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Propylidenephthalide
CAS: 17369-59-4 | C11H10O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
17369-59-4
Molecular Formula:
C11H10O2
Molecular Mass:
174.20 g/mol
Names and Synonyms:
Propylidenephthalide
1(3H)-Isobenzofuranone, 3-propylidene-
Phthalide, 3-propylidene-
3-Propylidene-1(3H)-isobenzofuranone
3-Propylidenephthalide
Propylidenephthalide
Celeriax
Identifiers:
SMILES:
CCC=C1OC(=O)c2ccccc21
InChI:
InChI=1S/C11H10O2/c1-2-5-10-8-6-3-4-7-9(8)11(12)13-10/h3-7H,2H2,1H3
Key Properties
Boiling Point
170 °C @ Press: 12 Torr
CAS Common Chemistry
Melting Point
5 °C
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 | 174.20 g/mol | CAS Common Chemistry |
| 174.19899999999998 g/mol | RDKit | |
| 174.06807956 g/mol | RDKit | |
| Boiling Point | 170 °C @ Press: 12 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C1OC(=CCC)C=2C=CC=CC12 | CAS Common Chemistry |
| InChI | InChI=1S/C11H10O2/c1-2-5-10-8-6-3-4-7-9(8)11(12)13-10/h3-7H,2H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=NGSZDVVHIGAMOJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 5 °C | CAS Common Chemistry |
| Name | Propylidenephthalide | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 2.6079000000000008 | RDKit |
| Molar Refractivity | 50.125500000000024 | RDKit |
