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Molecule
1-(1-Isocyanato-1-Methylethyl)-3-(1-Methylethenyl)Benzene
CAS: 2094-99-7 · C13H15NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2094-99-7
- Molecular Formula
- C13H15NO
- Molecular Mass
- 201.27 g/mol
Identifiers
CAS Registry Number
2094-99-7
SMILES
C=C(C)c1cccc(C(C)(C)N=C=O)c1
InChI Key
ZVEMLYIXBCTVOF-UHFFFAOYSA-N
InChI
InChI=1S/C13H15NO/c1-10(2)11-6-5-7-12(8-11)13(3,4)14-9-15/h5-8H,1H2,2-4H3
Names and Synonyms
- 1-(1-Isocyanato-1-Methylethyl)-3-(1-Methylethenyl)Benzene Synonym
- Benzene, 1-(1-isocyanato-1-methylethyl)-3-(1-methylethenyl)- Synonym
- Isocyanic acid, m-isopropenyl-α,α-dimethylbenzyl ester Synonym
- 1-(1-Isocyanato-1-methylethyl)-3-(1-methylethenyl)benzene Synonym
- 3-Isopropenyl-α,α-dimethylbenzyl isocyanate Synonym
- m-TMI Synonym
- TMI Synonym
- m-Isopropenyl-α,α-dimethylbenzyl isocyanate Synonym
- Takenate TMI Synonym
- meta-TMI Synonym
- Dimethyl-m-isopropenylbenzyl isocyanate Synonym
- m-Isopropenylcumyl isocyanate Synonym
- α,α-Dimethyl-m-isopropenylbenzyl isocyanate Synonym
- Cytec TMI Synonym
- m-Isopropenyldimethylbenzyl isocyanate Synonym
- 3-Isopropenyl-α,α′-dimethylbenzyl isocyanate Synonym
- 1-(1-Isocyanato-1-methylethyl)-3-isopropenylbenzene Synonym
- m-Isoprenyl-α,α′-dimethylbenzyl isocyanate Synonym
- 1-(2-Isocyanatopropan-2-yl)-3-(prop-1-en-2-yl)benzene Synonym
- 1-(2-Isocyanatopropan-2-yl)-3-prop-1-en-2-ylbenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 201.27 g/mol | CAS Common Chemistry |
| 201.26899999999995 g/mol | RDKit | |
| 201.269 g/mol | RDKit | |
| Boiling Point | 269.5 °C | CAS Common Chemistry |
| Canonical SMILES | O=C=NC(C=1C=CC=C(C1)C(=C)C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C13H15NO/c1-10(2)11-6-5-7-12(8-11)13(3,4)14-9-15/h5-8H,1H2,2-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ZVEMLYIXBCTVOF-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-(1-Isocyanato-1-methylethyl)-3-(1-methylethenyl)benzene | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 29.43 Ų | RDKit |
| LogP | 3.290600000000002 | RDKit |
| 3.2906 | RDKit | |
| Molar Refractivity | 62.297500000000035 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3077 | RDKit |
| 0.31 | chempirical lib | |
| Exact Mass | 201.1153641 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
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| Shift (ppm) | DEPT | Assignment |
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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 = 201.27 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C13H15NO.
