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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
Names and Synonyms:
Neopentyl Glycol
1,3-Propanediol, 2,2-dimethyl-
2,2-Dimethyl-1,3-propanediol
Dimethylolpropane
Neopentylene glycol
Neopentyl glycol
Neopentanediol
Hydroxypivalyl alcohol
1,3-Dihydroxy-2,2-dimethylpropane
2,2-Dimethyl-1,3-dihydroxypropane
2,2-Dimethyltrimethylene glycol
2,2-Bis(hydroxymethyl)propane
2,2-Dimethylpropan-1,3-diol
Nexcoat 600
NSC 55836
NSC 6366
2,2-Dimethylolpropane
2,2-Dimethyl-1,3-propylene glycol
2,2-Dimethylpropanediol monoacrylate monomethacrylate
3-Hydroxy-2,2-dimethylpropanol
R 2490
Identifiers:
SMILES:
CC(C)(CO)CO
InChI:
InChI=1S/C5H12O2/c1-5(2,3-6)4-7/h6-7H,3-4H2,1-2H3
Key Properties
Boiling Point
210 °C
CAS Common Chemistry
Melting Point
127 °C
CAS Common Chemistry
Density
1.10 g/cm³
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 104.15 g/mol | CAS Common Chemistry |
| 104.14899999999999 g/mol | RDKit | |
| 104.083729624 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 |
| Melting Point | 127 °C | 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 |
| Molar Refractivity | 27.95259999999999 | RDKit |
