HuagongsheHuagongshe Chemistry Print Report · For research reference only
Isocaproaldehyde
isohexanal · 4-Methyl-1-pentanal · isocaproaldehyde · Hexanal Impurity 7 · Pentanal, 4-methyl- · 4-Methylvaleraldehyd · 4-Methylpentan-1-one · 4-methylvaleraldehyde
Identifiers & Physical Properties
| CAS No. | 1119-16-0 |
|---|---|
| Molecular formula | C6H12O |
| Average molar mass | 100.16 g/mol |
| Monoisotopic mass | 100.088815 g/mol |
| SMILES | CC(C)CCC=O |
| InChIKey | JGEGJYXHCFUMJF-UHFFFAOYSA-N |
| PubChem CID | 129 |
| ChEBI | CHEBI:17998 |
| EC No. | 214-273-0 |
| DTXSID | DTXSID8061509 |
Chemical & Physical Properties
| XLogP | 1.3 |
|---|---|
| Topological polar surface area | 17.1 |
| Hydrogen bond donors | 0 |
| Hydrogen bond acceptors | 1 |
| Rotatable bonds | 3 |
| Heavy atoms | 7 |
| Formal charge | 0 |
| Complexity | 48 |
| Physical Description | Solid |
| Kovats Retention Index | 71410381039 |
| Melting point | -72.5°C (estimate) |
| Boiling point | 128-135℃ |
| Density | 0.8079 (estimate) |
| Refractive index | 1.4076 (estimate) |
| FLAVIS Number | 05.166 | 4-Methylpentanal |
| Solubility | Chloroform (Sparingly), Methanol (Slightly) |
| Physical state | Oil |
| Color | Colourless |
| Henry's law constant | 3.8×10-2 mol/(m3Pa) at 25℃, Yaws (2003) |
| LogP (partition coefficient) | 1.777 (est) |
| FDA UNII | T0AO9E93RH |
| EPA Substance Registry System | Pentanal, 4-methyl- (1119-16-0) |
| GHS pictogram | GHS07,GHS02 |
| Signal word | Danger |
| GHS hazard statements | H319-H225-H315-H302-H335 |
| GHS precautionary statements | P210-P233-P240-P241-P242-P243-P280-P303+P361+P353-P370+P378-P403+P235-P501-P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P-P264-P270-P301+P312-P330-P501 |
| TSCA inventory status | TSCA listed |
Safety & Regulations
| GHS classification | DangerH225 (100%): Highly Flammable liquid and vapor [Danger Flammable liquids]H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposureRespiratory tract irritation]P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website. |
|---|---|
| Regulatory information | Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)Pentanal, 4-methyl-: Does not have an individual approval but may be used under an appropriate group standard |
| Hazard Classes and Categories | Flam. Liq. 2 (100%)Acute Tox. 4 (100%)Skin Irrit. 2 (100%)Eye Irrit. 2A (100%)STOT SE 3 (100%) |
| TSCA inventory status | TSCA listed |
| Signal word | Danger |
| GHS pictogram | GHS07,GHS02 |
| GHS hazard statements | H319-H225-H315-H302-H335 |
| GHS precautionary statements | P210-P233-P240-P241-P242-P243-P280-P303+P361+P353-P370+P378-P403+P235-P501-P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P-P264-P270-P301+P312-P330-P501 |
Applications & Uses
Uses
4-methylvaleraldehyde is an intermediate used in the synthesis of Pregabalin (P704800) and related compounds.