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Molecule
Propargite
CAS: 2312-35-8 · C19H26O4S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2312-35-8
- Molecular Formula
- C19H26O4S
- Molecular Mass
- 350.48 g/mol
Identifiers
CAS Registry Number
2312-35-8
SMILES
C#CCOS(=O)OC1CCCCC1Oc1ccc(C(C)(C)C)cc1
InChI Key
ZYHMJXZULPZUED-UHFFFAOYSA-N
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
Names and Synonyms
- Propargite Common Name
- Sulfurous acid, 2-[4-(1,1-dimethylethyl)phenoxy]cyclohexyl 2-propyn-1-yl ester Synonym
- Sulfurous acid, 2-(p-tert-butylphenoxy)cyclohexyl 2-propynyl ester Synonym
- Sulfurous acid, 2-[4-(1,1-dimethylethyl)phenoxy]cyclohexyl 2-propynyl ester Synonym
- 2-(p-tert-Butylphenoxy)cyclohexyl 2-propynyl sulfite Synonym
- Omite Synonym
- Naugatuck D 014 Synonym
- D 014 Synonym
- Omite 85E Synonym
- Propargil Synonym
- Propargite Synonym
- Comite Synonym
- Omite 57E Synonym
- 2-(p-tert-Butylphenoxy)cyclohexyl propargyl sulfite Synonym
- Cyclosulfyne Synonym
- BPPS Synonym
- Kelaran Synonym
- D 014 (ester) Synonym
- Comite II Synonym
- Acarit 720EC Synonym
- 2-(4-(tert-Butyl)phenoxy)cyclohexyl prop-2-yn-1-yl sulfite Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 350.48 g/mol | CAS Common Chemistry |
| 350.4800000000001 g/mol | RDKit | |
| 350.473 g/mol | chempirical lib | |
| 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 |
| 44.76 Ų | RDKit | |
| LogP | 3.9192000000000027 | RDKit |
| 3.9192 | RDKit | |
| Molar Refractivity | 95.82640000000006 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5789 | RDKit |
| 0.58 | chempirical lib | |
| Exact Mass | 350.155180312 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 |
|---|
200 ppm
180
160
140
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100
80
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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 = 350.48 g/mol. Edit any field — others recompute live.
