异硫氰酸异丁酯，CAS 登记号 591-82-2，由济南圣和化工有限公司现货供应，可提供纯度 按批次COA提供(不公开发布) 的规格，下游主要用于食用香精。支持样品与小批量试用，批量价格请联系我们获取，验收以批次 COA 为准。
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本页已列出 异硫氰酸异丁酯 的 CAS 号：591-82-2，可与随货 COA 核对。
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Isobutyl isothiocyanate is identified by CAS 591-82-2, molecular formula C5H9NS and molecular weight 115.05 g/mol. UNII A498ZC6Z4F; InChIKey NSDDRJXKROCWRZ-UHFFFAOYSA-N. Boiling Point: 72-73 °C (30 mm Hg); Density: 0.935-0.945; LogP: 2.82.
| CAS Registry Number | 591-82-2 |
|---|---|
| PubChem CID | 68960 |
| Molecular formula | C5H9NS |
| Molecular weight | 115.05 g/mol |
| IUPAC name | 1-isothiocyanato-2-methylpropane |
| InChIKey | NSDDRJXKROCWRZ-UHFFFAOYSA-N |
| UNII (FDA) | A498ZC6Z4F |
| FEMA number | 4424 |
| JECFA number | 1886 |
| Molecular Weight | 115.20 |
|---|---|
| XLogP3 | 2.8 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 2 |
| Exact Mass | 115.04557046 |
| Monoisotopic Mass | 115.04557046 |
| Topological Polar Surface Area | 44.5 |
| Heavy Atom Count | 7 |
| Formal Charge | 0 |
| Boiling Point | 72-73 °C (30 mm Hg) |
|---|---|
| Density | 0.935-0.945 |
| LogP | 2.82 |
| Refractive Index | 1.491-1.499 |
| 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 69/123 |
|---|
| Reported hazard statements | H226 (88.9%), H301 (11.1%), H302 (77.8%), H312 (66.7%), H314 (66.7%), H315 (33.3%), H318 (11.1%), H319 (33.3%) |
|---|
H226 (88.9%): Flammable liquid and vapor [Warning Flammable liquids]
H301 (11.1%): Toxic if swallowed [Danger Acute toxicity, oral]
Isobutyl isothiocyanate; 1-Isothiocyanato-2-methylpropane; i-Butyl isothiocyanate; 2-Methylpropyl isothiocyanate; Isothiocyanic acid, isobutyl ester; Propane, 1-isothiocyanato-2-methyl-; UNII-A498ZC6Z4F; EINECS 209-733-2; A498ZC6Z4F; BRN 1740371; 4-04-00-00653 (Beilstein Handbook Reference); NSDDRJXKROCWRZ-UHFFFAOYSA-; DTXSID10207846; ISOBUTYL ISOTHIOCYANATE [FHFI]; 2-METHYL-1-PROPYL ISOTHIOCYANATE; RefChem:149088
CAS 591-82-2; molecular formula C5H9NS; molecular weight 115.05 g/mol.
Isobutyl isothiocyanate, 1-Isothiocyanato-2-methylpropane, i-Butyl isothiocyanate, 2-Methylpropyl isothiocyanate, Isothiocyanic acid, isobutyl ester, Propane, 1-isothiocyanato-2-methyl-.
Documented regulatory listings: FDA Substance added to food: FLAVORING AGENT OR ADJUVANT; FLAVOURING_AGENT: Flavouring Agent; Flavoring Agents.
Hazard statements reported: H226, H301, H302, H312, H314.
Boiling Point: 72-73 °C (30 mm Hg); Density: 0.935-0.945; LogP: 2.82; Refractive Index: 1.491-1.499.
Facts on this page are taken from PubChem (US National Library of Medicine) and Wikidata. Grade-specific data — assay, moisture, particle size, packaging, shelf life — is issued per batch on the COA and is not published here.