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Molecule
2,4,7,9-Tetramethyl-5-Decyne-4,7-Diol
CAS: 126-86-3 · C14H26O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 126-86-3
- Molecular Formula
- C14H26O2
- Molecular Mass
- 226.36 g/mol
Identifiers
CAS Registry Number
126-86-3
SMILES
CC(C)CC(C)(O)C#CC(C)(O)CC(C)C
InChI Key
LXOFYPKXCSULTL-UHFFFAOYSA-N
InChI
InChI=1S/C14H26O2/c1-11(2)9-13(5,15)7-8-14(6,16)10-12(3)4/h11-12,15-16H,9-10H2,1-6H3
Names and Synonyms
- 2,4,7,9-Tetramethyl-5-Decyne-4,7-Diol Systematic Name
- 5-Decyne-4,7-diol, 2,4,7,9-tetramethyl- Synonym
- 2,4,7,9-Tetramethyl-5-decyne-4,7-diol Synonym
- Surfynol 104 Synonym
- Surfynol 104A Synonym
- Surfynol 104E Synonym
- 1,4-Diisobutyl-1,4-dimethylbutynediol Synonym
- Surfynol TG Synonym
- Surfynol 104H Synonym
- Surfynol 104PA Synonym
- Olfine STG-E Synonym
- Surfynol CT 111 Synonym
- Surfynol 104BC Synonym
- NSC 5630 Synonym
- Olfine AK 02 Synonym
- 2,4,7,9-Tetramethyl-5-decyn-4,7-diol Synonym
- Acetylenol E 00 Synonym
- Olfine PD 301 Synonym
- PD 301 Synonym
- 104E Synonym
- Zetasperse 1200 Synonym
- Surfynol PG 50 Synonym
- LA-W 1092 Synonym
- Olfine PD 001 Synonym
- 104H Synonym
- Surfadol 541 Synonym
- TMDDO Synonym
- TMDD Synonym
- GS 850PA Synonym
- Tuyile FS 204 Synonym
- Surfynol DF 104E Synonym
- PD 001 Synonym
- 104BC Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 226.36 g/mol | CAS Common Chemistry |
| 226.35999999999996 g/mol | RDKit | |
| Canonical SMILES | OC(C#CC(O)(C)CC(C)C)(C)CC(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C14H26O2/c1-11(2)9-13(5,15)7-8-14(6,16)10-12(3)4/h11-12,15-16H,9-10H2,1-6H3 | CAS Common Chemistry |
| InChI Key | InChIKey=LXOFYPKXCSULTL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 56-60 °C | CAS Common Chemistry |
| Name | 2,4,7,9-Tetramethyl-5-decyne-4,7-diol | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 40.46 Ų | RDKit |
| LogP | 2.5840000000000005 | RDKit |
| 2.584 | RDKit | |
| Molar Refractivity | 67.93360000000006 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8571 | RDKit |
| 0.86 | chempirical lib | |
| Exact Mass | 226.193280072 g/mol | RDKit |
| Boiling Point | 153-157 °C @ 20 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
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MW = 226.36 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C14H26O2.
