Amyl isothiocyanate (CAS 629-12-9) — formula C6H11NS, molecular weight 129.06 g/mol.
| CAS Number | 629-12-9 |
|---|---|
| Molecular Formula | C6H11NS |
| Molecular Weight | 129.06 g/mol |
| Boiling Point | 117.00 to 119.00 °C. @ 70.00 mm Hg |
| LogP | 3.5 |
Amyl isothiocyanate is a chemical compound with CAS registry number 629-12-9 and molecular formula C6H11NS (molecular weight 129.06 g/mol).
CAS number: 629-12-9
Its molecular formula C6H11NS comprises 6 C, 11 H, 1 N, 1 S atoms.
Also known as: Amyl isothiocyanate · 丙二醇二醋酸酯
The CAS registry number of Amyl isothiocyanate is 629-12-9.
Molecular formula C6H11NS, molecular weight 129.06 g/mol.
It is also registered under: Amyl isothiocyanate, 丙二醇二醋酸酯.
Independent reference data for Amyl isothiocyanate (CAS 629-12-9), compiled from public chemistry databases.
| CAS Registry Number | 629-12-9 |
|---|---|
| PubChem CID | 69415 |
| Molecular formula | C6H11NS |
| Molecular weight | 129.06 g/mol |
| IUPAC name | 1-isothiocyanatopentane |
| InChIKey | SGHJUJBYMSVAJY-UHFFFAOYSA-N |
| UNII (FDA) | KL6U8NL15R |
| FEMA number | 4417 |
| JECFA number | 1891 |
| Molecular Weight | 129.23 |
|---|---|
| XLogP3 | 3.5 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 4 |
| Exact Mass | 129.06122053 |
| Monoisotopic Mass | 129.06122053 |
| Topological Polar Surface Area | 44.5 |
| Heavy Atom Count | 8 |
| Boiling Point | 117.00 to 119.00 °C. @ 70.00 mm Hg |
|---|---|
| Boiling Point | 101-103 °C (35 mm Hg) |
| Density | 0.942-0948 (20 °C) |
| Refractive Index | 1.495-1.501 |
Pentyl isothiocyanate; 629-12-9; 1-Isothiocyanatopentane; Amyl isothiocyanate; 1-pentyl isothiocyanate; n-Pentyl isothiocyanate; Pentane, 1-isothiocyanato-; KL6U8NL15R; EINECS 211-075-6; FEMA NO. 4417; DTXSID10212071; AMYL ISOTHIOCYANATE [FHFI]; ISOTHIOCYANIC ACID, PENTYL ESTER; RefChem:557941; DTXCID10134562; 211-075-6
| 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 69/126 |
|---|
| Reported hazard statements | H302 (80%), H312 (80%), H314 (100%), H332 (80%) |
|---|
H302 (80%): Harmful if swallowed [Warning Acute toxicity, oral]
H312 (80%): Harmful in contact with skin [Warning Acute toxicity, dermal]
Amyl isothiocyanate is identified by CAS 629-12-9, molecular formula C6H11NS and molecular weight 129.06 g/mol. UNII KL6U8NL15R; InChIKey SGHJUJBYMSVAJY-UHFFFAOYSA-N. Boiling Point: 117.00 to 119.00 °C. @ 70.00 mm Hg; Boiling Point: 101-103 °C (35 mm Hg); Density: 0.942-0948 (20 °C).
Source: PubChem / Wikidata; the batch COA governs where values differ.
Supplier: Jinan Shenghe Chemical Co., Ltd.
中文页面: 丙二醇二醋酸酯