Isobutyl 3-methylsulfanylbutanoate (CAS 127931-21-9) — formula C9H18O2S, molecular weight 190.31; category organic chemicals.
Isobutyl 3-methylsulfanylbutanoate is a carbon-based organic compound with CAS registry number 127931-21-9 and molecular formula C9H18O2S (molecular weight 190.31), belonging to the organic chemicals segment of chemical raw materials.
CAS number: 127931-21-9
Its molecular formula C9H18O2S comprises 9 C, 18 H, 2 O, 1 S atoms.
Also known as: Isobutyl 3-methylsulfanylbutanoate
Category: organic chemicals
The CAS registry number of Isobutyl 3-methylsulfanylbutanoate is 127931-21-9.
Molecular formula C9H18O2S, molecular weight 190.31.
It is also registered under: Isobutyl 3-methylsulfanylbutanoate.
Category: Organic Chemicals.
Public-database records for Isobutyl 3-methylsulfanylbutanoate (CAS 127931-21-9), reproduced here for independent cross-checking.
| Regulatory & Food Contact | FDA Substance added to food: FLAVORING AGENT OR ADJUVANT FLAVOURING_AGENT: Flavouring Agent Flavoring Agents Fruit No safety concern at current levels of intake when used as a flavouring agent TRS 947-JECFA68/ |
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| 沸点 | 93-96 °C |
|---|---|
| 密度 | 0.968-0.972 |
| 折射率 | 1.453-1.469 |
| CAS Registry Number | 127931-21-9 |
|---|---|
| PubChem CID | 54281757 |
| 分子式 | C9H18O2S |
| IUPAC 名称 | 2-methylpropyl 3-methylsulfanylbutanoate |
| UNII（FDA） | 3JQI3X5245 |
| FEMA 编号 | 4150 |
| JECFA 编号 | 1677 |
FEMA No. 4150; Isobutyl 3-(methylthio)butyrate; 2-Methylpropyl 3-(methylthio) butanoate; 3JQI3X5245; Butanoic acid, 3-(methylthio)-, 2-methylpropyl ester; 2-METHYLPROPYL 3-(METHYLTHIO)BUTANOATE; ISOBUTYL 3-METHYLTHIOBUTYRATE; RefChem:791600; (+\/-)-Isobutyl 3-methylthiobutyrate; Isobutyl 3-methylthiobutyrate, (+-)-; (+-)-ISOBUTYL 3-METHYLTHIOBUTYRATE; (+/-)-Isobutyl 3-methylthiobutyrate; 127931-21-9; 2-methylpropyl 3-methylsulfanylbutanoate; 2-methylpropyl 3-(methylsulfanyl)butanoate; UNII-3JQI3X5245
| 分子量 | 190.31 |
|---|---|
| XLogP3 | 2.5 |
| 氢键供体数 | 0 |
| 氢键受体数 | 3 |
| 可旋转键数 | 6 |
| 精确质量 | 190.10275099 |
| 单同位素质量 | 190.10275099 |
| 拓扑极性表面积 | 51.6 |
| 重原子数 | 12 |
| 形式电荷 | 0 |
Isobutyl 3-methylsulfanylbutanoate · CAS 127931-21-9 · C9H18O2S. UNII 3JQI3X5245. 沸点: 93-96 °C; 密度: 0.968-0.972; Refractive Index: 1.453-1.469.
Source: PubChem / Wikidata; the batch COA governs where values differ.
Supplier: Jinan Shenghe Chemical Co., Ltd. · Reply within one business day.