丙二醇二醋酸酯（CAS 629-12-9）：分子式 C6H11NS、分子量 129.23。
| CAS号 | 629-12-9 |
|---|---|
| 分子式 | C6H11NS |
| 分子量 | 129.23 |
| 沸点 | 117.00 to 119.00 °C. @ 70.00 mm Hg |
| LogP | 3.5 |
| 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。
丙二醇二醋酸酯 是一种化工化合物，登记 CAS 号为 629-12-9，分子式 C6H11NS（分子量 129.23）。
登记 CAS 号：629-12-9
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：丙二醇二醋酸酯 · Amyl isothiocyanate
丙二醇二醋酸酯 的 CAS 登记号为 629-12-9。
分子式 C6H11NS，分子量 129.23。
别名/同义词：丙二醇二醋酸酯、Amyl isothiocyanate。
登记用途：Use Classification: Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes、Flavoring Agents -> JECFA Flavorings Index。
丙二醇二醋酸酯（CAS 629-12-9）的独立参考数据，整理自公开化学数据库。
| CAS Registry Number | 629-12-9 |
|---|---|
| PubChem CID | 69415 |
| Molecular formula | C6H11NS |
| Molecular weight | 129.06 g/mol |
| IUPAC name | 1-isothiocyanatopentane |
| InChIKey | SGHJUJBYMSVAJY-UHFFFAOYSA-N |
| UNII (FDA) | KL6U8NL15R |
| FEMA number | 4417 |
| JECFA number | 1891 |
| Molecular Weight | 129.23 |
|---|---|
| XLogP3 | 3.5 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 4 |
| Exact Mass | 129.06122053 |
| Monoisotopic Mass | 129.06122053 |
| Topological Polar Surface Area | 44.5 |
| Heavy Atom Count | 8 |
| Boiling Point | 117.00 to 119.00 °C. @ 70.00 mm Hg |
|---|---|
| Boiling Point | 101-103 °C (35 mm Hg) |
| Density | 0.942-0948 (20 °C) |
| Refractive Index | 1.495-1.501 |
Pentyl isothiocyanate; 629-12-9; 1-Isothiocyanatopentane; Amyl isothiocyanate; 1-pentyl isothiocyanate; n-Pentyl isothiocyanate; Pentane, 1-isothiocyanato-; KL6U8NL15R; EINECS 211-075-6; FEMA NO. 4417; DTXSID10212071; AMYL ISOTHIOCYANATE [FHFI]; ISOTHIOCYANIC ACID, PENTYL ESTER; RefChem:557941; DTXCID10134562; 211-075-6
| 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 69/126 |
|---|
| Reported hazard statements | H302 (80%), H312 (80%), H314 (100%), H332 (80%) |
|---|
H302 (80%): Harmful if swallowed [Warning Acute toxicity, oral]
H312 (80%): Harmful in contact with skin [Warning Acute toxicity, dermal]
Amyl isothiocyanate is identified by CAS 629-12-9, molecular formula C6H11NS and molecular weight 129.06 g/mol. UNII KL6U8NL15R; InChIKey SGHJUJBYMSVAJY-UHFFFAOYSA-N. Boiling Point: 117.00 to 119.00 °C. @ 70.00 mm Hg; Boiling Point: 101-103 °C (35 mm Hg); Density: 0.942-0948 (20 °C).
数据来源：PubChem / Wikidata；与随货 COA 不一致时以 COA 为准。
English page: Amyl isothiocyanate