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Propargite
CAS: 2312-35-8 | C19H26O4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2312-35-8
Molecular Formula:
C19H26O4S
Molecular Mass:
350.48 g/mol
Names and Synonyms:
Propargite
Sulfurous acid, 2-[4-(1,1-dimethylethyl)phenoxy]cyclohexyl 2-propyn-1-yl ester
Sulfurous acid, 2-(p-tert-butylphenoxy)cyclohexyl 2-propynyl ester
Sulfurous acid, 2-[4-(1,1-dimethylethyl)phenoxy]cyclohexyl 2-propynyl ester
2-(p-tert-Butylphenoxy)cyclohexyl 2-propynyl sulfite
Omite
Naugatuck D 014
D 014
Omite 85E
Propargil
Propargite
Comite
Omite 57E
2-(p-tert-Butylphenoxy)cyclohexyl propargyl sulfite
Cyclosulfyne
BPPS
Kelaran
D 014 (ester)
Comite II
Acarit 720EC
2-(4-(tert-Butyl)phenoxy)cyclohexyl prop-2-yn-1-yl sulfite
Identifiers:
SMILES:
C#CCOS(=O)OC1CCCCC1Oc1ccc(C(C)(C)C)cc1
InChI:
InChI=1S/C19H26O4S/c1-5-14-21-24(20)23-18-9-7-6-8-17(18)22-16-12-10-15(11-13-16)19(2,3)4/h1,10-13,17-18H,6-9,14H2,2-4H3
Key Properties
Melting Point
<25 °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 | 350.48 g/mol | CAS Common Chemistry |
| 350.4800000000001 g/mol | RDKit | |
| 350.155180312 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Propargite | CAS Common Chemistry |
| Canonical SMILES | O=S(OCC#C)OC1CCCCC1OC2=CC=C(C=C2)C(C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C19H26O4S/c1-5-14-21-24(20)23-18-9-7-6-8-17(18)22-16-12-10-15(11-13-16)19(2,3)4/h1,10-13,17-18H,6-9,14H2,2-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ZYHMJXZULPZUED-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | <25 °C | CAS Common Chemistry |
| Name | Propargite | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 44.760000000000005 Ų | RDKit |
| LogP | 3.9192000000000027 | RDKit |
| Molar Refractivity | 95.82640000000006 | RDKit |
