HuagongsheHuagongshe Chemistry Print Report · For research reference only
4-tert-Butylbenzyl alcohol
Butylbenzylalcohol · RARECHEM AL BD 0269 · 4-teryt-Butylalcohol · 4(t-Butyl)benzylalcohol · P-T-BUTYLBENZYL ALCOHOL · 4-t-butoxybenzyl alcohol · 4-Tert-butylbenzylalkohol · 4-TERT-BUTYLBENZYL ALCOHOL
Identifiers & Physical Properties
| CAS No. | 877-65-6 |
|---|---|
| Molecular formula | C11H16O |
| Average molar mass | 164.24 g/mol |
| Monoisotopic mass | 164.12011513 g/mol |
| SMILES | CC(C)(C)c1ccc(CO)cc1 |
| InChIKey | FVEINXLJOJPHLH-UHFFFAOYSA-N |
| PubChem CID | 13416 |
| ChEBI | CHEBI:167335 |
| EC No. | 212-894-1 |
| DTXSID | DTXSID5061249 |
Chemical & Physical Properties
| XLogP | 2.9 |
|---|---|
| Topological polar surface area | 20.2 |
| Hydrogen bond donors | 1 |
| Hydrogen bond acceptors | 1 |
| Rotatable bonds | 2 |
| Heavy atoms | 12 |
| Formal charge | 0 |
| Complexity | 126 |
| Boiling point | 140 °C20 mm Hg(lit.) |
| Density | 0.928 g/mL at 25 °C(lit.) |
| Refractive index | n20/D 1.517(lit.) |
| Flash point | >230 °F |
| Storage conditions | Sealed in dry,Room Temperature |
| pKa (acidity coefficient) | 14.51±0.10(Predicted) |
| Physical state | clear liquid |
| Color | Colorless to Light yellow |
| pH | 7 (H2O) |
| Explosive limits | 1.1-9.5%(V) |
| Solubility | Soluble in alcohol and insoluble in water. |
| BRN | 1860665 |
| InChI | 1S/C11H16O/c1-11(2,3)10-6-4-9(8-12)5-7-10/h4-7,12H,8H2,1-3H3 |
| InChIKey | FVEINXLJOJPHLH-UHFFFAOYSA-N |
| SMILES | CC(C)(C)c1ccc(CO)cc1 |
| LogP (partition coefficient) | 2.761 (est) |
| CAS DataBase Reference | 877-65-6(CAS DataBase Reference) |
| FDA UNII | T4Q3YX9P4N |
| NIST Chemistry Reference | Benzenemethanol, 4-(1,1-dimethylethyl)-(877-65-6) |
| EPA Substance Registry System | 4-(1,1-Dimethylethyl)benzenemethanol (877-65-6) |
| UNSPSC Code | 12352100 |
| NACRES | NA.22 |
| GHS pictogram | GHS07 |
| Signal word | Warning |
| GHS hazard statements | H315-H319 |
| GHS precautionary statements | P264-P280-P302+P352-P305+P351+P338-P332+P313-P337+P313 |
| Personal protective equipment (PPE) | Eyeshields, Gloves, multi-purpose combination respirator cartridge (US) |
| Hazard symbols | Xi |
| Risk statements (R) | 36/37/38 |
| Safety statements (S) | 23-24/25 |
| Water hazard class (WGK) | 3 |
| Hazard Note | Irritant |
| TSCA inventory status | TSCA listed |
| Customs code | 29062990 |
| Storage class | 10 - Combustible liquids |
| Hazard class | Eye Irrit. 2Skin Irrit. 2 |
Safety & Regulations
| GHS classification | WarningH315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, 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. |
|---|---|
| Regulatory information | Chemical: Benzenemethanol, 4-(1,1-dimethylethyl)-4-t-Butylbenzyl alcohol: Does not have an individual approval but may be used under an appropriate group standard |
| Hazard Classes and Categories | Skin Irrit. 2 (100%) |
| Personal protective equipment (PPE) | Eyeshields, Gloves, multi-purpose combination respirator cartridge (US) |
| Water hazard class (WGK) | 3 |
| TSCA inventory status | TSCA listed |
| Customs code | 29062990 |
| Risk statements (R) | 36/37/38 |
| Signal word | Warning |
| GHS pictogram | GHS07 |
| Hazard symbols | Xi |
| hazard_note | Irritant |
| Safety statements (S) | 23-24/25 |
| Storage class | 10 - Combustible liquids |
| GHS hazard statements | H315-H319 |
| Hazard class | Eye Irrit. 2Skin Irrit. 2 |
| GHS precautionary statements | P264-P280-P302+P352-P305+P351+P338-P332+P313-P337+P313 |
Applications & Uses
Uses
4-tert-Butylbenzyl alcohol, is used as an important raw material and intermediate used in organic Synthesis, pharmaceuticals, agrochemicals and dyestuff.
General Description
4-tert-Butylbenzyl alcohol forms inclusion complex with β-cyclodextrin and crystal structure of complex has been studied. Selective oxidation of 4-tert-butylbenzyl alcohol by hypochlorite and phase transfer catalyst has been investigated in a membrane reactor.