3-Butenyl isothiocyanate (CAS 3386-97-8) — formula C5H7NS, molecular weight 113.03 g/mol; category food flavors.
3-Butenyl isothiocyanate (CAS 3386-97-8) is a food flavors. Its molecular formula C5H7NS comprises 5 C, 7 H, 1 N, 1 S atoms. Its molecular weight is about 113.03 g/mol. Reported physicochemical data: boiling point around 163.00 to 164.00 °C. @ 760.00 mm Hg, LogP about 2.7. 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 | 3386-97-8 |
|---|---|
| Molecular Formula | C5H7NS |
| Molecular Weight | 113.03 g/mol |
| Boiling Point | 163.00 to 164.00 °C. @ 760.00 mm Hg |
| LogP | 2.7 |
| 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.
3-Butenyl isothiocyanate is a flavoring compound with CAS registry number 3386-97-8 and molecular formula C5H7NS (molecular weight 113.03 g/mol), belonging to the food flavors segment of chemical raw materials.
CAS number: 3386-97-8
Its molecular formula C5H7NS comprises 5 C, 7 H, 1 N, 1 S atoms.
Also known as: 3-Butenyl isothiocyanate · 3-异硫氰酸异丁酯
Category: food flavors
The CAS registry number of 3-Butenyl isothiocyanate is 3386-97-8.
Molecular formula C5H7NS, molecular weight 113.03 g/mol.
It is also registered under: 3-Butenyl isothiocyanate, 3-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 3-Butenyl isothiocyanate (CAS 3386-97-8), compiled from public chemistry databases.
| CAS Number | 3386-97-8 |
|---|---|
| PubChem CID | 76922 |
| Molecular Formula | C5H7NS |
| Molecular Weight | 113.03 g/mol |
| IUPAC Name | 4-isothiocyanatobut-1-ene |
| InChIKey | SKIHGKNFJKJXPX-UHFFFAOYSA-N |
| UNII (FDA) | 13O98H1EW1 |
| Molecular Weight | 113.18 |
|---|---|
| XLogP3 | 2.7 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 3 |
| Exact Mass | 113.02992040 |
| Monoisotopic Mass | 113.02992040 |
| Topological Polar Surface Area | 44.5 |
| Heavy Atom Count | 7 |
| Boiling Point | 163.00 to 164.00 °C. @ 760.00 mm Hg |
|---|---|
| Boiling Point | 75-77 °C (14 mm Hg) |
| Solubility | 0.46 mg/mL at 20 °C |
| Density | 0.990-0.996 (20 °C) |
| Refractive Index | 1.520-1.526 |
3-Butenyl isothiocyanate; 3386-97-8; 4-isothiocyanatobut-1-ene; 1-Butene, 4-isothiocyanato-; Isothiocyanic Acid 3-Buten-1-yl Ester; 3-Buten-1-yl Isothiocyanate; 4-Isothiocyanato-1-butene; Isothiocyanic acid, 3-butenyl ester; MFCD00191660; 3-butenylisothiocyanate; But-3-enyl isothiocyanate; CHEMBL3593942; 13O98H1EW1; UNII-13O98H1EW1; Isothiocyanic acid, 3-butenyl ester (6CI,7CI,8CI); 4-Isothiocyanato-1-butene; EINECS 222-209-8
| Regulatory & food contact | EU Flavoring substances FDA Substance added to food: FLAVORING AGENT OR ADJUVANT Flavoring Agents Floral No safety concern at current levels of intake when used as a flavouring agent ">RS 952-JECFA 69/124 |
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| Notified hazard statements | H226 (33.3%), H301 (83.3%), H302 (16.7%), H310 (33.3%), H311 (16.7%), H314 (16.7%), H315 (66.7%), H317 (16.7%) |
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Source: PubChem / Wikidata; the batch COA governs where values differ.
Supplier: Jinan Shenghe Chemical Co., Ltd.
中文页面: 3-异硫氰酸异丁酯