异硫氰酸异戊酯（CAS 628-03-5）：分子式 C6H11NS、分子量 129.23。
| CAS号 | 628-03-5 |
|---|---|
| 分子式 | C6H11NS |
| 分子量 | 129.23 |
| 沸点 | 183.00 to 184.00 °C. @ 760.00 mm Hg |
| LogP | 3.3 |
| 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。
异硫氰酸异戊酯 是一种化工化合物，登记 CAS 号为 628-03-5，分子式 C6H11NS（分子量 129.23）。
登记 CAS 号：628-03-5
其分子式 C6H11NS 由 6 个碳、11 个氢、1 个氮、1 个硫 组成。
别名/同义词：异硫氰酸异戊酯 · Isoamyl isothiocyanate
异硫氰酸异戊酯 的 CAS 登记号为 628-03-5。
分子式 C6H11NS，分子量 129.23。
别名/同义词：异硫氰酸异戊酯、Isoamyl isothiocyanate。
登记用途：Use Classification: Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes、Flavoring Agents -> JECFA Flavorings Index。
异硫氰酸异戊酯（CAS 628-03-5）的独立参考数据，整理自公开化学数据库。
| CAS Registry Number | 628-03-5 |
|---|---|
| PubChem CID | 79086 |
| Molecular formula | C6H11NS |
| Molecular weight | 129.06 g/mol |
| IUPAC name | 1-isothiocyanato-3-methylbutane |
| InChIKey | JATNWMBUDXLMEO-UHFFFAOYSA-N |
| UNII (FDA) | HLP916O2C9 |
| FEMA number | 4423 |
| JECFA number | 1887 |
| Molecular Weight | 129.23 |
|---|---|
| XLogP3 | 3.3 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 3 |
| Exact Mass | 129.06122053 |
| Monoisotopic Mass | 129.06122053 |
| Topological Polar Surface Area | 44.5 |
| Heavy Atom Count | 8 |
| Boiling Point | 183.00 to 184.00 °C. @ 760.00 mm Hg |
|---|---|
| Boiling Point | 80-82 °C (12 mm Hg) |
| Density | 0.939-0.945 |
| Refractive Index | 1.493-1.499 |
3-Methylbutyl isothiocyanate; 1-Isothiocyanato-3-methylbutane; isoamyl isothiocyanate; Butane, 1-isothiocyanato-3-methyl-; UNII-HLP916O2C9; HLP916O2C9; ISOPENTYL ISOTHIOCYANATE; FEMA NO. 4423; DTXSID00211876; ISOAMYL ISOTHIOCYANATE [FHFI]; ISOTHIOCYANIC ACID, ISOPENTYL ESTER; RefChem:148999; DTXCID30134367; JATNWMBUDXLMEO-UHFFFAOYSA-N; 628-03-5; 3-methylbutylisothiocyanate
| Regulatory & Food Contact | FDA Substance added to food: FLAVORING AGENT OR ADJUVANT FLAVOURING_AGENT: Flavouring Agent Flavoring Agents Green ">RS 952-JECFA 69/123 ">FAS 60-JECFA 69/625 |
|---|
| Reported hazard statements | H226 (66.7%), H302 (66.7%), H312 (66.7%), H315 (100%), H317 (66.7%), H318 (66.7%), H319 (33.3%), H332 (66.7%) |
|---|
H226 (66.7%): Flammable liquid and vapor [Warning Flammable liquids]
H302 (66.7%): Harmful if swallowed [Warning Acute toxicity, oral]
Isoamyl isothiocyanate is identified by CAS 628-03-5, molecular formula C6H11NS and molecular weight 129.06 g/mol. UNII HLP916O2C9; InChIKey JATNWMBUDXLMEO-UHFFFAOYSA-N. Boiling Point: 183.00 to 184.00 °C. @ 760.00 mm Hg; Boiling Point: 80-82 °C (12 mm Hg); Density: 0.939-0.945.
数据来源：PubChem / Wikidata；与随货 COA 不一致时以 COA 为准。
English page: Isoamyl isothiocyanate