; 99%; 99.5%; 99-100%
• 级别: analytical standard; FG; Halal; Kosher; natural; NI; purum
• 有效期: (limited shelf life, expiry date on the label)
• 线性分子式: CH3(CH2)4COOH

详细说明

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