Isobutyl isothiocyanate (CAS 591-82-2) — formula C5H9NS, molecular weight 115.05 g/mol; category food flavors.
Isobutyl isothiocyanate (CAS 591-82-2) is a food flavors. 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 72-73 °C (30 mm Hg), LogP about 2.82. Flavors are used to provide or enhance aroma in food and beverages, and must comply with food flavoring regulations. Widely used in beverages, confectionery, baking, dairy and convenience foods to build or complement flavor profiles. 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 | 591-82-2 |
|---|---|
| Molecular Formula | C5H9NS |
| Molecular Weight | 115.05 g/mol |
| Boiling Point | 72-73 °C (30 mm Hg) |
| LogP | 2.82 |
| Packaging | 25/50kg woven bags, 20/25/50kg fibre drums, 200kg plastic drums, 1000kg IBC (subject to order confirmation) |
| Applications | confectionery, baking, dairy and convenience foods to build or complement flavor profiles. As a sourcing and distribution partner we can help locate and compare this item across domestic and cross-border channels, with COA and compliance files provided before ordering |
| Category | Flavors |
Documented applications: confectionery, baking, dairy and convenience foods to build or complement flavor profiles. As a sourcing and distribution partner we can help locate and compare this item across domestic and cross-border channels, with COA and compliance files provided before ordering.
Isobutyl isothiocyanate is a flavoring compound with CAS registry number 591-82-2 and molecular formula C5H9NS (molecular weight 115.05 g/mol), belonging to the food flavors segment of chemical raw materials.
CAS number: 591-82-2
Its molecular formula C5H9NS comprises 5 C, 9 H, 1 N, 1 S atoms.
Also known as: Isobutyl isothiocyanate · 异硫氰酸异丁酯
Category: food flavors
The CAS registry number of Isobutyl isothiocyanate is 591-82-2.
Molecular formula C5H9NS, molecular weight 115.05 g/mol.
It is also registered under: Isobutyl isothiocyanate, 异硫氰酸异丁酯.
Recorded applications: confectionery, baking, dairy and convenience foods to build or complement flavor profiles. As a sourcing and distribution partner we can help locate and compare this item across domestic and cross-border channels, with COA and compliance files provided before ordering.
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 Isobutyl isothiocyanate (CAS 591-82-2), compiled from public chemistry databases.
| 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 |
| Boiling Point | 72-73 °C (30 mm Hg) |
|---|---|
| Density | 0.935-0.945 |
| LogP | 2.82 |
| Refractive Index | 1.491-1.499 |
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
| 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 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.
Source: PubChem / Wikidata; the batch COA governs where values differ.
Supplier: Jinan Shenghe Chemical Co., Ltd.
中文页面: 异硫氰酸异丁酯