3-Hydroxymethyl-2-octanone (CAS 59191-78-5) — formula C9H18O2, molecular weight 158.13 g/mol.
| CAS Number | 59191-78-5 |
|---|---|
| Molecular Formula | C9H18O2 |
| Molecular Weight | 158.13 g/mol |
| Boiling Point | 78-84 °C (2 mm Hg) |
| LogP | 1.8 |
| Applications | Use Classification: Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes, Flavoring Agents -> JECFA Flavorings Index, General Manufacturing Information: 2-Octanone, 3-(hydroxymethyl)-: ACTIVE |
Documented applications: Use Classification: Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes, Flavoring Agents -> JECFA Flavorings Index, General Manufacturing Information: 2-Octanone, 3-(hydroxymethyl)-: ACTIVE.
3-Hydroxymethyl-2-octanone is a chemical compound with CAS registry number 59191-78-5 and molecular formula C9H18O2 (molecular weight 158.13 g/mol).
CAS number: 59191-78-5
Its molecular formula C9H18O2 comprises 9 C, 18 H, 2 O atoms.
Also known as: 3-Hydroxymethyl-2-octanone · 3-羟甲基-2-辛酮
The CAS registry number of 3-Hydroxymethyl-2-octanone is 59191-78-5.
Molecular formula C9H18O2, molecular weight 158.13 g/mol.
It is also registered under: 3-Hydroxymethyl-2-octanone, 3-羟甲基-2-辛酮.
Recorded applications: Use Classification: Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes, Flavoring Agents -> JECFA Flavorings Index, General Manufacturing Information: 2-Octanone, 3-(hydroxymethyl)-: ACTIVE.
Independent reference data for 3-Hydroxymethyl-2-octanone (CAS 59191-78-5), compiled from public chemistry databases.
| CAS Registry Number | 59191-78-5 |
|---|---|
| PubChem CID | 62148 |
| Molecular formula | C9H18O2 |
| Molecular weight | 158.13 g/mol |
| IUPAC name | 3-(hydroxymethyl)octan-2-one |
| InChIKey | XLFYWCDNLLZTIW-UHFFFAOYSA-N |
| UNII (FDA) | 9O1364HRDW |
| ChEBI ID | CHEBI:179882 |
| FEMA number | 3292 |
| JECFA number | 1839 |
| Molecular Weight | 158.24 |
|---|---|
| XLogP3 | 1.8 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 6 |
| Exact Mass | 158.130679813 |
| Monoisotopic Mass | 158.130679813 |
| Topological Polar Surface Area | 37.3 |
| Heavy Atom Count | 11 |
| Boiling Point | 78-84 °C (2 mm Hg) |
|---|---|
| Density | 0.874-0.878 |
| Refractive Index | 1.416-1.422 |
3-(Hydroxymethyl)octan-2-one; 3-(Hydroxymethyl)-2-octanone; 2-Octanone, 3-(hydroxymethyl)-; FEMA No. 3292; 3-Hydroxymethyl-2-octanone; EINECS 261-652-1; UNII-9O1364HRDW; 9O1364HRDW; DTXSID00866744; 3-(HYDROXYMETHYL)-2-OCTANONE [FHFI]; RefChem:92656; DTXCID50815000; (+-)-3-HYDROXYMETHYL-2-OCTANONE; 59191-78-5; hydroxymethyl hexyl ethyl ketone; SCHEMBL3506400
| Regulatory & Food Contact | EU Flavoring substances FDA Substance added to food: FLAVORING AGENT OR ADJUVANT Flavoring Agents FLAVOURING_AGENT: Flavouring Agent Savory No safety concern at current levels of intake when used as a flavouring agent |
|---|---|
| GHS notification summary | 100% (89 / 89) |
| GHS notification summary | 100% (89 / 89) |
|---|
This chemical does not meet GHS hazard criteria for 100% (89 of 89) of all reports.
Reported as not meeting GHS hazard criteria by 89 of 89 companies. For more detailed information, please visit ECHA C&L website.
3-Hydroxymethyl-2-octanone is identified by CAS 59191-78-5, molecular formula C9H18O2 and molecular weight 158.13 g/mol. UNII 9O1364HRDW; ChEBI 179882; InChIKey XLFYWCDNLLZTIW-UHFFFAOYSA-N. Boiling Point: 78-84 °C (2 mm Hg); Density: 0.874-0.878; Refractive Index: 1.416-1.422.
Source: PubChem / Wikidata; the batch COA governs where values differ.
Supplier: Jinan Shenghe Chemical Co., Ltd.
中文页面: 3-羟甲基-2-辛酮