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Bis(2-Hydroxyethyl) Terephthalate
CAS: 959-26-2 | C12H14O6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
959-26-2
Molecular Formula:
C12H14O6
Molecular Mass:
254.24 g/mol
Names and Synonyms:
Bis(2-Hydroxyethyl) Terephthalate
1,4-Benzenedicarboxylic acid, 1,4-bis(2-hydroxyethyl) ester
Terephthalic acid, bis(2-hydroxyethyl) ester
1,4-Benzenedicarboxylic acid, bis(2-hydroxyethyl) ester
Ethylene glycol, terephthalate (2:1)
Bis(2-hydroxyethyl) terephthalate
Bis(β-hydroxyethyl) terephthalate
Bis(hydroxyethyl) terephthalate
Bis(ethylene glycol) terephthalate
Terephthalic acid diethylene glycol ester
Nisso BHET
BHET-N
BHET(J)
Terephthalic acid diglycol ester
Bis(2-hydroxyethyl) 1,4-benzenedicarboxylate
BHET
Di-2-hydroxyethyl terephthalate
Identifiers:
SMILES:
O=C(OCCO)c1ccc(C(=O)OCCO)cc1
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
Key Properties
Melting Point
110 °C
CAS Common Chemistry
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 |
|---|
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 254.24 g/mol | CAS Common Chemistry |
| 254.23799999999994 g/mol | RDKit | |
| 254.079038168 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 |
| Molar Refractivity | 61.17860000000004 | RDKit |
