HuagongsheHuagongshe Chemistry Print Report · For research reference only
5-Methyl-2-hexanol
5-methylhexan-2-ol · 2-Hexanol, 5-methyl- · 2-METHYL-5-HEXANOL · 5-Methyl-2-hexanol · 5-Methylhexanol-(2) · 5-Methyl-2-hexanol>5-Methyl-2-hexanol,98% · (2S)-5-methyl-2-hexanol · METHYL ISOAMYL CARBINOL
Identifiers & Physical Properties
| CAS No. | 627-59-8 |
|---|---|
| Molecular formula | C7H16O |
| Average molar mass | 116.2 g/mol |
| Monoisotopic mass | 116.12011513 g/mol |
| SMILES | CC(C)CCC(C)O |
| InChIKey | ZDVJGWXFXGJSIU-UHFFFAOYSA-N |
| PubChem CID | 12323 |
| EC No. | 211-004-9 |
| DTXSID | DTXSID50870730 |
Chemical & Physical Properties
| XLogP | 2 |
|---|---|
| Topological polar surface area | 20.2 |
| Hydrogen bond donors | 1 |
| Hydrogen bond acceptors | 1 |
| Rotatable bonds | 3 |
| Heavy atoms | 8 |
| Formal charge | 0 |
| Complexity | 50.3 |
| Solvents | Solvents -> Alcohols (<C12) |
| Physical Description | Clear colorless liquid[Sigma-Aldrich MSDS] |
| Melting point | -30.45°C (estimate) |
| Boiling point | 148-150 °C (lit.) |
| Density | 0.819 g/mL at 25 °C (lit.) |
| Refractive index | n20/D 1.417(lit.) |
| Flash point | 115 °F |
| Storage conditions | Flammables area |
| pKa (acidity coefficient) | 15.28±0.20(Predicted) |
| Physical state | clear liquid |
| Color | Colorless to Almost colorless |
| BRN | 1731619 |
| Henry's law constant | 1.6×10-1 mol/(m3Pa) at 25℃, Wang et al. (2017) |
| InChI | 1S/C7H16O/c1-6(2)4-5-7(3)8/h6-8H,4-5H2,1-3H3 |
| InChIKey | ZDVJGWXFXGJSIU-UHFFFAOYSA-N |
| SMILES | CC(C)CCC(C)O |
| LogP (partition coefficient) | 2.055 (est) |
| CAS DataBase Reference | 627-59-8(CAS DataBase Reference) |
| UNSPSC Code | 12352100 |
| NACRES | NA.22 |
| GHS pictogram | GHS02 |
| Signal word | Warning |
| GHS hazard statements | H226 |
| GHS precautionary statements | P210-P240-P241-P280a-P303+P361+P353-P501a |
| Personal protective equipment (PPE) | Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter |
| Risk statements (R) | 10 |
| Safety statements (S) | 16 |
| UN transport number | UN 1987 3/PG 3 |
| Water hazard class (WGK) | 3 |
| Hazard class | 3Flam. Liq. 3 |
| Packing group | III |
| Customs code | 2905190098 |
| Storage class | 3 - Flammable liquids |
Safety & Regulations
| GHS classification | WarningH226 (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)Aggregated GHS information provided per 45 reports by companies from 3 notifications to the ECHA C&L Inventory. |
|---|---|
| Hazards summary | May cause irritation[Sigma-Aldrich MSDS] |
| Hazard Classes and Categories | Flam. Liq. 3 (100%) |
| Adverse effects | Neurotoxin - Acute solvent syndrome |
| Personal protective equipment (PPE) | Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter |
| Water hazard class (WGK) | 3 |
| UN transport number | UN 1987 3/PG 3 |
| Customs code | 2905190098 |
| Risk statements (R) | 10 |
| Signal word | Warning |
| GHS pictogram | GHS02 |
| Safety statements (S) | 16 |
| Hazard class | 3Flam. Liq. 3 |
| Storage class | 3 - Flammable liquids |
| Packing group | III |
| GHS hazard statements | H226 |
| GHS precautionary statements | P210-P240-P241-P280a-P303+P361+P353-P501a |
Applications & Uses
Uses
5-Methyl-2-hexanol has been used as internal standard for rapid extraction of aroma compounds from grape brandies and aqueous-alcoholic wood extracts by ultrasound.
General Description
5-Methyl-2-hexanol is a non-crystallizable secondary alcohol and its complex relative permittivity has been measured over wide range of temperatures and pressures.