4-Methyl-4-mercapto-pentan-2-one (CAS 19872-52-7) — formula C6H12OS, molecular weight 132.23; category organic chemicals.
4-Methyl-4-mercapto-pentan-2-one is a carbon-based organic compound with CAS registry number 19872-52-7 and molecular formula C6H12OS (molecular weight 132.23), belonging to the organic chemicals segment of chemical raw materials.
CAS number: 19872-52-7
Its molecular formula C6H12OS comprises 6 C, 12 H, 1 O, 1 S atoms.
Also known as: 4-Methyl-4-mercapto-pentan-2-one · 4-mercapto-4-methylpentan-2-one · 4-Mercapto-4-methyl-2-pentanone
Category: organic chemicals
The CAS registry number of 4-Methyl-4-mercapto-pentan-2-one is 19872-52-7.
Molecular formula C6H12OS, molecular weight 132.23.
It is also registered under: 4-Methyl-4-mercapto-pentan-2-one, 4-mercapto-4-methylpentan-2-one, 4-Mercapto-4-methyl-2-pentanone.
Category: Organic Chemicals.
Public-database records for 4-Methyl-4-mercapto-pentan-2-one (CAS 19872-52-7), reproduced here for independent cross-checking.
| GHS notification summary | 71.2% (116 / 163) |
|---|---|
| Reported hazard statements | H226 (28.8%), H315 (24.5%), H319 (27.6%), H335 (27%) |
This chemical does not meet GHS hazard criteria for 71.2% (116 of 163) of all reports.
H226 (28.8%): Flammable liquid and vapor [Warning Flammable liquids]
| Regulatory & Food Contact | EU Flavoring substances FDA Substance added to food: FLAVORING AGENT OR ADJUVANT Flavoring Agents FLAVOURING_AGENT: Flavouring Agent Black Currant, Box Tree, Cat, Citrus, Meat No safety concern at current levels of intake when used as a flavouring agent |
|---|---|
| GHS notification summary | 71.2% (116 / 163) |
| 沸点 | 47-49 °C (15 mm Hg) |
|---|---|
| 密度 | 1.032-1.037 |
| 折射率 | 1.431-1.437 |
| CAS Registry Number | 19872-52-7 |
|---|---|
| PubChem CID | 88290 |
| 分子式 | C6H12OS |
| 分子量 | 132.06 g/mol |
| IUPAC 名称 | 4-methyl-4-sulfanylpentan-2-one |
| InChIKey | QRNZMFDCKKEPSX-UHFFFAOYSA-N |
| UNII（FDA） | 9524RG5ZQL |
| ChEBI 编号 | CHEBI:77856 |
| FEMA 编号 | 3997 |
| JECFA 编号 | 1293 |
19872-52-7; 4-Mercapto-4-methyl-2-pentanone; 4-Mercapto-4-methylpentan-2-one; 4-methyl-4-sulfanylpentan-2-one; 2-Pentanone, 4-mercapto-4-methyl-; 4-methyl-4-mercapto-2-pentanone; 9524RG5ZQL; DTXSID8051839; FEMA NO. 3997; CHEBI:77856; 2-MERCAPTO-2-METHYLPENTAN-4-ONE; RefChem:524398; DTXCID3030395; 243-386-8; 4-Methyl-4-mercaptopentan-2-one; 4-Methyl-4-thiolpentan-2-one
| 分子量 | 132.23 |
|---|---|
| XLogP3 | 0.8 |
| 氢键供体数 | 1 |
| 氢键受体数 | 2 |
| 可旋转键数 | 2 |
| 精确质量 | 132.06088618 |
| 单同位素质量 | 132.06088618 |
| 拓扑极性表面积 | 18.1 |
| 重原子数 | 8 |
| 形式电荷 | 0 |
4-Mercapto-4-methyl-2-pentanone is identified by CAS 19872-52-7, molecular formula C6H12OS and molecular weight 132.06 g/mol. UNII 9524RG5ZQL; ChEBI 77856; InChIKey QRNZMFDCKKEPSX-UHFFFAOYSA-N. 沸点: 47-49 °C (15 mm Hg); 密度: 1.032-1.037; Refractive Index: 1.431-1.437.
Source: PubChem / Wikidata; the batch COA governs where values differ.
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