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Molecule
Trimethylolpropane
CAS: 77-99-6 · C6H14O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 77-99-6
- Molecular Formula
- C6H14O3
- Molecular Mass
- 134.17 g/mol
Identifiers
CAS Registry Number
77-99-6
SMILES
CCC(CO)(CO)CO
InChI Key
ZJCCRDAZUWHFQH-UHFFFAOYSA-N
InChI
InChI=1S/C6H14O3/c1-2-6(3-7,4-8)5-9/h7-9H,2-5H2,1H3
Names and Synonyms
- Trimethylolpropane Synonym
- 1,3-Propanediol, 2-ethyl-2-(hydroxymethyl)- Synonym
- 2-Ethyl-2-(hydroxymethyl)-1,3-propanediol Synonym
- Ethyltrimethylolmethane Synonym
- Propane, 1,1,1-tris(hydroxymethyl)- Synonym
- TMP Synonym
- 1,1,1-Trimethylolpropane Synonym
- 1,1,1-Tris(hydroxymethyl)propane Synonym
- 2-Ethyl-2-(hydroxymethyl)propanediol Synonym
- Ettriol Synonym
- Trimethylolpropane Synonym
- Tris(hydroxymethyl)propane Synonym
- 2,2-Bis(hydroxymethyl)-1-butanol Synonym
- Ethriol Synonym
- TMP (alcohol) Synonym
- 1,1,1-Tri(hydroxymethyl)propane Synonym
- RC Crosslinker TR Synonym
- NSC 3576 Synonym
- Addolink TR Synonym
- 2-(Hydroxymethyl)-2-ethyl-1,3-propanediol Synonym
- T 0480 Synonym
- 2-Ethyl-2-hydroxymethyl-1,3-propandiol Synonym
- 9U02 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 134.17 g/mol | CAS Common Chemistry |
| 134.17499999999998 g/mol | RDKit | |
| 134.175 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Trimethylolpropane | CAS Common Chemistry |
| Canonical SMILES | OCC(CO)(CO)CC | CAS Common Chemistry |
| InChI | InChI=1S/C6H14O3/c1-2-6(3-7,4-8)5-9/h7-9H,2-5H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ZJCCRDAZUWHFQH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 58 °C | CAS Common Chemistry |
| Name | Trimethylolpropane | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 60.69 Ų | RDKit |
| LogP | -0.6403000000000001 | RDKit |
| -0.6403 | RDKit | |
| Molar Refractivity | 33.98139999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 134.094294308 g/mol | RDKit |
| Boiling Point | 160 °C @ 5 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
160
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120
100
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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 = 134.17 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H14O3.
