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Molecule
Trimethylolethane
CAS: 77-85-0 · C5H12O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 77-85-0
- Molecular Formula
- C5H12O3
- Molecular Mass
- 120.15 g/mol
Identifiers
CAS Registry Number
77-85-0
SMILES
CC(CO)(CO)CO
InChI Key
QXJQHYBHAIHNGG-UHFFFAOYSA-N
InChI
InChI=1S/C5H12O3/c1-5(2-6,3-7)4-8/h6-8H,2-4H2,1H3
Names and Synonyms
- Trimethylolethane Synonym
- 1,3-Propanediol, 2-(hydroxymethyl)-2-methyl- Synonym
- 2-(Hydroxymethyl)-2-methyl-1,3-propanediol Synonym
- Ethane, 1,1,1-tris(hydroxymethyl)- Synonym
- Methyltrimethanolmethane Synonym
- Metriol Synonym
- TME Synonym
- Trimet Synonym
- Trimethylolethane Synonym
- 1,1,1-Trimethylolethane Synonym
- 1,1,1-Tris(hydroxymethyl)ethane Synonym
- 2-Methyl-2-hydroxymethyl-1,3-propanediol Synonym
- 1,1,1-Tris(methylol)ethane Synonym
- 1,1,1-Trimethanolethane Synonym
- Methriol Synonym
- 2,2-Di(hydroxymethyl)propanol Synonym
- Pentaglycerine Synonym
- 2,2-Bis(hydroxymethyl)-1-propanol Synonym
- NSC 65581 Synonym
- 1,1,1-Tris(hydroxylmethyl)ethane Synonym
- 2-Hydroxymethylene-2-methyl-1,3-propanediol Synonym
- 2-Hydroxymethyl-2-methylpropan-1,3-diol Synonym
- Isopentanetriol Synonym
- 2-(Hydroxymethyl)-2-methyl-propanediol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 120.15 g/mol | CAS Common Chemistry |
| 120.148 g/mol | RDKit | |
| Density | 1.50 g/cm³ | CAS Common Chemistry |
| 1.498 g/cm3 @ 25 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Trimethylolethane | CAS Common Chemistry |
| Canonical SMILES | OCC(C)(CO)CO | CAS Common Chemistry |
| InChI | InChI=1S/C5H12O3/c1-5(2-6,3-7)4-8/h6-8H,2-4H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=QXJQHYBHAIHNGG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 204 °C | CAS Common Chemistry |
| Name | Trimethylolethane | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 60.69 Ų | RDKit |
| LogP | -1.0304 | RDKit |
| Molar Refractivity | 29.36439999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 120.078644244 g/mol | RDKit |
| Boiling Point | 137 °C @ 15 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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.
External Resources
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MW = 120.15 g/mol; density = 1.500 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H12O3.
