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Molecule
Neopentyl Glycol
CAS: 126-30-7 · C5H12O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 126-30-7
- Molecular Formula
- C5H12O2
- Molecular Mass
- 104.15 g/mol
Identifiers
CAS Registry Number
126-30-7
SMILES
CC(C)(CO)CO
InChI Key
SLCVBVWXLSEKPL-UHFFFAOYSA-N
InChI
InChI=1S/C5H12O2/c1-5(2,3-6)4-7/h6-7H,3-4H2,1-2H3
Names and Synonyms
- Neopentyl Glycol Common Name
- 1,3-Propanediol, 2,2-dimethyl- Synonym
- 2,2-Dimethyl-1,3-propanediol Synonym
- Dimethylolpropane Synonym
- Neopentylene glycol Synonym
- Neopentyl glycol Synonym
- Neopentanediol Synonym
- Hydroxypivalyl alcohol Synonym
- 1,3-Dihydroxy-2,2-dimethylpropane Synonym
- 2,2-Dimethyl-1,3-dihydroxypropane Synonym
- 2,2-Dimethyltrimethylene glycol Synonym
- 2,2-Bis(hydroxymethyl)propane Synonym
- 2,2-Dimethylpropan-1,3-diol Synonym
- Nexcoat 600 Synonym
- NSC 55836 Synonym
- NSC 6366 Synonym
- 2,2-Dimethylolpropane Synonym
- 2,2-Dimethyl-1,3-propylene glycol Synonym
- 2,2-Dimethylpropanediol monoacrylate monomethacrylate Synonym
- 3-Hydroxy-2,2-dimethylpropanol Synonym
- R 2490 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Melting Point | 127 °C | CAS Common Chemistry |
| Molecular Mass | 104.15 g/mol | CAS Common Chemistry |
| 104.14899999999999 g/mol | RDKit | |
| 104.149 g/mol | RDKit | |
| Density | 1.10 g/cm³ | CAS Common Chemistry |
| 1.1 g/cm3 | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Neopentyl_glycol | CAS Common Chemistry |
| Boiling Point | 210 °C | CAS Common Chemistry |
| Canonical SMILES | OCC(C)(C)CO | CAS Common Chemistry |
| InChI | InChI=1S/C5H12O2/c1-5(2,3-6)4-7/h6-7H,3-4H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=SLCVBVWXLSEKPL-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Neopentyl glycol | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 40.46 Ų | RDKit |
| LogP | -0.0028000000000000247 | RDKit |
| -0.0028 | RDKit | |
| Molar Refractivity | 27.95259999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 104.083729624 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
120
100
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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Quick conversion
MW = 104.15 g/mol; density = 1.100 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H12O2.
