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Molecule
Bis(2-Hydroxyethyl) Terephthalate
CAS: 959-26-2 · C12H14O6
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 959-26-2
- Molecular Formula
- C12H14O6
- Molecular Mass
- 254.24 g/mol
Identifiers
CAS Registry Number
959-26-2
SMILES
O=C(OCCO)c1ccc(C(=O)OCCO)cc1
InChI Key
QPKOBORKPHRBPS-UHFFFAOYSA-N
InChI
InChI=1S/C12H14O6/c13-5-7-17-11(15)9-1-2-10(4-3-9)12(16)18-8-6-14/h1-4,13-14H,5-8H2
Names and Synonyms
- Bis(2-Hydroxyethyl) Terephthalate Common Name
- 1,4-Benzenedicarboxylic acid, 1,4-bis(2-hydroxyethyl) ester Synonym
- Terephthalic acid, bis(2-hydroxyethyl) ester Synonym
- 1,4-Benzenedicarboxylic acid, bis(2-hydroxyethyl) ester Synonym
- Ethylene glycol, terephthalate (2:1) Synonym
- Bis(2-hydroxyethyl) terephthalate Synonym
- Bis(β-hydroxyethyl) terephthalate Synonym
- Bis(hydroxyethyl) terephthalate Synonym
- Bis(ethylene glycol) terephthalate Synonym
- Terephthalic acid diethylene glycol ester Synonym
- Nisso BHET Synonym
- BHET-N Synonym
- BHET(J) Synonym
- Terephthalic acid diglycol ester Synonym
- Bis(2-hydroxyethyl) 1,4-benzenedicarboxylate Synonym
- BHET Synonym
- Di-2-hydroxyethyl terephthalate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 254.24 g/mol | CAS Common Chemistry |
| 254.23799999999994 g/mol | RDKit | |
| 254.238 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Bis(2-Hydroxyethyl)_terephthalate | CAS Common Chemistry |
| Canonical SMILES | O=C(OCCO)C1=CC=C(C=C1)C(=O)OCCO | CAS Common Chemistry |
| InChI | InChI=1S/C12H14O6/c13-5-7-17-11(15)9-1-2-10(4-3-9)12(16)18-8-6-14/h1-4,13-14H,5-8H2 | CAS Common Chemistry |
| InChI Key | InChIKey=QPKOBORKPHRBPS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 110 °C | CAS Common Chemistry |
| Name | Bis(2-hydroxyethyl) terephthalate | CAS Common Chemistry |
| Bis(2-Hydroxyethyl) terephthalate | CAS Common Chemistry | |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 93.06 Ų | RDKit |
| LogP | -0.015200000000000047 | RDKit |
| -0.0152 | RDKit | |
| Molar Refractivity | 61.17860000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 254.079038168 g/mol | RDKit |
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
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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.
External Resources
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MW = 254.24 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H14O6.
