CAS 3188-00-9|coffee furanone|2-methyloxolan-3-one|2-Methyl tetrahydro-3-furanone|2-methyloxolan-3-one|2-Methyltetrahydrofuran-3-one|2-甲基四氢-3-呋喃酮|4,5-二氢-2-甲基-3(2H)-呋喃酮|2-Methyltetrahyd...

基本信息

化学结构

分子式

C₅H₈O₂

分子量

100.11582

精确质量

100.0524295

电荷

InChI

InChI=1S/C5H8O2/c1-4-5(6)2-3-7-4/h4H,2-3H2,1H3

InChIKey

FCWYQRVIQDNGBI-UHFFFAOYSA-N

Canonic Smiles

O=C1CCOC1C

Isomeric Smiles

O1C(C(=O)CC1)C

计算属性

JChem

Acid pKa

17.138794

质子受体

质子供体

LogD (pH = 5.5)

0.43926427

LogD (pH = 7.4)

0.43926427

Log P

0.43926427

摩尔折射率

25.2824

极化性

10.005251

极化表面积

26.3

可自由旋转的化学键

里宾斯基五规则

true

数据来源

名称和标识

IUPAC传统名

coffee furanone 2-methyloxolan-3-one

IUPAC标准名

2-methyloxolan-3-one

别名

2-Methyl tetrahydro-3-furanone2-Methyltetrahydrofuran-3-one2-甲基四氢-3-呋喃酮4,5-二氢-2-甲基-3(2H)-呋喃酮2-Methyltetrahydrofuran-3-one2-Methyloxolan-3-one2-Methyltetrahydro-3-furanone2-甲基四氢-3-呋喃酮2-Methyl-3-oxotetrahydrofuranCoffee furanone4,5-Dihydro-2-methyl-3(2H)-furanone2-Methyltetrahydro-3-furanoneDihydro-2-methyl-3-furanone2-Methyltetrahydrofuran-3-one2-甲基四氢呋喃-3-酮4,5-Dihydro-2-methyl-3(2H)-furanone4,5-二氢-2-甲基-3(2H)-呋喃酮2-methyloxolan-3-oneDihydro-2-methyl-3(2H)-furanone

名称和标识

数据登录号

MDL号

MFCD00010423

CAS号

3188-00-9

PubChem SID

2485676516203552624901672

EC号

221-685-4

PubChem CID

18522