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Molecule
1,3-Propanediol, 2-Ethyl-2-(Hydroxymethyl)-, Polymer With 2-(Chloromethyl)Oxirane
CAS: 30499-70-8 · C9H19ClO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 30499-70-8
- Molecular Formula
- C9H19ClO4
- Molecular Mass
- 226.70 g/mol
Identifiers
CAS Registry Number
30499-70-8
SMILES
CCC(CO)(CO)CO.ClCC1CO1
InChI Key
HNCWRXZORGVRPD-UHFFFAOYSA-N
InChI
InChI=1S/C6H14O3.C3H5ClO/c1-2-6(3-7,4-8)5-9;4-1-3-2-5-3/h7-9H,2-5H2,1H3;3H,1-2H2
Names and Synonyms
- 1,3-Propanediol, 2-Ethyl-2-(Hydroxymethyl)-, Polymer With 2-(Chloromethyl)Oxirane Synonym
- 1,3-Propanediol, 2-ethyl-2-(hydroxymethyl)-, polymer with 2-(chloromethyl)oxirane Synonym
- Trimethylolpropane-epichlorohydrin copolymer Synonym
- 2-Ethyl-2-(hydroxymethyl)-1,3-propanediol polymer with (chloromethyl)oxirane Synonym
- T 856506 Synonym
- 1,3-Propanediol, 2-ethyl-2-(hydroxymethyl)-, polymer with (chloromethyl)oxirane Synonym
- Oxirane, (chloromethyl)-, polymer with 2-ethyl-2-(hydroxymethyl)-1,3-propanediol Synonym
- Epichlorohydrin-trimethylolpropane copolymer Synonym
- Triepoxide 427-61 Synonym
- Denacol EX 320 Synonym
- Epichlorohydrin-trimethylolpropane polymer Synonym
- Oksilin 5 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 226.70 g/mol | CAS Common Chemistry |
| 226.69999999999996 g/mol | RDKit | |
| 226.7 g/mol | RDKit | |
| 226.697 g/mol | chempirical lib | |
| Canonical SMILES | ClCC1OC1.OCC(CO)(CO)CC | CAS Common Chemistry |
| InChI | InChI=1S/C6H14O3.C3H5ClO/c1-2-6(3-7,4-8)5-9;4-1-3-2-5-3/h7-9H,2-5H2,1H3;3H,1-2H2 | CAS Common Chemistry |
| InChI Key | InChIKey=HNCWRXZORGVRPD-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,3-Propanediol, 2-ethyl-2-(hydroxymethyl)-, polymer with 2-(chloromethyl)oxirane | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 73.22 Ų | RDKit |
| 69.92 Ų | chempirical lib | |
| LogP | -0.016300000000000203 | RDKit |
| -0.0163 | RDKit | |
| Molar Refractivity | 54.441400000000044 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 226.097186768 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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.
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MW = 226.70 g/mol. Edit any field — others recompute live.
