HuagongsheHuagongshe Chemistry Print Report · For research reference only
p-tert-Butylphenethyl alcohol
p-tert-Butylphenetanol · 4-tert-Butylphenethanol · 2-(4-tert-Butylphenyl)ethano · 4-TERT-BUTYLPHENETHYL ALCOHOL · 2-(4-tert-Butylphenyl)ethanol · 4-(tert-Butyl)-benzeneethanol · P-TERT-BUTYL PHENETHYL ALCOHOL · p-(tert-butyl)-phenethylalcoho
Identifiers & Physical Properties
| CAS No. | 5406-86-0 |
|---|---|
| Molecular formula | C12H18O |
| Average molar mass | 178.27 g/mol |
| Monoisotopic mass | 178.1357652 g/mol |
| SMILES | CC(C)(C)c1ccc(CCO)cc1 |
| InChIKey | NZGMMENPUKHODD-UHFFFAOYSA-N |
| PubChem CID | 79410 |
| EC No. | 410-020-5 |
| DTXSID | DTXSID40202384 |
Chemical & Physical Properties
| XLogP | 3.2 |
|---|---|
| Topological polar surface area | 20.2 |
| Hydrogen bond donors | 1 |
| Hydrogen bond acceptors | 1 |
| Rotatable bonds | 3 |
| Heavy atoms | 13 |
| Formal charge | 0 |
| Complexity | 138 |
| Melting point | 32-35°C |
| Boiling point | 141-143°C 15mm |
| Density | 0,975 g/cm3 |
| Refractive index | 1.5209 |
| Flash point | 141-143°C/15mm |
| Storage conditions | Sealed in dry,Room Temperature |
| Solubility | Chloroform (Slightly), DMSO (Slightly), Methanol (Slightly)Insoluble in water. |
| Physical state | Solid |
| pKa (acidity coefficient) | 14.93±0.10(Predicted) |
| Color | Off-White to Pale Yellow Waxy |
| BRN | 2246595 |
| InChI | 1S/C12H18O/c1-12(2,3)11-6-4-10(5-7-11)8-9-13/h4-7,13H,8-9H2,1-3H3 |
| InChIKey | NZGMMENPUKHODD-UHFFFAOYSA-N |
| SMILES | CC(C)(C)c1ccc(CCO)cc1 |
| CAS DataBase Reference | 5406-86-0(CAS DataBase Reference) |
| EWG's Food Scores | 2-3 |
| FDA UNII | AES74I7NRU |
| UNSPSC Code | 12352200 |
| GHS pictogram | GHS05,GHS08,GHS09 |
| Signal word | Warning |
| GHS hazard statements | H318-H361-H373-H411 |
| GHS precautionary statements | P201-P260-P280-P305+P351+P338-P405-P501a |
| Hazard symbols | Xn,N |
| Risk statements (R) | 41-48/22-51/53-62-52 |
| Safety statements (S) | 26-36/37/39-61 |
| UN transport number | 3077 |
| Water hazard class (WGK) | WGK 3 |
| RTECS number | SG7875000 |
| Hazard class | 9Aquatic Chronic 2Eye Dam. 1Repr. 2STOT RE 2 |
| Packing group | III |
| Customs code | 2906290090 |
| Storage class | 11 - Combustible Solids |
| REACH registrations | Inactive |
| Limited quantities | 5.0 kg (11 lbs) (solid) |
| Excepted quantities | Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L) |
Safety & Regulations
| GHS classification | DangerH318: Causes serious eye damage [Danger Serious eye damage/eye irritation]P203, P260, P264+P265, P273, P280, P305+P354+P338, P317, P318, P319, P391, P405, and P501 (click each P-code to see the statement)H318 (100%): Causes serious eye damage [Danger Serious eye damage/eye irritation] |
|---|---|
| Regulatory information | Status: Active Update: 15-12-2008 https://echa.europa.eu/registration-dossier/-/registered-dossier/9146 |
| Hazard Classes and Categories | Eye Dam. 1 (100%)Reproductive toxicity - category 2Repr. 2 |
| Water hazard class (WGK) | WGK 3 |
| RTECS number | SG7875000 |
| UN transport number | 3077 |
| Customs code | 2906290090 |
| Risk statements (R) | 41-48/22-51/53-62-52 |
| Signal word | Warning |
| GHS pictogram | GHS05,GHS08,GHS09 |
| Hazard symbols | Xn,N |
| Safety statements (S) | 26-36/37/39-61 |
| Hazard class | 9Aquatic Chronic 2Eye Dam. 1Repr. 2STOT RE 2 |
| Storage class | 11 - Combustible Solids |
| Packing group | III |
| GHS hazard statements | H318-H361-H373-H411 |
| Limited quantities | 5.0 kg (11 lbs) (solid) |
| Excepted quantities | Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L) |
| REACH registrations | Inactive |
| GHS precautionary statements | P201-P260-P280-P305+P351+P338-P405-P501a |
Applications & Uses
Uses
2-(4-tert-Butylphenyl)ethanol, is used as an important raw material and intermediate used in organic Synthesis, pharmaceuticals, agrochemicals and dyestuff. It is also used as an intermediate in organic synthesis.