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2,4,7,9-Tetramethyl-5-Decyne-4,7-Diol
CAS: 126-86-3 | C14H26O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
126-86-3
Molecular Formula:
C14H26O2
Molecular Mass:
226.36 g/mol
Names and Synonyms:
2,4,7,9-Tetramethyl-5-Decyne-4,7-Diol
5-Decyne-4,7-diol, 2,4,7,9-tetramethyl-
2,4,7,9-Tetramethyl-5-decyne-4,7-diol
Surfynol 104
Surfynol 104A
Surfynol 104E
1,4-Diisobutyl-1,4-dimethylbutynediol
Surfynol TG
Surfynol 104H
Surfynol 104PA
Olfine STG-E
Surfynol CT 111
Surfynol 104BC
NSC 5630
Olfine AK 02
2,4,7,9-Tetramethyl-5-decyn-4,7-diol
Acetylenol E 00
Olfine PD 301
PD 301
104E
Zetasperse 1200
Surfynol PG 50
LA-W 1092
Olfine PD 001
104H
Surfadol 541
TMDDO
TMDD
GS 850PA
Tuyile FS 204
Surfynol DF 104E
PD 001
104BC
Identifiers:
SMILES:
CC(C)CC(C)(O)C#CC(C)(O)CC(C)C
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
Key Properties
Boiling Point
153-157 °C @ Press: 20 Torr
CAS Common Chemistry
Melting Point
56-60 °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 | 226.36 g/mol | CAS Common Chemistry |
| 226.35999999999996 g/mol | RDKit | |
| 226.193280072 g/mol | RDKit | |
| Boiling Point | 153-157 °C @ Press: 20 Torr | CAS Common Chemistry |
| 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 |
| Molar Refractivity | 67.93360000000006 | RDKit |
