3-巯基-2-丁酮，CAS 登记号 40789-98-8，由济南圣和化工有限公司现货供应，可提供纯度 按批次COA提供(不公开发布) 的规格，下游主要用于食用香精；有机化学品。支持样品与小批量试用，批量价格请联系我们获取，验收以批次 COA 为准。
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3-Mercapto-2-butanone is identified by CAS 40789-98-8, molecular formula C4H8OS and molecular weight 104.03 g/mol. UNII 99G79565PJ; ChEBI 166838; InChIKey XLMPYCGSRHSSSX-UHFFFAOYSA-N. Boiling Point: 50 °C (18 mm Hg); Density: 1.016 (20 °C); Refractive Index: 1.469-1.479.
| CAS Registry Number | 40789-98-8 |
|---|---|
| PubChem CID | 38679 |
| Molecular formula | C4H8OS |
| Molecular weight | 104.03 g/mol |
| IUPAC name | 3-sulfanylbutan-2-one |
| InChIKey | XLMPYCGSRHSSSX-UHFFFAOYSA-N |
| UNII (FDA) | 99G79565PJ |
| ChEBI ID | CHEBI:166838 |
| FEMA number | 3298 |
| JECFA number | 558 |
| Molecular Weight | 104.17 |
|---|---|
| XLogP3 | 0.7 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 1 |
| Exact Mass | 104.02958605 |
| Monoisotopic Mass | 104.02958605 |
| Topological Polar Surface Area | 18.1 |
| Heavy Atom Count | 6 |
| Formal Charge | 0 |
| Boiling Point | 50 °C (18 mm Hg) |
|---|---|
| Density | 1.016 (20 °C) |
| Refractive Index | 1.469-1.479 |
| Regulatory & Food Contact | EU Flavoring substances FDA Substance added to food: FLAVORING AGENT OR ADJUVANT Flavoring Agents FLAVOURING_AGENT: Flavouring Agent Onion No safety concern at current levels of intake when used as a flavouring agent |
|---|
| Reported hazard statements | H226 (11.7%), H302 (88.3%), H315 (99.2%), H319 (100%), H332 (88.3%), H335 (99.2%) |
|---|
H226 (11.7%): Flammable liquid and vapor [Warning Flammable liquids]
H302 (88.3%): Harmful if swallowed [Warning Acute toxicity, oral]
3-Mercapto-2-butanone; 40789-98-8; 2-Mercapto-3-butanone; 3-sulfanylbutan-2-one; 2-BUTANONE, 3-MERCAPTO-; FEMA No. 3298; Mercapto-3 butanone-2; BRN 1737689; Mercapto-3 butanone-2 [French]; EINECS 255-082-2; UNII-99G79565PJ; 99G79565PJ; DTXSID90866016; 4-01-00-03993 (Beilstein Handbook Reference); 3-MERCAPTO-2-BUTANONE [FHFI]; RefChem:94532
CAS 40789-98-8; molecular formula C4H8OS; molecular weight 104.03 g/mol.
3-Mercapto-2-butanone, 40789-98-8, 2-Mercapto-3-butanone, 3-sulfanylbutan-2-one, 2-BUTANONE, 3-MERCAPTO-, FEMA No. 3298.
Documented regulatory listings: EU Flavoring substances; FDA Substance added to food: FLAVORING AGENT OR ADJUVANT; Flavoring Agents.
Hazard statements reported: H226, H302, H315, H319, H332.
Boiling Point: 50 °C (18 mm Hg); Density: 1.016 (20 °C); Refractive Index: 1.469-1.479.
Facts on this page are taken from PubChem (US National Library of Medicine) and Wikidata. Grade-specific data — assay, moisture, particle size, packaging, shelf life — is issued per batch on the COA and is not published here.