4-Pentenyl isothiocyanate (CAS 18060-79-2) — formula C6H9NS, molecular weight 127.05 g/mol; category food flavors.
4-Pentenyl isothiocyanate (CAS 18060-79-2) is a food flavors. Its molecular formula C6H9NS comprises 6 C, 9 H, 1 N, 1 S atoms. Its molecular weight is about 127.05 g/mol. Reported physicochemical data: boiling point around 182.00 to 183.00 °C. @ 760.00 mm Hg, LogP about 3.1. 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 | 18060-79-2 |
|---|---|
| Molecular Formula | C6H9NS |
| Molecular Weight | 127.05 g/mol |
| Boiling Point | 182.00 to 183.00 °C. @ 760.00 mm Hg |
| LogP | 3.1 |
| 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.
4-Pentenyl isothiocyanate is a flavoring compound with CAS registry number 18060-79-2 and molecular formula C6H9NS (molecular weight 127.05 g/mol), belonging to the food flavors segment of chemical raw materials.
CAS number: 18060-79-2
Its molecular formula C6H9NS comprises 6 C, 9 H, 1 N, 1 S atoms.
Also known as: 4-Pentenyl isothiocyanate · 4-戊烯基异硫氰酸酯
Category: food flavors
The CAS registry number of 4-Pentenyl isothiocyanate is 18060-79-2.
Molecular formula C6H9NS, molecular weight 127.05 g/mol.
It is also registered under: 4-Pentenyl isothiocyanate, 4-戊烯基异硫氰酸酯.
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 4-Pentenyl isothiocyanate (CAS 18060-79-2), compiled from public chemistry databases.
| CAS Registry Number | 18060-79-2 |
|---|---|
| PubChem CID | 87436 |
| Molecular formula | C6H9NS |
| Molecular weight | 127.05 g/mol |
| IUPAC name | 5-isothiocyanatopent-1-ene |
| InChIKey | DBISBKDNOKIADM-UHFFFAOYSA-N |
| UNII (FDA) | HL8X1CRR9B |
| ChEBI ID | CHEBI:138749 |
| FEMA number | 4427 |
| JECFA number | 1893 |
| Molecular Weight | 127.21 |
|---|---|
| XLogP3 | 3.1 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 4 |
| Exact Mass | 127.04557046 |
| Monoisotopic Mass | 127.04557046 |
| Topological Polar Surface Area | 44.5 |
| Heavy Atom Count | 8 |
| Boiling Point | 182.00 to 183.00 °C. @ 760.00 mm Hg |
|---|---|
| Boiling Point | 57-58 °C (3 mm Hg) |
| Solubility | 0.16 mg/mL at 20 °C |
| Density | 0.970-0.976 (20 °C) |
| Refractive Index | 1.513-1.519 |
4-Pentenyl isothiocyanate; 18060-79-2; 5-isothiocyanatopent-1-ene; 1-Pentene, 5-isothiocyanato-; 5-Isothiocyanato-1-pentene; 5-isothiocyano-1-pentene; UNII-HL8X1CRR9B; HL8X1CRR9B; FEMA NO. 4427; DBISBKDNOKIADM-UHFFFAOYSA-; DTXSID70170986; 4-PENTENYL ISOTHIOCYANATE [FHFI]; ISOTHIOCYANIC ACID, 4-PENTENYL ESTER; RefChem:100306; DTXCID0093477; DBISBKDNOKIADM-UHFFFAOYSA-N
| Regulatory & Food Contact | FDA Substance added to food: FLAVORING AGENT OR ADJUVANT FLAVOURING_AGENT: Flavouring Agent Flavoring Agents Horseradish, Mustard No safety concern at current levels of intake when used as a flavouring agent ">RS 952-JECFA 69/125 |
|---|
| Reported hazard statements | H226 (66.7%), H301 (33.3%), H302 (66.7%), H312 (33.3%), H315 (66.7%), H319 (100%), H331 (33.3%), H332 (33.3%) |
|---|
H226 (66.7%): Flammable liquid and vapor [Warning Flammable liquids]
H301 (33.3%): Toxic if swallowed [Danger Acute toxicity, oral]
4-Pentenyl isothiocyanate is identified by CAS 18060-79-2, molecular formula C6H9NS and molecular weight 127.05 g/mol. UNII HL8X1CRR9B; ChEBI 138749; InChIKey DBISBKDNOKIADM-UHFFFAOYSA-N. Boiling Point: 182.00 to 183.00 °C. @ 760.00 mm Hg; Boiling Point: 57-58 °C (3 mm Hg); Solubility: 0.16 mg/mL at 20 °C.
Source: PubChem / Wikidata; the batch COA governs where values differ.
Supplier: Jinan Shenghe Chemical Co., Ltd.
中文页面: 4-戊烯基异硫氰酸酯