4-戊烯基异硫氰酸酯（CAS 18060-79-2）：分子式 C6H9NS、分子量 127.21。
| CAS号 | 18060-79-2 |
|---|---|
| 分子式 | C6H9NS |
| 分子量 | 127.21 |
| 沸点 | 182.00 to 183.00 °C. @ 760.00 mm Hg |
| LogP | 3.1 |
| 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。
4-戊烯基异硫氰酸酯 是一种化工化合物，登记 CAS 号为 18060-79-2，分子式 C6H9NS（分子量 127.21）。
登记 CAS 号：18060-79-2
其分子式 C6H9NS 由 6 个碳、9 个氢、1 个氮、1 个硫 组成。
别名/同义词：4-戊烯基异硫氰酸酯 · 4-Pentenyl isothiocyanate
4-戊烯基异硫氰酸酯 的 CAS 登记号为 18060-79-2。
分子式 C6H9NS，分子量 127.21。
别名/同义词：4-戊烯基异硫氰酸酯、4-Pentenyl isothiocyanate。
登记用途：Use Classification: Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes、Flavoring Agents -> JECFA Flavorings Index。
4-戊烯基异硫氰酸酯（CAS 18060-79-2）的独立参考数据，整理自公开化学数据库。
| CAS Registry Number | 18060-79-2 |
|---|---|
| PubChem CID | 87436 |
| Molecular formula | C6H9NS |
| Molecular weight | 127.05 g/mol |
| IUPAC name | 5-isothiocyanatopent-1-ene |
| InChIKey | DBISBKDNOKIADM-UHFFFAOYSA-N |
| UNII (FDA) | HL8X1CRR9B |
| ChEBI ID | CHEBI:138749 |
| FEMA number | 4427 |
| JECFA number | 1893 |
| Molecular Weight | 127.21 |
|---|---|
| XLogP3 | 3.1 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 4 |
| Exact Mass | 127.04557046 |
| Monoisotopic Mass | 127.04557046 |
| Topological Polar Surface Area | 44.5 |
| Heavy Atom Count | 8 |
| Boiling Point | 182.00 to 183.00 °C. @ 760.00 mm Hg |
|---|---|
| Boiling Point | 57-58 °C (3 mm Hg) |
| Solubility | 0.16 mg/mL at 20 °C |
| Density | 0.970-0.976 (20 °C) |
| Refractive Index | 1.513-1.519 |
4-Pentenyl isothiocyanate; 18060-79-2; 5-isothiocyanatopent-1-ene; 1-Pentene, 5-isothiocyanato-; 5-Isothiocyanato-1-pentene; 5-isothiocyano-1-pentene; UNII-HL8X1CRR9B; HL8X1CRR9B; FEMA NO. 4427; DBISBKDNOKIADM-UHFFFAOYSA-; DTXSID70170986; 4-PENTENYL ISOTHIOCYANATE [FHFI]; ISOTHIOCYANIC ACID, 4-PENTENYL ESTER; RefChem:100306; DTXCID0093477; DBISBKDNOKIADM-UHFFFAOYSA-N
| Regulatory & Food Contact | FDA Substance added to food: FLAVORING AGENT OR ADJUVANT FLAVOURING_AGENT: Flavouring Agent Flavoring Agents Horseradish, Mustard No safety concern at current levels of intake when used as a flavouring agent ">RS 952-JECFA 69/125 |
|---|
| Reported hazard statements | H226 (66.7%), H301 (33.3%), H302 (66.7%), H312 (33.3%), H315 (66.7%), H319 (100%), H331 (33.3%), H332 (33.3%) |
|---|
H226 (66.7%): Flammable liquid and vapor [Warning Flammable liquids]
H301 (33.3%): Toxic if swallowed [Danger Acute toxicity, oral]
4-Pentenyl isothiocyanate is identified by CAS 18060-79-2, molecular formula C6H9NS and molecular weight 127.05 g/mol. UNII HL8X1CRR9B; ChEBI 138749; InChIKey DBISBKDNOKIADM-UHFFFAOYSA-N. Boiling Point: 182.00 to 183.00 °C. @ 760.00 mm Hg; Boiling Point: 57-58 °C (3 mm Hg); Solubility: 0.16 mg/mL at 20 °C.
数据来源：PubChem / Wikidata；与随货 COA 不一致时以 COA 为准。
English page: 4-Pentenyl isothiocyanate