591-11-7

• 常用中文名：5-甲基呋喃-2-(5H)-酮
• 常用英文名：2(5H)-Furanone,5-methyl
• CAS号：591-11-7
• 分子式：C₅H₆O₂
• 分子量：98.09990
• 发布时间：2017-10-02 06:35:59
• 更新时间：2026-07-01 13:11:43

名称

• 中文名: 5-甲基呋喃-2-(5H)-酮
• 英文名: β-angelica lactone
• 中文别名: 5 -甲基- 2(5H)-呋喃酮
• 英文别名: beta-angelica lactone; BETA-ANGELICA LACTONE; 4-hydroxy-2-pentenoicacidgamma-lactone; b-AngelicaLactone; 5-Methyl-2(5H)-furanone; beta(alpha,beta Or delta1)-Angelica lactone; 4-Methyl-2-buten-4-olide; 5-Methyl-5H-furan-2-one; 4-hydroxy-2-pentanoicacigamma-lactone; 5-methyl-2(5h)-furanon; β-ANGELICA LACTONE; 5-methylfuran-2(5h)-one; 5-Methyl-2(5H)-furanone (beta-angelica lactone); 2-Penten-4-olide; delta(sup1)-angelicalactone; 5-methyl-2,5-dihydrofuran-2-one; 4-Hydroxy-2-pentenoic acid gamma-lactone; gamma-Methyl-alpha,beta-crotonolactone; delta1-Angelica lactone; 4-Hydroxypent-2-enoic acid lactone; 2-Pentenoic acid, 4-hydroxy-, gamma-lactone; alpha,beta-Angelica lactone; delta(sup1)-Angelica lactone; 2-methyl-2H-furan-5-one; gamma-Methyl-delta,alpha,beta-butenolide; β-angelicalactone; (+/-)-5-methyl-2(5H)-furanone; alpha,beta-angelicalactone; 2-Oxo-5-methyl-2,5-dihydrofuran; 4-methyl-2-butenoic acid gamma-lactone

物化性质

• 密度: 1.095g/cm3
• 沸点: 210ºC at 760 mmHg
• 分子式: C₅H₆O₂
• 分子量: 98.09990
• 闪点: 78.9ºC
• 精确质量: 98.03680
• PSA: 26.30000
• LogP: 0.48790
• 折射率: 1.459
• 储存条件: 2-8°C，干燥密封
• 稳定性:

  1. 存在于烤烟烟叶、烟气中。

• 分子结构:

  1、 摩尔折射率：24.49

  2、 摩尔体积（cm³/mol）：89.5

  3、 等张比容（90.2K）：211.6

  4、 表面张力（dyne/cm）：31.2

  5、 极化率（10-24cm3）：9.71

• 计算化学:

  1.疏水参数计算参考值（XlogP）:0.6

  2.氢键供体数量:0

  3.氢键受体数量:2

  4.可旋转化学键数量:0

  5.互变异构体数量:无

  6.拓扑分子极性表面积26.3

  7.重原子数量:7

  8.表面电荷:0

  9.复杂度:115

  10.同位素原子数量:0

  11.确定原子立构中心数量:0

  12.不确定原子立构中心数量:1

  13.确定化学键立构中心数量:0

  14.不确定化学键立构中心数量:0

  15.共价键单元数量:1

• 更多:

  1. 相对密度(d²⁰₄₎ ：1.095

  2. 折射率_(n²⁰_D)：1.459

毒性和生态

CHEMICAL IDENTIFICATION RTECS NUMBER : LU5100000 CHEMICAL NAME : 2(5H)-Furanone, 5-methyl- CAS REGISTRY NUMBER : 591-11-7 BEILSTEIN REFERENCE NO. : 0108058 LAST UPDATED : 199709 DATA ITEMS CITED : 3 MOLECULAR FORMULA : C5-H6-O2 MOLECULAR WEIGHT : 98.11 HEALTH HAZARD DATA ACUTE TOXICITY DATA TYPE OF TEST : LD50 - Lethal dose, 50 percent kill ROUTE OF EXPOSURE : Intraperitoneal SPECIES OBSERVED : Rodent - mouse DOSE/DURATION : 750 mg/kg TOXIC EFFECTS : Details of toxic effects not reported other than lethal dose value REFERENCE : APTOA6 Acta Pharmacologica et Toxicologica. (Copenhagen, Denmark) V.1-59, 1945-86. For publisher information, see PHTOEH Volume(issue)/page/year: 2,109,1946 TYPE OF TEST : LDLo - Lowest published lethal dose ROUTE OF EXPOSURE : Oral SPECIES OBSERVED : Mammal - cat DOSE/DURATION : 500 mg/kg TOXIC EFFECTS : Cardiac - other changes Vascular - regional or general arteriolar or venous dilation Gastrointestinal - ulceration or bleeding from stomach REFERENCE : JPETAB Journal of Pharmacology and Experimental Therapeutics. (Williams & Wilkins Co., 428 E. Preston St., Baltimore, MD 21202) V.1- 1909/10- Volume(issue)/page/year: 36,355,1929 ** TUMORIGENIC DATA ** TYPE OF TEST : TDLo - Lowest published toxic dose ROUTE OF EXPOSURE : Subcutaneous SPECIES OBSERVED : Rodent - rat DOSE/DURATION : 2600 mg/kg/65W-I TOXIC EFFECTS : Tumorigenic - equivocal tumorigenic agent by RTECS criteria Tumorigenic - tumors at site of application REFERENCE : BJCAAI British Journal of Cancer. (Macmillan Press Ltd., Houndmills, Basingstoke, Hants. RG21 2XS, UK) V.1- 1947- Volume(issue)/page/year: 19,392,1965

合成路线

上下游产品

上游产品  9
201230-82-2 74785-04-9 539-88-8 591-12-8
1617-32-9 16529-66-1 124-38-9 835594-73-5
3240-34-4
下游产品  10
591-12-8 78-94-4 123-73-9 123-76-2
539-88-8 28591-11-9 626-95-9 108-27-0
13458-51-0 76311-90-5

制备

1. 烟草：FC，18。