HuagongsheHuagongshe Chemistry Print Report · For research reference only
4-Butoxybenzaldehyde
NSC 508762 · AKOS B000285 · BUTOXYBENZALDEHYDE · TIMTEC-BB SBB008007 · 4-BUTOXYBENZALDEHYDE · 4-butoxy-benzaldehyd · P-BUTOXYBENZALDEHYDE · OTAVA-BB BB7020401737
Identifiers & Physical Properties
| CAS No. | 5736-88-9 |
|---|---|
| Molecular formula | C11H14O2 |
| Average molar mass | 178.23 g/mol |
| Monoisotopic mass | 178.09937969 g/mol |
| SMILES | CCCCOc1ccc(C=O)cc1 |
| InChIKey | XHWMNHADTZZHGI-UHFFFAOYSA-N |
| PubChem CID | 79813 |
| EC No. | 227-247-9 |
| DTXSID | DTXSID5063992 |
Chemical & Physical Properties
| XLogP | 2.7 |
|---|---|
| Topological polar surface area | 26.3 |
| Hydrogen bond donors | 0 |
| Hydrogen bond acceptors | 2 |
| Rotatable bonds | 5 |
| Heavy atoms | 13 |
| Formal charge | 0 |
| Complexity | 137 |
| Melting point | 184 °C |
| Boiling point | 285 °C (lit.) |
| Density | 1.031 g/mL at 25 °C (lit.) |
| Refractive index | n20/D 1.539(lit.) |
| Flash point | >230 °F |
| Storage conditions | under inert gas (nitrogen or Argon) at 2-8°C |
| Physical state | Liquid |
| Specific gravity | 1.031 |
| Color | Clear yellow to orang-red |
| InChI | InChI=1S/C11H14O2/c1-2-3-8-13-11-6-4-10(9-12)5-7-11/h4-7,9H,2-3,8H2,1H3 |
| InChIKey | XHWMNHADTZZHGI-UHFFFAOYSA-N |
| SMILES | C1C=C(OCCCC)C=CC=1C=O |
| CAS DataBase Reference | 5736-88-9(CAS DataBase Reference) |
| FDA UNII | 8OP1TZF294 |
| EPA Substance Registry System | Benzaldehyde, 4-butoxy- (5736-88-9) |
| UNSPSC Code | 12352100 |
| NACRES | NA.22 |
| GHS pictogram | GHS07 |
| Signal word | Warning |
| GHS hazard statements | H315-H319-H335 |
| GHS precautionary statements | P261-P264-P271-P280-P302+P352-P305+P351+P338 |
| Target organs | Respiratory system |
| Personal protective equipment (PPE) | Eyeshields, Gloves, type ABEK (EN14387) respirator filter |
| Hazard symbols | Xi,Xn |
| Risk statements (R) | 36/37/38-22 |
| Safety statements (S) | 26 |
| Water hazard class (WGK) | 3 |
| TSCA inventory status | TSCA listed |
| Hazard class | IRRITANTEye Irrit. 2Skin Irrit. 2STOT SE 3 |
| Customs code | 29124990 |
| Storage class | 10 - Combustible liquids |
Safety & Regulations
| Personal protective equipment (PPE) | Eyeshields, Gloves, type ABEK (EN14387) respirator filter |
|---|---|
| Water hazard class (WGK) | 3 |
| TSCA inventory status | TSCA listed |
| Customs code | 29124990 |
| Risk statements (R) | 36/37/38-22 |
| Signal word | Warning |
| GHS pictogram | GHS07 |
| Hazard symbols | Xi,Xn |
| Safety statements (S) | 26 |
| Hazard class | IRRITANTEye Irrit. 2Skin Irrit. 2STOT SE 3 |
| Storage class | 10 - Combustible liquids |
| Target organs | Respiratory system |
| GHS hazard statements | H315-H319-H335 |
| GHS precautionary statements | P261-P264-P271-P280-P302+P352-P305+P351+P338 |
Applications & Uses
Uses
4-Butoxybenzaldehyde has been used in the synthesis of:6-amino-4-(4-butoxyphenyl)-3,5-dicyanopyridine-2(1H)-thione16-(p-butoxybenzylidene)androsta-1,4-diene-3,17-dione via condensation reaction with androsta-1,4-diene-3,17-dione
General Description
Kinetic constant for the inhibition of the diphenolase activity of mushroom tyrosinase by 4-butoxybenzaldehyde has been evaluated.