undecan-2-one

• ChemBase编号: 6291
• 分子式: C11H22O
• 平均质量: 170.29178
• 单一同位素质量: 170.16706532
• SMILES: CCCCCCCCCC(=O)C
• Canonical SMILES: CCCCCCCCCC(=O)C
• InChI: InChI=1S/C11H22O/c1-3-4-5-6-7-8-9-10-11(2)12/h3-10H2,1-2H3
• InChIKey: KYWIYKKSMDLRDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: undecan-2-one
• IUPAC传统名: undecanone; undecan-2-one
• 别名: 甲基壬基甲酮; 2-十一酮; 2-十一(烷)酮; undecan-2-one; Methyl nonyl ketone; 2-Undecanone; Methyl nonyl ketone (MNK); Nonyl methyl ketone; Methyldecananone; 2-Hendecanone; Undecanone; IBI-246; 2-Undecanone; Methyl n-nonyl ketone; METHYL NONYL KETONE

登记号

• CAS号: 112-12-9
• EC号: 203-937-5
• MDL号: MFCD00009583
• Beilstein号: 1749573
• 默克索引号: 146104
• PubChem SID: 24901461; 24899313; 24900625; 24885643; 160969692
• PubChem CID: 8163
• CHEBI ID: 17700
• Chemspider ID: 7871
• DrugBank ID: DB08688
• FEMA编号: 3093
• KEGG ID: C01875
• 美国药典/FDA物质标识码: YV5DSO8CY9
• 维基百科标题: 2-Undecanone
• 欧洲委员会编号: 150c; 150
• Flavis Number: 7.016

理论计算性质

JChem

• Acid pKa: 19.643448
• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 3.9187963
• LogD (pH = 7.4): 3.9187963
• Log P: 3.9187963
• 摩尔折射率: 53.0287 cm^3
• 极化性: 21.078753 Å^3
• 极化表面积: 17.07 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 4.25
• LOG S: -4.16
• 溶解度: 1.18e-02 g/l

分子性质

理化性质

• 溶解度: 0.00179 g/100 mL (25 °C) in water
• 外观: Colorless or pale yellow liquid
• 熔点: 11-13 °C(lit.); 11-13°C; 15°C
• 沸点: 228°C; 231°C; 231-232 °C(lit.)
• 闪点: 192.2 °F; 88 °C; 89 °C; 89°C(192°F)
• 密度: 0.825; 0.825 g/mL at 25 °C(lit.); 0.829 g/cm3, liquid
• 折射率: 1.4300; n20/D 1.43(lit.); n20/D 1.430
• 蒸汽压: <1 mmHg ( 20 °C)
• 蒸汽密度: 5.9 (vs air)
• 感官: citrus; fruity; rose; iris; citrus

安全信息

• RTECS编号: YQ2820000
• 欧盟危险性物质标志: 易燃性(Flammable) (F); 环境危害性(Nature polluting) (N); 刺激性(Irritant) (Xi)
• 联合国危险货物编号: 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): III
• 危险公开号: 50/53; 51/53; R50 R51
• 安全公开号: 23-24/25-60-61; 23-24/25-61; 57; S23 S24 S25
• TSCA收录: 是
• GHS危险品标识: GHS09
• GHS警示词: Warning
• NFPA704:
  

  2

  1
• GHS危险声明: H227-H303-H401-H411; H410
• GHS警示性声明: P210-P280-P273-P312-P403+P235-P501A; P273-P501
• 个人保护装置: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter; Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)
• Regulation Compliance: EU Regulation 1334/2008 & 178/2002; FCC; FDA 21 CFR (172.515)

药理学性质

• 过敏源: no known allergens; no known allergens, no known allergens

产品相关信息

• 纯度: ≥97%; ≥97.0% (GC); ≥98%; 98%; 99%
• 级别: analytical standard; FG; Halal; Kosher; natural; NI; purum
• 包装: ampule of 1000 mg
• 线性分子式: CH3(CH2)8COCH3

详细说明

MP Biomedicals - 05214473

MP Biomedicals Rare Chemical collection

DrugBank - DB08688

Drug information: experimental

Sigma Aldrich - U1303

包装
1 L in glass bottle
5, 250 mL in glass bottle

Sigma Aldrich - W309303

包装
1 kg in poly bottle
1 sample in glass bottle
250 g in poly bottle
4, 8 kg in poly drum

Sigma Aldrich - W309311

Biochem/physiol Actions
味觉阈值为 10ppm。
包装
1 kg in glass bottle
1 sample in glass bottle
100 g in glass bottle
25 g in poly bottle