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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 Weight:
104.14899999999999 g/mol
Names and Synonyms:
Neopentyl Glycol
Dimethylolpropane
2,2-Dimethylpropanediol monoacrylate monomethacrylate
2,2-Dimethyl-1,3-propylene glycol
2,2-Dimethylolpropane
NSC 6366
NSC 55836
Nexcoat 600
2,2-Dimethylpropan-1,3-diol
2,2-Bis(hydroxymethyl)propane
2,2-Dimethyltrimethylene glycol
2,2-Dimethyl-1,3-dihydroxypropane
1,3-Dihydroxy-2,2-dimethylpropane
Hydroxypivalyl alcohol
Neopentanediol
Neopentyl glycol
Neopentylene glycol
2,2-Dimethyl-1,3-propanediol
1,3-Propanediol, 2,2-dimethyl-
R 2490
3-Hydroxy-2,2-dimethylpropanol
Identifiers:
SMILES:
CC(C)(CO)CO
InChI:
InChI=1S/C5H12O2/c1-5(2,3-6)4-7/h6-7H,3-4H2,1-2H3
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 |
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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
Physical Properties
Property | Value | Source |
---|---|---|
molecular_mass | 104.15 g/mol | Legacy Database |
density | 1.10 g/cm³ | Legacy Database |
wikipedia_url | https://en.wikipedia.org/wiki/Neopentyl_glycol None | Legacy Database |
cas-boiling-point | 210 °C None | Legacy Database |
cas-canonical-smile | OCC(C)(C)CO None | Legacy Database |
cas-density | 1.1 g/cm3 None | Legacy Database |
cas-inchi | InChI=1S/C5H12O2/c1-5(2,3-6)4-7/h6-7H,3-4H2,1-2H3 None | Legacy Database |
cas-inchi-key | InChIKey=SLCVBVWXLSEKPL-UHFFFAOYSA-N None | Legacy Database |
cas-melting-point | 127 °C None | Legacy Database |
cas-name | Neopentyl glycol None | Legacy Database |
wikipedia-name | Neopentyl glycol None | Legacy Database |
LogP | -0.0028000000000000247 | RDKit |
Molecular
Property | Value | Source |
---|---|---|
Molecular Weight | 104.14899999999999 g/mol | RDKit |
Exact
Property | Value | Source |
---|---|---|
Exact Molecular Weight | 104.083729624 g/mol | RDKit |
Heavy
Property | Value | Source |
---|---|---|
Heavy Atom Count | 7 count | RDKit |
Hydrogen
Property | Value | Source |
---|---|---|
Hydrogen Bond Acceptors | 2 count | RDKit |
Hydrogen Bond Donors | 2 count | RDKit |
Rotatable
Property | Value | Source |
---|---|---|
Rotatable Bonds | 2 count | RDKit |
Aromatic
Property | Value | Source |
---|---|---|
Aromatic Ring Count | 0 count | RDKit |
Topological
Property | Value | Source |
---|---|---|
Topological Polar Surface Area | 40.46 Ų | RDKit |
Molar
Property | Value | Source |
---|---|---|
Molar Refractivity | 27.95259999999999 | RDKit |