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3-Mercapto-2-methylpentanal is identified by CAS 227456-28-2, molecular formula C6H12OS and molecular weight 132.06 g/mol. UNII 04LG18GGDN; ChEBI 173357; InChIKey FSAGSGCELJTQFN-UHFFFAOYSA-N. Boiling Point: 98.00 to 100.00 °C. @ 10.00 mm Hg; Boiling Point: 98-100 °C (10 mm Hg); Density: 1.095-1.103.
| CAS Registry Number | 227456-28-2 |
|---|---|
| PubChem CID | 527435 |
| Molecular formula | C6H12OS |
| Molecular weight | 132.06 g/mol |
| IUPAC name | 2-methyl-3-sulfanylpentanal |
| InChIKey | FSAGSGCELJTQFN-UHFFFAOYSA-N |
| UNII (FDA) | 04LG18GGDN |
| ChEBI ID | CHEBI:173357 |
| FEMA number | 3994 |
| JECFA number | 1292 |
| Molecular Weight | 132.23 |
|---|---|
| XLogP3 | 1.5 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 3 |
| Exact Mass | 132.06088618 |
| Monoisotopic Mass | 132.06088618 |
| Topological Polar Surface Area | 18.1 |
| Heavy Atom Count | 8 |
| Formal Charge | 0 |
| Boiling Point | 98.00 to 100.00 °C. @ 10.00 mm Hg |
|---|---|
| Boiling Point | 98-100 °C (10 mm Hg) |
| Density | 1.095-1.103 |
| Refractive Index | 1.523-1.529 |
| Regulatory & Food Contact | EU Flavoring substances FDA Substance added to food: FLAVORING AGENT OR ADJUVANT Flavoring Agents FLAVOURING_AGENT: Flavouring Agent Meat Broth, Onion No safety concern at current levels of intake when used as a flavouring agent |
|---|
| Reported hazard statements | H226 (100%) |
|---|
H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]
P210, P233, P240, P241, P242, P243, P280, P303+P361+P353, P370+P378, P403+P235, and P501 (click each P-code to see the statement)
3-Mercapto-2-methylpentanal; 227456-28-2; Pentanal, 3-mercapto-2-methyl-; FEMA no. 3994; UNII-04LG18GGDN; 04LG18GGDN; 3-Mercapto-2-methylpentanal [FHFI]; RefChem:94534; 2-Methyl-3-sulphanylpentanal; FSAGSGCELJTQFN-UHFFFAOYSA-N; 2-methyl-3-sulfanylpentanal; 2-methyl-3-sulanylpentanal; SCHEMBL2865536; DTXSID80945425; CHEBI:173357; AKOS015897569
CAS 227456-28-2; molecular formula C6H12OS; molecular weight 132.06 g/mol.
3-Mercapto-2-methylpentanal, 227456-28-2, Pentanal, 3-mercapto-2-methyl-, FEMA no. 3994, UNII-04LG18GGDN, 04LG18GGDN.
Documented regulatory listings: EU Flavoring substances; FDA Substance added to food: FLAVORING AGENT OR ADJUVANT; Flavoring Agents.
Hazard statements reported: H226.
Boiling Point: 98.00 to 100.00 °C. @ 10.00 mm Hg; Boiling Point: 98-100 °C (10 mm Hg); Density: 1.095-1.103; Refractive Index: 1.523-1.529.
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.