Isobutyl 3-methylsulfanylbutanoate（CAS 127931-21-9）：分子式 C9H18O2S、分子量 190.31；类别 有机化学品。
| CAS号 | 127931-21-9 |
|---|---|
| 分子式 | C9H18O2S |
| 分子量 | 190.31 |
| 沸点 | 93-96 °C |
| LogP | 2.5 |
| 应用领域 | Use Classification: Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes、Flavoring Agents -> JECFA Flavorings Index、Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes |
| 类别 | Organic Chemicals |
登记用途：Use Classification: Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes、Flavoring Agents -> JECFA Flavorings Index、Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes。
Isobutyl 3-methylsulfanylbutanoate 是一种以碳骨架为基础的有机化合物，登记 CAS 号为 127931-21-9，分子式 C9H18O2S（分子量 190.31），归属于有机化学品大类化工原料。
登记 CAS 号：127931-21-9
其分子式 C9H18O2S 由 9 个碳、18 个氢、2 个氧、1 个硫 组成。
别名/同义词：Isobutyl 3-methylsulfanylbutanoate
所属分类：有机化学品
Isobutyl 3-methylsulfanylbutanoate 的 CAS 登记号为 127931-21-9。
分子式 C9H18O2S，分子量 190.31。
别名/同义词：Isobutyl 3-methylsulfanylbutanoate。
登记用途：Use Classification: Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes、Flavoring Agents -> JECFA Flavorings Index、Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes。
所属分类：Organic Chemicals。
Isobutyl 3-methylsulfanylbutanoate（CAS 127931-21-9）的独立参考数据，整理自公开化学数据库。
| CAS Registry Number | 127931-21-9 |
|---|---|
| PubChem CID | 54281757 |
| Molecular formula | C9H18O2S |
| IUPAC name | 2-methylpropyl 3-methylsulfanylbutanoate |
| UNII (FDA) | 3JQI3X5245 |
| FEMA number | 4150 |
| JECFA number | 1677 |
| Molecular Weight | 190.31 |
|---|---|
| XLogP3 | 2.5 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 6 |
| Exact Mass | 190.10275099 |
| Monoisotopic Mass | 190.10275099 |
| Topological Polar Surface Area | 51.6 |
| Heavy Atom Count | 12 |
| Boiling Point | 93-96 °C |
|---|---|
| Density | 0.968-0.972 |
| Refractive Index | 1.453-1.469 |
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
| 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/ |
|---|
Isobutyl 3-methylsulfanylbutanoate · CAS 127931-21-9 · C9H18O2S. UNII 3JQI3X5245. Boiling Point: 93-96 °C; Density: 0.968-0.972; Refractive Index: 1.453-1.469.
数据来源：PubChem / Wikidata；与随货 COA 不一致时以 COA 为准。
English page: Isobutyl 3-methylsulfanylbutanoate