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Molecule
Isochroman
CAS: 493-05-0 · C9H10O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 493-05-0
- Molecular Formula
- C9H10O
- Molecular Mass
- 134.18 g/mol
Identifiers
CAS Registry Number
493-05-0
SMILES
c1ccc2c(c1)CCOC2
InChI Key
HEBMCVBCEDMUOF-UHFFFAOYSA-N
InChI
InChI=1S/C9H10O/c1-2-4-9-7-10-6-5-8(9)3-1/h1-4H,5-7H2
Names and Synonyms
- Isochroman Common Name
- 1H-2-Benzopyran, 3,4-dihydro- Synonym
- Isochroman Synonym
- 3,4-Dihydro-1H-2-benzopyran Synonym
- NSC 63362 Synonym
- 1,2,3,4-Tetrahydrobenzo[c]pyran Synonym
- 3,4-Dihydro-1H-isochromene Synonym
- 3,4-Dihydro-1H-benzo[c]pyran Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 134.18 g/mol | CAS Common Chemistry |
| 134.17799999999997 g/mol | RDKit | |
| 134.178 g/mol | RDKit | |
| Density | 1.07 g/cm³ | CAS Common Chemistry |
| 1.068 g/cm3 @ 17.5 °C | CAS Common Chemistry | |
| Canonical SMILES | O1CC=2C=CC=CC2CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H10O/c1-2-4-9-7-10-6-5-8(9)3-1/h1-4H,5-7H2 | CAS Common Chemistry |
| InChI Key | InChIKey=HEBMCVBCEDMUOF-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Isochroman | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 9.23 Ų | RDKit |
| LogP | 1.7593 | RDKit |
| 1.9 | chempirical lib | |
| Molar Refractivity | 39.802000000000014 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 134.07316494 g/mol | RDKit |
| Boiling Point | 67-69 °C @ 2 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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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Quick conversion
MW = 134.18 g/mol; density = 1.070 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H10O.
