异硫氰酸异丁酯（CAS 591-82-2）：分子式 C5H9NS、分子量 115.20。
| CAS号 | 591-82-2 |
|---|---|
| 分子式 | C5H9NS |
| 分子量 | 115.20 |
| 沸点 | 72-73 °C (30 mm Hg) |
| LogP | 2.82 |
| 应用领域 | Use Classification: Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes、Flavoring Agents -> JECFA Flavorings Index |
登记用途：Use Classification: Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes、Flavoring Agents -> JECFA Flavorings Index。
异硫氰酸异丁酯 是一种化工化合物，登记 CAS 号为 591-82-2，分子式 C5H9NS（分子量 115.20）。
登记 CAS 号：591-82-2
其分子式 C5H9NS 由 5 个碳、9 个氢、1 个氮、1 个硫 组成。
别名/同义词：异硫氰酸异丁酯 · Isobutyl isothiocyanate
异硫氰酸异丁酯 的 CAS 登记号为 591-82-2。
分子式 C5H9NS，分子量 115.20。
别名/同义词：异硫氰酸异丁酯、Isobutyl isothiocyanate。
登记用途：Use Classification: Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes、Flavoring Agents -> JECFA Flavorings Index。
异硫氰酸异丁酯（CAS 591-82-2）的独立参考数据，整理自公开化学数据库。
| CAS Registry Number | 591-82-2 |
|---|---|
| PubChem CID | 68960 |
| Molecular formula | C5H9NS |
| Molecular weight | 115.05 g/mol |
| IUPAC name | 1-isothiocyanato-2-methylpropane |
| InChIKey | NSDDRJXKROCWRZ-UHFFFAOYSA-N |
| UNII (FDA) | A498ZC6Z4F |
| FEMA number | 4424 |
| JECFA number | 1886 |
| Molecular Weight | 115.20 |
|---|---|
| XLogP3 | 2.8 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 2 |
| Exact Mass | 115.04557046 |
| Monoisotopic Mass | 115.04557046 |
| Topological Polar Surface Area | 44.5 |
| Heavy Atom Count | 7 |
| Boiling Point | 72-73 °C (30 mm Hg) |
|---|---|
| Density | 0.935-0.945 |
| LogP | 2.82 |
| Refractive Index | 1.491-1.499 |
Isobutyl isothiocyanate; 1-Isothiocyanato-2-methylpropane; i-Butyl isothiocyanate; 2-Methylpropyl isothiocyanate; Isothiocyanic acid, isobutyl ester; Propane, 1-isothiocyanato-2-methyl-; UNII-A498ZC6Z4F; EINECS 209-733-2; A498ZC6Z4F; BRN 1740371; 4-04-00-00653 (Beilstein Handbook Reference); NSDDRJXKROCWRZ-UHFFFAOYSA-; DTXSID10207846; ISOBUTYL ISOTHIOCYANATE [FHFI]; 2-METHYL-1-PROPYL ISOTHIOCYANATE; RefChem:149088
| Regulatory & Food Contact | FDA Substance added to food: FLAVORING AGENT OR ADJUVANT FLAVOURING_AGENT: Flavouring Agent Flavoring Agents Green No safety concern at current levels of intake when used as a flavouring agent ">RS 952-JECFA 69/123 |
|---|
| Reported hazard statements | H226 (88.9%), H301 (11.1%), H302 (77.8%), H312 (66.7%), H314 (66.7%), H315 (33.3%), H318 (11.1%), H319 (33.3%) |
|---|
H226 (88.9%): Flammable liquid and vapor [Warning Flammable liquids]
H301 (11.1%): Toxic if swallowed [Danger Acute toxicity, oral]
Isobutyl isothiocyanate is identified by CAS 591-82-2, molecular formula C5H9NS and molecular weight 115.05 g/mol. UNII A498ZC6Z4F; InChIKey NSDDRJXKROCWRZ-UHFFFAOYSA-N. Boiling Point: 72-73 °C (30 mm Hg); Density: 0.935-0.945; LogP: 2.82.
数据来源：PubChem / Wikidata；与随货 COA 不一致时以 COA 为准。
English page: Isobutyl isothiocyanate