2-methyloxolan-3-one

• ChemBase编号: 69801
• 分子式: C5H8O2
• 平均质量: 100.11582
• 单一同位素质量: 100.0524295
• SMILES: O1C(C(=O)CC1)C
• Canonical SMILES: O=C1CCOC1C
• InChI: InChI=1S/C5H8O2/c1-4-5(6)2-3-7-4/h4H,2-3H2,1H3
• InChIKey: FCWYQRVIQDNGBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyloxolan-3-one
• IUPAC传统名: coffee furanone; 2-methyloxolan-3-one
• 别名: 2-甲基四氢-3-呋喃酮; 4,5-二氢-2-甲基-3(2H)-呋喃酮; 2-甲基四氢-3-呋喃酮; 4,5-二氢-2-甲基-3(2H)-呋喃酮; 2-甲基四氢呋喃-3-酮; 2-methyloxolan-3-one; 2-Methyltetrahydrofuran-3-one; 2-Methyl-3-oxotetrahydrofuran; 2-Methyltetrahydro-3-furanone; Dihydro-2-methyl-3-furanone; 2-Methyloxolan-3-one; Coffee furanone; 4,5-Dihydro-2-methyl-3(2H)-furanone; 2-Methyltetrahydro-3-furanone; 4,5-Dihydro-2-methyl-3(2H)-furanone; Dihydro-2-methyl-3(2H)-furanone; 2-Methyltetrahydrofuran-3-one; 2-Methyl tetrahydro-3-furanone; 2-Methyltetrahydrofuran-3-one

登记号

• CAS号: 3188-00-9
• EC号: 221-685-4
• MDL号: MFCD00010423
• Beilstein号: 1341334
• PubChem SID: 24901672; 162035526; 24856765
• PubChem CID: 18522
• Chemspider ID: 17494
• FEMA编号: 3373
• 维基百科标题: Coffee_furanone
• 欧洲委员会编号: 2338
• Flavis Number: 13.042

理论计算性质

• Acid pKa: 17.138794
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.43926427
• LogD (pH = 7.4): 0.43926427
• Log P: 0.43926427
• 摩尔折射率: 25.2824 cm^3
• 极化性: 10.005251 Å^3
• 极化表面积: 26.3 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

理化性质

• 沸点: 138-139°C; 139 °C(lit.); 139°C
• 闪点: 102.2 °F; 39 °C; 39°C(102°F)
• 密度: 1.034; 1.034 g/mL at 25 °C(lit.); 1.040 g/cm^3 (20 °C)
• 折射率: 1.4290; n20/D 1.429; n20/D 1.429(lit.)
• 疏水性(logP): 0.243
• 感官: butter

安全信息

• 保存注意事项: IRRITANT; Toxic
• RTECS编号: LU3579000
• 欧盟危险性物质标志: X; 有害性(Harmful) (Xn)
• 联合国危险货物编号: 1224; UN1224
• 德国WGK号: 3
• 联合国危险货物等级: 3
• 联合国危险货物包装类别(PG): 3; III
• 危险公开号: 10-22
• 安全公开号: 36
• TSCA收录: false; 是
• GHS危险品标识: GHS02; GHS07
• GHS警示词: Warning
• GHS危险声明: H226-H302
• GHS警示性声明: P210-P241-P280-P303+P361+P353-P403+P235-P501A
• 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 1224 3/PG 3
• Regulation Compliance: EU Regulation 1334/2008 & 178/2002

药理学性质

• 过敏源: no known allergens

产品相关信息

• 纯度: ≥97%; ≥97.0% (GC); 95%; 95+%; 97%; 98%; 98+%
• 级别: FG; Halal; Kosher; NI; purum
• Empirical Formula (Hill Notation): C5H8O2

详细说明

Sigma Aldrich - W337307

包装
1 kg in poly bottle
1 sample in glass bottle
100, 250 g in glass bottle
5 kg in steel drum

Sigma Aldrich - 277487

包装
5 g in glass bottle