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Molecule
Promecarb
CAS: 2631-37-0 · C12H17NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 2631-37-0
- Molecular Formula
- C12H17NO2
- Molecular Mass
- 207.27 g/mol
Identifiers
CAS Registry Number
2631-37-0
SMILES
CN=C(O)Oc1cc(C)cc(C(C)C)c1
InChI Key
DTAPQAJKAFRNJB-UHFFFAOYSA-N
InChI
InChI=1S/C12H17NO2/c1-8(2)10-5-9(3)6-11(7-10)15-12(14)13-4/h5-8H,1-4H3,(H,13,14)
Names and Synonyms
- Promecarb Synonym
- Phenol, 3-methyl-5-(1-methylethyl)-, 1-(N-methylcarbamate) Synonym
- Carbamic acid, methyl-, m-cym-5-yl ester Synonym
- Phenol, 3-methyl-5-(1-methylethyl)-, methylcarbamate Synonym
- EP 316 Synonym
- Schering 34615 Synonym
- m-Cym-5-yl methylcarbamate Synonym
- Minacide Synonym
- Morton EP-316 Synonym
- ITC Synonym
- Sch 34615 Synonym
- 3-Methyl-5-isopropylphenyl methylcarbamate Synonym
- Promecarb Synonym
- Carbamult Synonym
- 3-Methyl-5-isopropylphenyl N-methylcarbamate Synonym
- 3-Isopropyl-5-methylphenyl N-methylcarbamate Synonym
- 3-Isopropyl-5-methylphenyl methylcarbamate Synonym
- NSC 35378 Synonym
- 3-Methyl-5-i-propylphenyl N-methylcarbamate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 207.27 g/mol | CAS Common Chemistry |
| 207.273 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Promecarb | CAS Common Chemistry |
| Canonical SMILES | O=C(OC=1C=C(C=C(C1)C(C)C)C)NC | CAS Common Chemistry |
| InChI | InChI=1S/C12H17NO2/c1-8(2)10-5-9(3)6-11(7-10)15-12(14)13-4/h5-8H,1-4H3,(H,13,14) | CAS Common Chemistry |
| InChI Key | InChIKey=DTAPQAJKAFRNJB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 87-87.5 °C | CAS Common Chemistry |
| Name | Promecarb | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 41.82000000000001 Ų | RDKit |
| 41.82 Ų | RDKit | |
| LogP | 3.0410200000000014 | RDKit |
| 3.041 | RDKit | |
| Molar Refractivity | 61.883800000000036 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4167 | RDKit |
| 0.42 | chempirical lib | |
| Exact Mass | 207.125928784 g/mol | RDKit |
| Boiling Point | 117 °C @ 0.1 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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.
External Resources
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MW = 207.27 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H17NO2.
