丁基异硫氰酸酯（CAS 592-82-5）：分子式 C5H9NS、分子量 115.20。
| CAS号 | 592-82-5 |
|---|---|
| 分子式 | C5H9NS |
| 分子量 | 115.20 |
| 沸点 | 168.00 °C. @ 760.00 mm Hg |
| LogP | 2.92 |
| 应用领域 | Use Classification: Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes、Flavoring Agents -> JECFA Flavorings Index、General Manufacturing Information: Butane、1-isothiocyanato-: ACTIVE |
登记用途：Use Classification: Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes、Flavoring Agents -> JECFA Flavorings Index、General Manufacturing Information: Butane、1-isothiocyanato-: ACTIVE。
丁基异硫氰酸酯 是一种化工化合物，登记 CAS 号为 592-82-5，分子式 C5H9NS（分子量 115.20）。
登记 CAS 号：592-82-5
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：丁基异硫氰酸酯 · Butyl Isothiocyanate
丁基异硫氰酸酯 的 CAS 登记号为 592-82-5。
分子式 C5H9NS，分子量 115.20。
别名/同义词：丁基异硫氰酸酯、Butyl Isothiocyanate。
登记用途：Use Classification: Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes、Flavoring Agents -> JECFA Flavorings Index、General Manufacturing Information: Butane、1-isothiocyanato-: ACTIVE。
丁基异硫氰酸酯（CAS 592-82-5）的独立参考数据，整理自公开化学数据库。
| CAS Registry Number | 592-82-5 |
|---|---|
| PubChem CID | 11613 |
| Molecular formula | C5H9NS |
| Molecular weight | 115.05 g/mol |
| IUPAC name | 1-isothiocyanatobutane |
| InChIKey | LIMQQADUEULBSO-UHFFFAOYSA-N |
| UNII (FDA) | 4Y31800S6C |
| ChEBI ID | CHEBI:50534 |
| FEMA number | 4082 |
| JECFA number | 1561 |
| Molecular Weight | 115.20 |
|---|---|
| XLogP3 | 2.9 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 3 |
| Exact Mass | 115.04557046 |
| Monoisotopic Mass | 115.04557046 |
| Topological Polar Surface Area | 44.5 |
| Heavy Atom Count | 7 |
| Boiling Point | 168.00 °C. @ 760.00 mm Hg |
|---|---|
| Boiling Point | 167 °C |
| Density | 0.952-0.958 |
| LogP | 2.92 |
| Refractive Index | 1.492-1.498 |
Butyl isothiocyanate; 592-82-5; 1-Isothiocyanatobutane; n-Butyl isothiocyanate; Butane, 1-isothiocyanato-; ISOTHIOCYANIC ACID, BUTYL ESTER; CHEBI:50534; 4Y31800S6C; NSC-194808; DTXSID7060467; FEMA NO. 4082; tBITC cpd; RefChem:122264; DTXCID6042575; 209-770-4; Butylisothiocyanate
| Regulatory & Food Contact | EU Flavoring substances FDA Substance added to food: FLAVORING AGENT OR ADJUVANT Flavoring Agents FLAVOURING_AGENT: Flavouring Agent Green, Pungent, Sulfur No safety concern at current levels of intake when used as a flavouring agent |
|---|
| Reported hazard statements | H301 (65.6%), H302 (34.4%), H311 (64.4%), H312 (34.4%), H314 (98.8%), H317 (31.9%), H318 (30%), H330 (65%) |
|---|
H301 (65.6%): Toxic if swallowed [Danger Acute toxicity, oral]
H302 (34.4%): Harmful if swallowed [Warning Acute toxicity, oral]
Butyl Isothiocyanate is identified by CAS 592-82-5, molecular formula C5H9NS and molecular weight 115.05 g/mol. UNII 4Y31800S6C; ChEBI 50534; InChIKey LIMQQADUEULBSO-UHFFFAOYSA-N. Boiling Point: 168.00 °C. @ 760.00 mm Hg; Boiling Point: 167 °C; Density: 0.952-0.958.
数据来源：PubChem / Wikidata；与随货 COA 不一致时以 COA 为准。
English page: Butyl Isothiocyanate