3-(甲硫基)丙基异硫氰酸酯（CAS 505-79-3）：分子式 C5H9NS2、分子量 147.3。
| CAS号 | 505-79-3 |
|---|---|
| 分子式 | C5H9NS2 |
| 分子量 | 147.3 |
| 沸点 | 254.00 °C. @ 760.00 mm Hg |
| LogP | 2.6 |
| 应用领域 | Use Classification: Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes、Flavoring Agents -> JECFA Flavorings Index、General Manufacturing Information: Propane、1-isothiocyanato-3-(methylthio)-: ACTIVE |
登记用途：Use Classification: Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes、Flavoring Agents -> JECFA Flavorings Index、General Manufacturing Information: Propane、1-isothiocyanato-3-(methylthio)-: ACTIVE。
3-(甲硫基)丙基异硫氰酸酯 是一种化工化合物，登记 CAS 号为 505-79-3，分子式 C5H9NS2（分子量 147.3）。
登记 CAS 号：505-79-3
其分子式 C5H9NS2 由 5 个碳、9 个氢、1 个氮、2 个硫 组成。
别名/同义词：3-(甲硫基)丙基异硫氰酸酯 · 3-METHYLTHIOPROPYL ISOTHIOCYANATE
3-(甲硫基)丙基异硫氰酸酯 的 CAS 登记号为 505-79-3。
分子式 C5H9NS2，分子量 147.3。
别名/同义词：3-(甲硫基)丙基异硫氰酸酯、3-METHYLTHIOPROPYL ISOTHIOCYANATE。
登记用途：Use Classification: Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes、Flavoring Agents -> JECFA Flavorings Index、General Manufacturing Information: Propane、1-isothiocyanato-3-(methylthio)-: ACTIVE。
3-(甲硫基)丙基异硫氰酸酯（CAS 505-79-3）的独立参考数据，整理自公开化学数据库。
| CAS Registry Number | 505-79-3 |
|---|---|
| PubChem CID | 62351 |
| Molecular formula | C5H9NS2 |
| Molecular weight | 147.02 g/mol |
| IUPAC name | 1-isothiocyanato-3-methylsulfanylpropane |
| InChIKey | LDKSCZJUIURGMW-UHFFFAOYSA-N |
| UNII (FDA) | YTT13BN94Z |
| FEMA number | 3312 |
| JECFA number | 1564 |
| Molecular Weight | 147.3 |
|---|---|
| XLogP3 | 2.6 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 4 |
| Exact Mass | 147.01764164 |
| Monoisotopic Mass | 147.01764164 |
| Topological Polar Surface Area | 69.8 |
| Heavy Atom Count | 8 |
| Boiling Point | 254.00 °C. @ 760.00 mm Hg |
|---|---|
| Boiling Point | 254 °C |
| Density | 1.099-1.105 |
| Refractive Index | 1.560-1.566 |
Iberverin; 505-79-3; 3-(Methylthio)propyl isothiocyanate; 3-Methylthiopropyl isothiocyanate; PROPANE, 1-ISOTHIOCYANATO-3-(METHYLTHIO)-; FEMA No. 3312; 3-Methylmercaptopropyl isothiocyanate; Isothiocyanic acid, 3-(methylthio)propyl ester; YTT13BN94Z; DTXSID3047132; DTXCID1027132; RefChem:789637; 208-020-3; 3-(methylthio)propylisothiocyanate; 1-Isothiocyanato-3-(methylthio)propane; Ibervirin
| Regulatory & Food Contact | EU Flavoring substances FDA Substance added to food: FLAVORING AGENT OR ADJUVANT Flavoring Agents FLAVOURING_AGENT: Flavouring Agent Savory No safety concern at current levels of intake when used as a flavouring agent |
|---|
| Reported hazard statements | H301 (92.7%), H311 (94.3%), H315 (95.4%), H319 (97%), H330 (94.3%), H335 (94.5%), H400 (88.8%), H410 (88.8%) |
|---|
H301 (92.7%): Toxic if swallowed [Danger Acute toxicity, oral]
H311 (94.3%): Toxic in contact with skin [Danger Acute toxicity, dermal]
3-METHYLTHIOPROPYL ISOTHIOCYANATE is identified by CAS 505-79-3, molecular formula C5H9NS2 and molecular weight 147.02 g/mol. UNII YTT13BN94Z; InChIKey LDKSCZJUIURGMW-UHFFFAOYSA-N. Boiling Point: 254.00 °C. @ 760.00 mm Hg; Boiling Point: 254 °C; Density: 1.099-1.105.
数据来源：PubChem / Wikidata；与随货 COA 不一致时以 COA 为准。
English page: 3-METHYLTHIOPROPYL ISOTHIOCYANATE