2,2-dimethylpropane-1,3-diol

• ChemBase ID: 109706
• Molecular Formular: C5H12O2
• Molecular Mass: 104.14758
• Monoisotopic Mass: 104.08372962
• SMILES: CC(C)(CO)CO
• Canonical SMILES: OCC(CO)(C)C
• InChI: InChI=1S/C5H12O2/c1-5(2,3-6)4-7/h6-7H,3-4H2,1-2H3
• InChIKey: SLCVBVWXLSEKPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dimethylpropane-1,3-diol
• IUPAC Traditional name: neopentyl glycol
• Synonyms: 2,2-Dimethylpropane-1,3-diol; Neopentyl glycol; NPG Glycol; NEOPENTYL GLYCOL; Neopentylglycol; 2,2-Dimethyl-1,3-propanediol; 2,2-二甲基-1,3-丙烷二醇; 新戊二醇; 2,2-二甲基-1,3-丙二醇

Database IDs

• CAS Number: 126-30-7
• EC Number: 204-781-0
• MDL Number: MFCD00004685
• Beilstein Number: 605291
• Merck Index: 146458
• PubChem SID: 24865974; 24878314; 162088938
• PubChem CID: 31344
• Chemspider ID: 13835293
• Wikipedia Title: Neopentyl_glycol

CALCULATED PROPERTIES

• Acid pKa: 14.756217
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.1770442
• LogD (pH = 7.4): -0.17704421
• Log P: -0.1770442
• Molar Refractivity: 28.1783 cm^3
• Polarizability: 11.190113 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: soluble in benzene, chloroform, very soluble in ethanol, diethyl ether; soluble in water
• Melting Point: 123-127 °C; 124°C; 125-130°C; 126-128 °C; 129.13 °C
• Boiling Point: 208 °C; 210°C; 210-212°C
• Flash Point: 103 °C; 103°C(217°F); 129 °C; 217.4 °F
• Auto Ignition Point: 750 °F
• Density: 1.042
• Vapor Pressure: <0.8 mmHg ( 20 °C)
• Vapor Density: 3.6 (vs air)
• Std enthalpy of formation: -551.2 kJ?mol^-1

Safety Information

• Storage Warning: Hygroscopic
• RTECS: TY5775000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 1
• Risk Statements: 37-41; 41; R:36/37/38
• Safety Statements: 26-39; S:20-25-26-37/39
• TSCA Listed: 是
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• Explode Limits: 1.34 %, 149 °F; 18.8 %, 177 °F
• GHS Hazard statements: H318
• GHS Precautionary statements: P280-P305 + P351 + P338; P280-P305+P351+P338-P310
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥98.0% (GC); 95+%; 99%
• Grade: purum
• Linear Formula: (CH3)2C(CH2OH)2

DETAILS

MP Biomedicals - 05212280

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 538256

Packaging
25, 500 g in poly bottle
3 kg in poly drum

Sigma Aldrich - 41510

Other Notes
Review1

REFERENCES

• Used for protection of carbonyl groups as 4,4-dimethyl-1,3-dioxanes, often preferred to the more usual 1,3-dioxolanes due to easier separation and greater stability. For an example, see 2,3-Butanedione, A14217. For protection of carbonyl group of 4-bromo-2-propanone using p-toluenesulfonic acid in the presence of triethyl orthoformate, see: Org. Synth. Coll., 7, 59 (1990).