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 chemical raw material in the food flavors category. 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. 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 | 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.
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: 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 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