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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
Names and Synonyms:
Isochroman
1H-2-Benzopyran, 3,4-dihydro-
Isochroman
3,4-Dihydro-1H-2-benzopyran
NSC 63362
1,2,3,4-Tetrahydrobenzo[c]pyran
3,4-Dihydro-1H-isochromene
3,4-Dihydro-1H-benzo[c]pyran
Identifiers:
SMILES:
c1ccc2c(c1)CCOC2
InChI:
InChI=1S/C9H10O/c1-2-4-9-7-10-6-5-8(9)3-1/h1-4H,5-7H2
Key Properties
Boiling Point
67-69 °C @ Press: 2 Torr
CAS Common Chemistry
Density
1.07 g/cm³
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 134.18 g/mol | CAS Common Chemistry |
| 134.17799999999997 g/mol | RDKit | |
| 134.07316494 g/mol | RDKit | |
| Density | 1.07 g/cm³ | CAS Common Chemistry |
| 1.068 g/cm3 @ Temp: 17.5 °C | CAS Common Chemistry | |
| Boiling Point | 67-69 °C @ Press: 2 Torr | 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 |
| Molar Refractivity | 39.802000000000014 | RDKit |
