2-Butyl isothiocyanate (CAS 4426-79-3) — formula C5H9NS, molecular weight 115.05 g/mol; category food flavors.
2-Butyl isothiocyanate (CAS 4426-79-3) is a chemical raw material in the food flavors category. Its molecular formula C5H9NS comprises 5 C, 9 H, 1 N, 1 S atoms. Its molecular weight is about 115.05 g/mol. Reported physicochemical data: boiling point around 69-70 °C (27 mm Hg), LogP about 2.81. As a sourcing and distribution partner we help locate and compare this item across domestic and cross-border channels, arranging samples and batch orders with full COA and compliance files.
| CAS Number | 4426-79-3 |
|---|---|
| Molecular Formula | C5H9NS |
| Molecular Weight | 115.05 g/mol |
| Boiling Point | 69-70 °C (27 mm Hg) |
| LogP | 2.81 |
| Packaging | 25/50kg woven bags, 20/25/50kg fibre drums, 200kg plastic drums, 1000kg IBC (subject to order confirmation) |
| Applications | 典型应用领域：食品增香, 日化。规格/纯度：以批次 COA 为准。包装：25/50kg 编织袋, 20/25/50kg 纸板桶, 200kg 塑料桶, 1000kg IBC（以订单确认为准）。储存：阴凉干燥, 密封保存 |
| Category | Flavors |
Documented applications: 典型应用领域：食品增香, 日化。规格/纯度：以批次 COA 为准。包装：25/50kg 编织袋, 20/25/50kg 纸板桶, 200kg 塑料桶, 1000kg IBC（以订单确认为准）。储存：阴凉干燥, 密封保存.
2-Butyl isothiocyanate is a flavoring compound with CAS registry number 4426-79-3 and molecular formula C5H9NS (molecular weight 115.05 g/mol), belonging to the food flavors segment of chemical raw materials.
CAS number: 4426-79-3
Its molecular formula C5H9NS comprises 5 C, 9 H, 1 N, 1 S atoms.
Also known as: 2-Butyl isothiocyanate · 异硫氰酸仲丁酯
Category: food flavors
The CAS registry number of 2-Butyl isothiocyanate is 4426-79-3.
Molecular formula C5H9NS, molecular weight 115.05 g/mol.
It is also registered under: 2-Butyl isothiocyanate, 异硫氰酸仲丁酯.
Recorded applications: 典型应用领域：食品增香, 日化。规格/纯度：以批次 COA 为准。包装：25/50kg 编织袋, 20/25/50kg 纸板桶, 200kg 塑料桶, 1000kg IBC（以订单确认为准）。储存：阴凉干燥, 密封保存.
Category: Flavors.
Packaging is agreed per order, from lab-scale packs to bulk, and confirmed with each order rather than fixed on the page. A Certificate of Analysis (COA) ships with every batch and MSDS is available; where the end use carries a regulatory limit (food contact, pharmaceutical or cosmetic), state the standard at enquiry and the grade is set against it.
Independent reference data for 2-Butyl isothiocyanate (CAS 4426-79-3), compiled from public chemistry databases.
| CAS Number | 4426-79-3 |
|---|---|
| PubChem CID | 78151 |
| Molecular Formula | C5H9NS |
| Molecular Weight | 115.05 g/mol |
| IUPAC Name | 2-isothiocyanatobutane |
| InChIKey | TUFJIDJGIQOYFY-UHFFFAOYSA-N |
| UNII (FDA) | 126JI237AW |
| 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 |
| Boiling Point | 69-70 °C (27 mm Hg) |
|---|---|
| Density | 0.938-0.946 |
| LogP | 2.81 |
| Refractive Index | 1.490-1.497 |
sec-Butyl isothiocyanate; 4426-79-3; 2-Isothiocyanatobutane; 2-Butyl isothiocyanate; Butane, 2-isothiocyanato-; 2-Butylisothiocyanate; Isothiocyanic acid, sec-butyl ester; 1-Methylpropyl isothiocyanate; FEMA NO. 4419; DTXSID80863392; 126JI237AW; 2-BUTYLISOTHIOCYANATE [FHFI]; EINECS 224-609-8; RefChem:468093; DTXCID90812018; (+-)-2-BUTYL ISOTHIOCYANATE
| Regulatory & food contact | FDA Substance added to food: FLAVORING AGENT OR ADJUVANT Flavoring Agents Green No safety concern at current levels of intake when used as a flavouring agent ">RS 952-JECFA 69/124 ">FAS 60-JECFA 69/625 |
|---|
| Notified hazard statements | H226 (66.7%), H301 (66.7%), H314 (66.7%), H315 (33.3%), H319 (33.3%), H331 (66.7%), H335 (66.7%) |
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Source: PubChem / Wikidata; the batch COA governs where values differ.
Supplier: Jinan Shenghe Chemical Co., Ltd.
中文页面: 异硫氰酸仲丁酯