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Molecule
2-[(1-Methylethoxy)Methyl]Oxirane
CAS: 4016-14-2 · C6H12O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 4016-14-2
- Molecular Formula
- C6H12O2
- Molecular Mass
- 116.16 g/mol
Identifiers
CAS Registry Number
4016-14-2
SMILES
CC(C)OCC1CO1
InChI Key
NWLUZGJDEZBBRH-UHFFFAOYSA-N
InChI
InChI=1S/C6H12O2/c1-5(2)7-3-6-4-8-6/h5-6H,3-4H2,1-2H3
Names and Synonyms
- 2-[(1-Methylethoxy)Methyl]Oxirane Synonym
- Oxirane, 2-[(1-methylethoxy)methyl]- Synonym
- Propane, 1,2-epoxy-3-isopropoxy- Synonym
- Oxirane, [(1-methylethoxy)methyl]- Synonym
- 2-[(1-Methylethoxy)methyl]oxirane Synonym
- Glycidyl isopropyl ether Synonym
- 3-Isopropoxy-1,2-epoxypropane Synonym
- (Isopropoxymethyl)oxirane Synonym
- Isopropyl glycidyl ether Synonym
- 3-Isopropyloxypropylene oxide Synonym
- 1,2-Epoxy-3-isopropoxypropane Synonym
- 2,3-Epoxypropyl isopropyl ether Synonym
- (±)-Glycidyl isopropyl ether Synonym
- (Isopropyloxymethyl)oxirane Synonym
- [(1-Methylethoxy)methyl]oxirane Synonym
- NSC 4127 Synonym
- NSC 46562 Synonym
- 2-(Isopropoxymethyl)oxirane Synonym
- 3-(Isopropoxy)propylene epoxide Synonym
- 2-[(Propan-2-yloxy)methyl]oxirane Synonym
- 2-(Propan-2-yloxymethyl)oxirane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 116.16 g/mol | CAS Common Chemistry |
| Density | 0.92 g/cm³ | CAS Common Chemistry |
| 0.9186 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Canonical SMILES | O(CC1OC1)C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C6H12O2/c1-5(2)7-3-6-4-8-6/h5-6H,3-4H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=NWLUZGJDEZBBRH-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-[(1-Methylethoxy)methyl]oxirane | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 21.759999999999998 Ų | RDKit |
| 21.76 Ų | RDKit | |
| LogP | 0.8102 | RDKit |
| Molar Refractivity | 30.82799999999998 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 116.083729624 g/mol | RDKit |
| Boiling Point | 137 °C @ 760 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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.
External Resources
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MW = 116.16 g/mol; density = 0.920 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H12O2.
