2,2-dimethylpropan-1-ol

• ChemBase ID: 106899
• Molecular Formular: C5H12O
• Molecular Mass: 88.14818
• Monoisotopic Mass: 88.088815
• SMILES: CC(C)(C)CO
• Canonical SMILES: OCC(C)(C)C
• InChI: InChI=1S/C5H12O/c1-5(2,3)4-6/h6H,4H2,1-3H3
• InChIKey: KPSSIOMAKSHJJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dimethylpropan-1-ol
• IUPAC Traditional name: neopentyl alcohol
• Synonyms: tert-Butyl carbinol; Neopentyl alcohol; 2,2-Dimethyl-1-propanol; tert-BUTYL CARBINOL; tert-butyl carbinol; tert-butylmethanol; neoamyl alcohol; Neopentyl alcohol; 2,2-Dimethyl-1-propanol; Neopentyl alcohol; 2,2-dimethylpropan-1-ol; 叔丁基甲醇; 新戊醇; 2,2-二甲基-1-丙醇; 新戊醇

Database IDs

• CAS Number: 75-84-3
• EC Number: 200-907-3
• MDL Number: MFCD00004682
• Beilstein Number: 1730984
• Merck Index: 146457
• PubChem SID: 162093224; 24865983; 24897815
• PubChem CID: 6404
• Chemspider ID: 6164
• Wikipedia Title: Neopentyl_alcohol

CALCULATED PROPERTIES

• Acid pKa: 17.852358
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.103727
• LogD (pH = 7.4): 1.103727
• Log P: 1.103727
• Molar Refractivity: 26.4036 cm^3
• Polarizability: 10.557932 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: 36 g/L in water; very soluble in ethanol, diethyl ether
• Melting Point: 52.5 °C; 52-56 °C; 52-56 °C(lit.); 52-56°C; 55 - 57°C
• Boiling Point: 111-114°C; 113.5 °C; 113-114 °C(lit.)
• Flash Point: 28 °C; 36°C(96°F); 37 °C; 82.4 °F
• Density: 0.812 g/mL at 20 °C; 0.818; 0.818 g/mL at 25 °C(lit.)
• Vapor Pressure: 16 mmHg ( 20 °C)
• Hydrophobicity(logP): 1.092
• Std enthalpy of formation: -399.4 kJ·mol^-1

Safety Information

• European Hazard Symbols: Flammable (F); Irritant (Xi)
• UN Number: 1325; UN1325
• German water hazard class: 3
• Hazard Class: 4.1
• Packing Group: 2; II
• Risk Statements: 10-36/37; 11
• Safety Statements: 16-26-36/37; 7/9-16-23
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H228; H228-H319-H335
• GHS Precautionary statements: P210-P241-P280-P240-P370+P378A; P210-P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 1325 4.1/PG 2

Product Information

• Purity: ≥97.0% (GC); 95%; 99%
• Grade: purum
• Linear Formula: (CH3)3CCH2OH

DETAILS

MP Biomedicals - 05201802

MP Biomedicals Rare Chemical collection

Sigma Aldrich - N7206

Packaging
10, 100 g in glass bottle

REFERENCES

• A method has been described for conversion to the iodide using a combination of methyl iodide and triphenyl phosphite: Org. Synth. Coll., 6, 830 (1988).